data_245 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 245 _Entry.Title ; Structure of Melittin Bound to Perdeuterated Dodecylphosphocholine Micelles As Studied by Two-Dimensional NMR and Distance Geometry Calculations ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Fuyuhiko Inagaki . . . 245 2 Ichio Shimada . . . 245 3 Ken Kawaguchi . . . 245 4 Masahiko Hirano . . . 245 5 Isao Terasawa . . . 245 6 Teikichi Ikura . . . 245 7 Nobuhiro Go . . . 245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 245 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 6 . . 2010-06-17 . revision BMRB 'Complete natural source information' 245 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 245 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 245 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 245 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 245 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 245 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Inagaki, Fuyuhiko, Shimada, Ichio, Kawaguchi, Ken, Hirano, Masahiko, Terasawa, Isao, Ikura, Teikichi, Go, Nobuhiro, "Structure of Melittin Bound to Perdeuterated Dodecylphosphocholine Micelles As Studied by Two-Dimensional NMR and Distance Geometry Calculations," Biochemistry 28, 5985-5991 (1989). ; _Citation.Title ; Structure of Melittin Bound to Perdeuterated Dodecylphosphocholine Micelles As Studied by Two-Dimensional NMR and Distance Geometry Calculations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue . _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 5985 _Citation.Page_last 5991 _Citation.Year 1989 _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 Fuyuhiko Inagaki . . . 245 1 2 Ichio Shimada . . . 245 1 3 Ken Kawaguchi . . . 245 1 4 Masahiko Hirano . . . 245 1 5 Isao Terasawa . . . 245 1 6 Teikichi Ikura . . . 245 1 7 Nobuhiro Go . . . 245 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_melittin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_melittin _Assembly.Entry_ID 245 _Assembly.ID 1 _Assembly.Name melittin _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 melittin 1 $melittin . . . . . . . . . 245 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID melittin system 245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_melittin _Entity.Sf_category entity _Entity.Sf_framecode melittin _Entity.Entry_ID 245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name melittin _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 ; GIGAVLKVLTTGLPALISWI KRKRQQX ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 2266 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 2 no BMRB 2267 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 3 no BMRB 2268 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 4 no BMRB 25300 . Ru-melittin . . . . . 96.30 26 100.00 100.00 1.76e-07 . . . . 245 1 5 no BMRB 36 . melittin . . . . . 96.30 27 100.00 100.00 1.77e-07 . . . . 245 1 6 no BMRB 449 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 7 no BMRB 450 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 8 no BMRB 451 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 9 no BMRB 452 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 10 no BMRB 453 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 11 no BMRB 454 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 12 no BMRB 455 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 13 no BMRB 456 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 14 no BMRB 457 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 15 no BMRB 458 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 16 no BMRB 459 . melittin . . . . . 92.59 26 100.00 100.00 1.13e-06 . . . . 245 1 17 no PDB 1BH1 . "Structural Studies Of D-Pro Melittin, Nmr, 20 Structures" . . . . . 96.30 27 100.00 100.00 1.77e-07 . . . . 245 1 18 no PDB 2MLT . Melittin . . . . . 96.30 27 100.00 100.00 1.77e-07 . . . . 245 1 19 no PDB 2MW6 . "Structure Of The Bee Venom Toxin Melittin With [(c5h5)ru]+ Fragment Attached To The Tryptophan Residue" . . . . . 96.30 27 100.00 100.00 1.77e-07 . . . . 245 1 20 no PDB 3QRX . "Chlamydomonas Reinhardtii Centrin Bound To Melittin" . . . . . 96.30 26 100.00 100.00 1.76e-07 . . . . 245 1 21 no EMBL CAA26038 . "prepromelittin [Apis mellifera]" . . . . . 96.30 70 100.00 100.00 3.51e-08 . . . . 245 1 22 no EMBL CAC42164 . "melittin [Polistes sp. HQL-2001]" . . . . . 96.30 67 100.00 100.00 3.99e-08 . . . . 245 1 23 no EMBL CAD33921 . "melittin protein [Apis cerana]" . . . . . 96.30 77 100.00 100.00 7.58e-08 . . . . 245 1 24 no EMBL CAH05131 . "melittin precursor [Apis cerana cerana]" . . . . . 96.30 70 100.00 100.00 3.43e-08 . . . . 245 1 25 no GB AAO12202 . "prepromelittin [Vespa velutina nigrithorax]" . . . . . 96.30 70 100.00 100.00 3.43e-08 . . . . 245 1 26 no GB AAO12204 . "prepromelittin [Vespa magnifica]" . . . . . 96.30 70 100.00 100.00 3.43e-08 . . . . 245 1 27 no GB AAO12205 . "prepromelittin [Vespula maculifrons]" . . . . . 96.30 70 100.00 100.00 3.51e-08 . . . . 245 1 28 no GB ABB29918 . "cecropin A-melittin hybrid protein [synthetic construct]" . . . . . 66.67 26 100.00 100.00 4.26e-01 . . . . 245 1 29 no GB ADN88075 . "ADAM15 disintegrin [synthetic construct]" . . . . . 77.78 125 100.00 100.00 4.55e-03 . . . . 245 1 30 no PRF 0404199A . melittin,prepro . . . . . 96.30 70 100.00 100.00 3.81e-08 . . . . 245 1 31 no PRF 670043A . melittin . . . . . 96.30 26 100.00 100.00 1.76e-07 . . . . 245 1 32 no REF NP_001011607 . "melittin precursor [Apis mellifera]" . . . . . 96.30 70 100.00 100.00 3.51e-08 . . . . 