data_5941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5941 _Entry.Title ; Proton chemical shift assignments for cycloCP-11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-09-09 _Entry.Accession_date 2003-09-09 _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 Annett Rozek . . . 5941 2 Jon-Paul Powers . S. . 5941 3 Carol Friedrich . L. . 5941 4 Robert Hancock . E.W. . 5941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 128 5941 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4552 'The proton chemical shifts for the native parent peptide indolicidin' 5941 BMRB 5938 'CP-11in DPC micelles' 5941 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5941 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14640680 _Citation.Full_citation . _Citation.Title ; Structure-based design of an indolicidin peptide analogue with increased protease stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 48 _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 14130 _Citation.Page_last 14138 _Citation.Year 2003 _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 Annet Rozek . . . 5941 1 2 Jon-Paul Powers . S. . 5941 1 3 Carol Friedrich . L. . 5941 1 4 Robert Hancock . E.W. . 5941 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial cationic peptide' 5941 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 5941 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11123901 _Citation.Full_citation ; Rozek A, Friedrich CL, Hancock RE. Biochemistry. 2000 Dec 26;39(51):15765-74. ; _Citation.Title 'Structure of the bovine antimicrobial peptide indolicidin bound to dodecylphosphocholine and sodium dodecyl sulfate micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 51 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 15765 _Citation.Page_last 15774 _Citation.Year 2000 _Citation.Details ; Indolicidin is a cationic, 13-residue antimicrobial peptide (ILPWKWPWWPWRR-NH(2)) which is unusually rich in tryptophan and proline. Its antimicrobial action involves the bacterial cytoplasmic membrane. Fluorescence and circular dichroism spectra demonstrated the structural similarity of indolicidin in complexes with large unilamellar phospolipid vesicles and with detergent micelles. The structure of indolicidin bound to zwitterionic dodecylphosphocholine (DPC) and anionic sodium dodecyl sulfate (SDS) micelles was determined using NMR methods and shown to represent a unique membrane-associated peptide structure. The backbone structure in DPC, well defined between residues 3 and 11, was extended, with two half-turns at residues Lys-5 and Trp-8. The backbone structure in SDS, well defined between residues 5 and 11, was also extended, but lacked the bend in the C-terminal half. Indolicidin in complexes with DPC had a central hydrophobic core composed of proline and tryptophan, which was bracketed by positively charged regions near the peptide termini. The tryptophan side chains, with one exception, folded flat against the peptide backbone, thus giving the molecule a wedge shape. Indolicidin in complexes with SDS had an arrangement of hydrophobic and cationic regions similar to that found in the presence of DPC. The tryptophan side chains were less well defined than for indolicidin in DPC and extended away from the peptide backbone. The preferred location of indolicidin in DPC micelles and lipid bilayers, analyzed using spin-label probes, was at the membrane interface. ; 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 A. Rozek A. . . 5941 2 2 C.L. Friedrich C. L. . 5941 2 3 R.E. Hancock R. E. . 5941 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_cycloCP-11 _Assembly.Sf_category assembly _Assembly.Sf_framecode cycloCP-11 _Assembly.Entry_ID 5941 _Assembly.ID 1 _Assembly.Name 'cycloCP-11in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 5941 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 'cycloCP-11 monomer' 1 $indolicidin . . . native . . . . . 5941 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 2 2 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 5941 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1QX9 . . . . . . 5941 1 yes PDB 1QXQ . . . . . 'linearized peptide' 5941 1 yes PDB 1G89 . . . . . ; Parent peptide indolicidin, P3 and W4 in indolicidin were replaced with K and K was added at C-terminus. C2 and C14 in cycloCP-11 were indroduced to enable cyclization. ; 5941 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cycloCP-11in DPC micelles' system 5941 1 cycloCP-11 abbreviation 5941 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antimicrobial peptide' 5941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_indolicidin _Entity.Sf_category entity _Entity.Sf_framecode indolicidin _Entity.Entry_ID 5941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name indolicidin _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 ICLKKWPWWPWRRCKX _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 16 _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 2084 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'tryptophan and proline rich' _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2005-11-22 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 . . REF NP_777252.1 . 'cathelicidin 4 [indolicidin] [Bostaurus]' . . . . . 10.42 144 100 100 3.5 . . . . 5941 1 . . SWISS-PROT P33046 . 'INDC_BOVIN Indolicidin precursor' . . . . . 10.42 144 100 100 3.5 . . . . 5941 1 . . EMBL CAA47755.1 . 'cathelicidin [Bos taurus]' . . . . . 10.42 144 100 100 3.5 . . . . 5941 1 . . GenBank AAB21494.1 . 'indolicidin=antimicrobial peptide[cattle, neutrophils, Peptide, 13 aa]' . . . . . 115.38 13 100 100 3.5 . . . . 5941 1 . . PDB 1QXQ . 'A Chain A, Structure Of An IndolicidinPeptide Derivative With Higher Charge' . . . . . 107.14 14 100 100 0.32 . . . . 5941 1 . . PDB 1QX9 . 'A Chain A, Structure Of A Cyclic IndolicidinPeptide Derivative With Higher Charge' . . . . . 93.75 16 100 100 0.001 . . . . 5941 1 . . PDB 1G89 . 'A Chain A, Structure Of The BovineAntimicrobial Peptide Indolicidin Bound ToDodecylphosphocholine Micelles' . . . . . 107.14 14 100 100 3.5 . . . . 5941 1 . . PDB 1G8C . 'A Chain A, Structure Of The BovineAntimicrobial Peptide Indolicidin Bound To SodiumDodecyl Sulfate Micelles' . . . . . 107.14 14 100 100 3.5 . . . . 5941 1 . . BMRB 5938 . indolicidin . . . . . 115.38 13 100 100 0.32 . . . . 5941 1 . . BMRB 5941 . indolicidin . . . . . 100.00 15 100 100 0.001 . . . . 5941 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID indolicidin common 5941 1 cycloCP-11 variant 5941 1 indolicidin abbreviation 5941 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 . ILE . 5941 1 2 . CYS . 5941 1 3 . LEU . 5941 1 4 . LYS . 5941 1 5 . LYS . 5941 1 6 . TRP . 5941 1 7 . PRO . 5941 1 8 . TRP . 5941 1 9 . TRP . 5941 1 10 . PRO . 5941 1 11 . TRP . 5941 1 12 . ARG . 5941 1 13 . ARG . 5941 1 14 . CYS . 5941 1 15 . LYS . 5941 1 16 . NH2 . 5941 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 . ILE 1 1 5941 1 . CYS 2 2 5941 1 . LEU 3 3 5941 1 . LYS 4 4 5941 1 . LYS 5 5 5941 1 . TRP 6 6 5941 1 . PRO 7 7 5941 1 . TRP 8 8 5941 1 . TRP 9 9 5941 1 . PRO 10 10 5941 1 . TRP 11 11 5941 1 . ARG 12 12 5941 1 . ARG 13 13 5941 1 . CYS 14 14 5941 1 . LYS 15 15 5941 1 . NH2 16 16 5941 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 5941 _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 $indolicidin . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 5941 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 5941 _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 $indolicidin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'FMOC-based solid phase synthesis' . . 5941 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 5941 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 11:58:19 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 N SMILES ACDLabs 10.04 5941 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5941 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5941 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5941 NH2 [NH2] SMILES CACTVS 3.341 5941 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5941 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5941 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 5941 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5941 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 . 5941 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5941 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5941 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 . 5941 NH2 2 . SING N HN2 no N 2 . 5941 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5941 _Sample.ID 1 _Sample.Type micelles _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 indolicidin . . . 1 $indolicidin . . 2 . . mM . . . . 5941 1 2 DPC . . . . . . . 200 . . mM . . . . 5941 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5941 _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 4.6 0.2 n/a 5941 1 temperature 310 1 K 5941 1 'ionic strength' 202 . mM 5941 1 pressure 1 . atm 5941 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 5941 _Software.ID 1 _Software.Name NMRPIPE _Software.Version 2002 _Software.Details 'Frank Delaglio, NIH' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5941 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 5941 _Software.ID 2 _Software.Name NMRVIEW _Software.Version 5.0.4 _Software.Details 'Bruce Johnson, Merck' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 5941 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5941 _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 5941 _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 NMR_spectrometer Varian Inova . 600 . . . 5941 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 5941 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5941 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5941 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5941 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 5941 _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 H2O H . . . . ppm 4.60 internal direct 1.0 internal spherical parallel . . . . . . 5941 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 5941 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 ; Several unassigned signals were observed that may correspond to a minor conformational species ; _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 . 5941 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 ILE HA H 1 3.86 0.01 . 1 . . . . . . . . 5941 1 2 . 1 1 1 1 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . 5941 1 3 . 1 1 1 1 ILE HG12 H 1 1.51 0.01 . 2 . . . . . . . . 5941 1 4 . 1 1 1 1 ILE HG13 H 1 1.12 0.01 . 2 . . . . . . . . 5941 1 5 . 1 1 1 1 ILE HG21 H 1 0.90 0.01 . 1 . . . . . . . . 5941 1 6 . 1 1 1 1 ILE HG22 H 1 0.90 0.01 . 1 . . . . . . . . 5941 1 7 . 1 1 1 1 ILE HG23 H 1 0.90 0.01 . 1 . . . . . . . . 5941 1 8 . 1 1 1 1 ILE HD11 H 1 0.84 0.01 . 1 . . . . . . . . 5941 1 9 . 1 1 1 1 ILE HD12 H 1 0.84 0.01 . 1 . . . . . . . . 5941 1 10 . 1 1 1 1 ILE HD13 H 1 0.84 0.01 . 1 . . . . . . . . 5941 1 11 . 1 1 2 2 CYS H H 1 8.80 0.01 . 1 . . . . . . . . 5941 1 12 . 1 1 2 2 CYS HA H 1 4.95 0.01 . 1 . . . . . . . . 5941 1 13 . 1 1 2 2 CYS HB2 H 1 2.93 0.01 . 2 . . . . . . . . 5941 1 14 . 1 1 2 2 CYS HB3 H 1 3.00 0.01 . 2 . . . . . . . . 5941 1 15 . 1 1 3 3 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 5941 1 16 . 1 1 3 3 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 5941 1 17 . 1 1 3 3 LEU HB2 H 1 1.26 0.01 . 2 . . . . . . . . 5941 1 18 . 1 1 3 3 LEU HB3 H 1 1.08 0.01 . 2 . . . . . . . . 5941 1 19 . 1 1 3 3 LEU HG H 1 1.18 0.01 . 1 . . . . . . . . 5941 1 20 . 1 1 3 3 LEU HD11 H 1 0.44 0.01 . 2 . . . . . . . . 5941 1 21 . 1 1 3 3 LEU HD12 H 1 0.44 0.01 . 2 . . . . . . . . 5941 1 22 . 1 1 3 3 LEU HD13 H 1 0.44 0.01 . 2 . . . . . . . . 5941 1 23 . 1 1 3 3 LEU HD21 H 1 0.38 0.01 . 2 . . . . . . . . 5941 1 24 . 1 1 3 3 LEU HD22 H 1 0.38 0.01 . 2 . . . . . . . . 5941 1 25 . 1 1 3 3 LEU HD23 H 1 0.38 0.01 . 2 . . . . . . . . 5941 1 26 . 1 1 4 4 LYS H H 1 8.01 0.01 . 1 . . . . . . . . 5941 1 27 . 1 1 4 4 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 5941 1 28 . 1 1 4 4 LYS HB2 H 1 1.27 0.01 . 1 . . . . . . . . 5941 1 29 . 1 1 4 4 LYS HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5941 1 30 . 1 1 4 4 LYS HG2 H 1 1.22 0.01 . 1 . . . . . . . . 5941 1 31 . 1 1 4 4 LYS HG3 H 1 1.22 0.01 . 1 . . . . . . . . 5941 1 32 . 1 1 4 4 LYS HD2 H 1 1.56 0.01 . 1 . . . . . . . . 5941 1 33 . 1 1 4 4 LYS HD3 H 1 1.56 0.01 . 1 . . . . . . . . 5941 1 34 . 1 1 4 4 LYS HE2 H 1 2.87 0.01 . 1 . . . . . . . . 5941 1 35 . 1 1 4 4 LYS HE3 H 1 2.87 0.01 . 1 . . . . . . . . 5941 1 36 . 1 1 4 4 LYS HZ1 H 1 7.47 0.01 . 1 . . . . . . . . 5941 1 37 . 1 1 4 4 LYS HZ2 H 1 7.47 0.01 . 1 . . . . . . . . 5941 1 38 . 1 1 4 4 LYS HZ3 H 1 7.47 0.01 . 1 . . . . . . . . 5941 1 39 . 1 1 5 5 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 5941 1 40 . 1 1 5 5 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 5941 1 41 . 1 1 5 5 LYS HB2 H 1 1.28 0.01 . 1 . . . . . . . . 5941 1 42 . 1 1 5 5 LYS HB3 H 1 1.28 0.01 . 1 . . . . . . . . 5941 1 43 . 1 1 5 5 LYS HG2 H 1 0.87 0.01 . 1 . . . . . . . . 5941 1 44 . 1 1 5 5 LYS HG3 H 1 0.87 0.01 . 1 . . . . . . . . 5941 1 45 . 1 1 5 5 LYS HD2 H 1 1.30 0.01 . 1 . . . . . . . . 5941 1 46 . 1 1 5 5 LYS HD3 H 1 1.30 0.01 . 1 . . . . . . . . 5941 1 47 . 1 1 5 5 LYS HE2 H 1 2.64 0.01 . 1 . . . . . . . . 5941 1 48 . 1 1 5 5 LYS HE3 H 1 2.64 0.01 . 1 . . . . . . . . 5941 1 49 . 1 1 5 5 LYS HZ1 H 1 7.54 0.01 . 2 . . . . . . . . 5941 1 50 . 1 1 5 5 LYS HZ2 H 1 7.54 0.01 . 2 . . . . . . . . 5941 1 51 . 1 1 5 5 LYS HZ3 H 1 7.54 0.01 . 2 . . . . . . . . 5941 1 52 . 1 1 6 6 TRP H H 1 7.69 0.01 . 1 . . . . . . . . 5941 1 53 . 1 1 6 6 TRP HA H 1 4.76 0.01 . 1 . . . . . . . . 5941 1 54 . 1 1 6 6 TRP HB2 H 1 2.74 0.01 . 2 . . . . . . . . 5941 1 55 . 1 1 6 6 TRP HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5941 1 56 . 1 1 6 6 TRP HD1 H 1 7.26 0.01 . 1 . . . . . . . . 5941 1 57 . 1 1 6 6 TRP HE1 H 1 10.40 0.01 . 1 . . . . . . . . 5941 1 58 . 1 1 6 6 TRP HE3 H 1 7.13 0.01 . 1 . . . . . . . . 5941 1 59 . 1 1 6 6 TRP HZ2 H 1 7.35 0.01 . 1 . . . . . . . . 5941 1 60 . 1 1 6 6 TRP HZ3 H 1 6.75 0.01 . 1 . . . . . . . . 5941 1 61 . 1 1 6 6 TRP HH2 H 1 6.98 0.01 . 1 . . . . . . . . 5941 1 62 . 1 1 7 7 PRO HA H 1 4.21 0.01 . 1 . . . . . . . . 5941 1 63 . 1 1 7 7 PRO HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5941 1 64 . 1 1 7 7 PRO HB3 H 1 2.19 0.01 . 2 . . . . . . . . 5941 1 65 . 1 1 7 7 PRO HG2 H 1 1.88 0.01 . 2 . . . . . . . . 5941 1 66 . 1 1 7 7 PRO HG3 H 1 1.96 0.01 . 2 . . . . . . . . 5941 1 67 . 1 1 7 7 PRO HD2 H 1 3.65 0.01 . 2 . . . . . . . . 5941 1 68 . 1 1 7 7 PRO HD3 H 1 3.82 0.01 . 2 . . . . . . . . 5941 1 69 . 1 1 8 8 TRP H H 1 6.47 0.01 . 1 . . . . . . . . 5941 1 70 . 1 1 8 8 TRP HA H 1 4.37 0.01 . 1 . . . . . . . . 5941 1 71 . 1 1 8 8 TRP HB2 H 1 3.11 0.01 . 1 . . . . . . . . 5941 1 72 . 1 1 8 8 TRP HB3 H 1 3.11 0.01 . 1 . . . . . . . . 5941 1 73 . 1 1 8 8 TRP HD1 H 1 7.23 0.01 . 1 . . . . . . . . 5941 1 74 . 1 1 8 8 TRP HE1 H 1 10.47 0.01 . 1 . . . . . . . . 5941 1 75 . 1 1 8 8 TRP HE3 H 1 7.28 0.01 . 4 . . . . . . . . 5941 1 76 . 1 1 8 8 TRP HZ2 H 1 6.69 0.01 . 1 . . . . . . . . 5941 1 77 . 1 1 8 8 TRP HZ3 H 1 7.28 0.01 . 4 . . . . . . . . 5941 1 78 . 1 1 8 8 TRP HH2 H 1 6.91 0.01 . 1 . . . . . . . . 5941 1 79 . 1 1 9 9 TRP H H 1 7.36 0.01 . 1 . . . . . . . . 5941 1 80 . 1 1 9 9 TRP HA H 1 4.66 0.01 . 1 . . . . . . . . 5941 1 81 . 1 1 9 9 TRP HB2 H 1 2.95 0.01 . 2 . . . . . . . . 5941 1 82 . 1 1 9 9 TRP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5941 1 83 . 1 1 9 9 TRP HD1 H 1 7.14 0.01 . 1 . . . . . . . . 5941 1 84 . 1 1 9 9 TRP HE1 H 1 10.30 0.01 . 1 . . . . . . . . 5941 1 85 . 1 1 9 9 TRP HE3 H 1 7.65 0.01 . 1 . . . . . . . . 5941 1 86 . 1 1 9 9 TRP HZ2 H 1 7.52 0.01 . 1 . . . . . . . . 5941 1 87 . 1 1 9 9 TRP HZ3 H 1 7.17 0.01 . 1 . . . . . . . . 5941 1 88 . 1 1 9 9 TRP HH2 H 1 7.18 0.01 . 1 . . . . . . . . 5941 1 89 . 1 1 10 10 PRO HA H 1 4.12 0.01 . 1 . . . . . . . . 5941 1 90 . 1 1 10 10 PRO HB2 H 1 0.71 0.01 . 2 . . . . . . . . 5941 1 91 . 1 1 10 10 PRO HB3 H 1 1.63 0.01 . 2 . . . . . . . . 5941 1 92 . 1 1 10 10 PRO HG2 H 1 0.28 0.01 . 2 . . . . . . . . 5941 1 93 . 1 1 10 10 PRO HG3 H 1 1.12 0.01 . 2 . . . . . . . . 5941 1 94 . 1 1 10 10 PRO HD2 H 1 2.23 0.01 . 2 . . . . . . . . 5941 1 95 . 1 1 10 10 PRO HD3 H 1 3.57 0.01 . 2 . . . . . . . . 5941 1 96 . 1 1 11 11 TRP H H 1 5.78 0.01 . 1 . . . . . . . . 5941 1 97 . 1 1 11 11 TRP HA H 1 4.74 0.01 . 1 . . . . . . . . 5941 1 98 . 1 1 11 11 TRP HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5941 1 99 . 1 1 11 11 TRP HB3 H 1 3.35 0.01 . 2 . . . . . . . . 5941 1 100 . 1 1 11 11 TRP HD1 H 1 7.18 0.01 . 1 . . . . . . . . 5941 1 101 . 1 1 11 11 TRP HE1 H 1 10.50 0.01 . 1 . . . . . . . . 5941 1 102 . 1 1 11 11 TRP HE3 H 1 6.48 0.01 . 1 . . . . . . . . 5941 1 103 . 1 1 11 11 TRP HZ2 H 1 7.24 0.01 . 1 . . . . . . . . 5941 1 104 . 1 1 11 11 TRP HZ3 H 1 6.39 0.01 . 1 . . . . . . . . 5941 1 105 . 1 1 11 11 TRP HH2 H 1 6.82 0.01 . 1 . . . . . . . . 5941 1 106 . 1 1 12 12 ARG H H 1 8.30 0.01 . 1 . . . . . . . . 5941 1 107 . 1 1 12 12 ARG HA H 1 4.31 0.01 . 1 . . . . . . . . 5941 1 108 . 1 1 12 12 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5941 1 109 . 1 1 12 12 ARG HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5941 1 110 . 1 1 12 12 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5941 1 111 . 1 1 12 12 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5941 1 112 . 1 1 12 12 ARG HD2 H 1 3.18 0.01 . 1 . . . . . . . . 5941 1 113 . 1 1 12 12 ARG HD3 H 1 3.18 0.01 . 1 . . . . . . . . 5941 1 114 . 1 1 12 12 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . 5941 1 115 . 1 1 13 13 ARG H H 1 8.31 0.01 . 1 . . . . . . . . 5941 1 116 . 1 1 13 13 ARG HA H 1 4.47 0.01 . 1 . . . . . . . . 5941 1 117 . 1 1 13 13 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5941 1 118 . 1 1 13 13 ARG HB3 H 1 1.89 0.01 . 2 . . . . . . . . 5941 1 119 . 1 1 13 13 ARG HG2 H 1 1.56 0.01 . 2 . . . . . . . . 5941 1 120 . 1 1 13 13 ARG HG3 H 1 1.66 0.01 . 2 . . . . . . . . 5941 1 121 . 1 1 13 13 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 5941 1 122 . 1 1 13 13 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 5941 1 123 . 1 1 13 13 ARG HE H 1 7.25 0.01 . 1 . . . . . . . . 5941 1 124 . 1 1 14 14 CYS H H 1 8.15 0.01 . 1 . . . . . . . . 5941 1 125 . 1 1 14 14 CYS HA H 1 4.83 0.01 . 1 . . . . . . . . 5941 1 126 . 1 1 14 14 CYS HB2 H 1 3.04 0.01 . 2 . . . . . . . . 5941 1 127 . 1 1 14 14 CYS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5941 1 128 . 1 1 15 15 LYS H H 1 8.41 0.01 . 1 . . . . . . . . 5941 1 129 . 1 1 15 15 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 5941 1 130 . 1 1 15 15 LYS HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5941 1 131 . 1 1 15 15 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5941 1 132 . 1 1 15 15 LYS HG2 H 1 1.39 0.01 . 2 . . . . . . . . 5941 1 133 . 1 1 15 15 LYS HG3 H 1 1.39 0.01 . 2 . . . . . . . . 5941 1 134 . 1 1 15 15 LYS HD2 H 1 1.63 0.01 . 2 . . . . . . . . 5941 1 135 . 1 1 15 15 LYS HD3 H 1 1.63 0.01 . 2 . . . . . . . . 5941 1 136 . 1 1 15 15 LYS HE2 H 1 2.91 0.01 . 2 . . . . . . . . 5941 1 137 . 1 1 15 15 LYS HE3 H 1 2.91 0.01 . 2 . . . . . . . . 5941 1 138 . 1 1 15 15 LYS HZ1 H 1 7.56 0.01 . 1 . . . . . . . . 5941 1 139 . 1 1 15 15 LYS HZ2 H 1 7.56 0.01 . 1 . . . . . . . . 5941 1 140 . 1 1 15 15 LYS HZ3 H 1 7.56 0.01 . 1 . . . . . . . . 5941 1 141 . 1 1 16 16 NH2 HN1 H 1 6.66 0.01 . 2 . . . . . . . . 5941 1 142 . 1 1 16 16 NH2 HN2 H 1 7.41 0.01 . 2 . . . . . . . . 5941 1 stop_ save_