245 1 33 no SP P01501 . "RecName: Full=Melittin; AltName: Full=Allergen Api m 3; AltName: Full=Allergen Api m III; AltName: Allergen=Api m 4; Flags: Pre" . . . . . 96.30 70 100.00 100.00 3.51e-08 . . . . 245 1 34 no SP P59262 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 96.30 70 100.00 100.00 3.51e-08 . . . . 245 1 35 no SP P68408 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 96.30 70 100.00 100.00 3.43e-08 . . . . 245 1 36 no SP P68409 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 96.30 70 100.00 100.00 3.43e-08 . . . . 245 1 37 no SP Q8LW54 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 96.30 77 100.00 100.00 7.58e-08 . . . . 245 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID melittin common 245 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 . GLY . 245 1 2 . ILE . 245 1 3 . GLY . 245 1 4 . ALA . 245 1 5 . VAL . 245 1 6 . LEU . 245 1 7 . LYS . 245 1 8 . VAL . 245 1 9 . LEU . 245 1 10 . THR . 245 1 11 . THR . 245 1 12 . GLY . 245 1 13 . LEU . 245 1 14 . PRO . 245 1 15 . ALA . 245 1 16 . LEU . 245 1 17 . ILE . 245 1 18 . SER . 245 1 19 . TRP . 245 1 20 . ILE . 245 1 21 . LYS . 245 1 22 . ARG . 245 1 23 . LYS . 245 1 24 . ARG . 245 1 25 . GLN . 245 1 26 . GLN . 245 1 27 . NH2 . 245 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 . GLY 1 1 245 1 . ILE 2 2 245 1 . GLY 3 3 245 1 . ALA 4 4 245 1 . VAL 5 5 245 1 . LEU 6 6 245 1 . LYS 7 7 245 1 . VAL 8 8 245 1 . LEU 9 9 245 1 . THR 10 10 245 1 . THR 11 11 245 1 . GLY 12 12 245 1 . LEU 13 13 245 1 . PRO 14 14 245 1 . ALA 15 15 245 1 . LEU 16 16 245 1 . ILE 17 17 245 1 . SER 18 18 245 1 . TRP 19 19 245 1 . ILE 20 20 245 1 . LYS 21 21 245 1 . ARG 22 22 245 1 . LYS 23 23 245 1 . ARG 24 24 245 1 . GLN 25 25 245 1 . GLN 26 26 245 1 . NH2 27 27 245 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 245 _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 $melittin . 7460 organism . 'Apis mellifera' bee . . Eukaryota Metazoa Apis mellifera . . . . . . . . . . . . venom . . . . . . . . 245 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 245 _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 $melittin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245 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 245 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 245 NH2 N SMILES ACDLabs 10.04 245 NH2 [NH2] SMILES CACTVS 3.341 245 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 245 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 245 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 245 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 245 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 10.04 245 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 245 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 245 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 245 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 245 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 . 245 NH2 2 . SING N HN2 no N 2 . 245 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 245 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 245 _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 3.5 . na 245 1 temperature 303 . K 245 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 245 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 245 _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 unknown unknown . 0 'spectrometer information not available' . . 245 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 245 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 245 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 245 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 245 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 245 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 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 245 1 2 . 1 1 1 1 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . 245 1 3 . 1 1 2 2 ILE H H 1 9.35 0.01 . 1 . . . . . . . . 245 1 4 . 1 1 2 2 ILE HA H 1 4 0.01 . 1 . . . . . . . . 245 1 5 . 1 1 2 2 ILE HB H 1 1.93 0.01 . 1 . . . . . . . . 245 1 6 . 1 1 2 2 ILE HG12 H 1 1.31 0.01 . 2 . . . . . . . . 245 1 7 . 1 1 2 2 ILE HG13 H 1 1.59 0.01 . 2 . . . . . . . . 245 1 8 . 1 1 2 2 ILE HG21 H 1 1 0.01 . 1 . . . . . . . . 245 1 9 . 1 1 2 2 ILE HG22 H 1 1 0.01 . 1 . . . . . . . . 245 1 10 . 1 1 2 2 ILE HG23 H 1 1 0.01 . 1 . . . . . . . . 245 1 11 . 1 1 2 2 ILE HD11 H 1 .95 0.01 . 1 . . . . . . . . 245 1 12 . 1 1 2 2 ILE HD12 H 1 .95 0.01 . 1 . . . . . . . . 245 1 13 . 1 1 2 2 ILE HD13 H 1 .95 0.01 . 1 . . . . . . . . 245 1 14 . 1 1 3 3 GLY H H 1 9.01 0.01 . 1 . . . . . . . . 245 1 15 . 1 1 3 3 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 245 1 16 . 1 1 3 3 GLY HA3 H 1 3.99 0.01 . 2 . . . . . . . . 245 1 17 . 1 1 4 4 ALA H H 1 8 0.01 . 1 . . . . . . . . 245 1 18 . 1 1 4 4 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 245 1 19 . 1 1 4 4 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 245 1 20 . 1 1 4 4 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 245 1 21 . 1 1 4 4 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 245 1 22 . 1 1 5 5 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 245 1 23 . 1 1 5 5 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 245 1 24 . 1 1 5 5 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 245 1 25 . 1 1 5 5 VAL HG11 H 1 .94 0.01 . 2 . . . . . . . . 245 1 26 . 1 1 5 5 VAL HG12 H 1 .94 0.01 . 2 . . . . . . . . 245 1 27 . 1 1 5 5 VAL HG13 H 1 .94 0.01 . 2 . . . . . . . . 245 1 28 . 1 1 5 5 VAL HG21 H 1 1.07 0.01 . 2 . . . . . . . . 245 1 29 . 1 1 5 5 VAL HG22 H 1 1.07 0.01 . 2 . . . . . . . . 245 1 30 . 1 1 5 5 VAL HG23 H 1 1.07 0.01 . 2 . . . . . . . . 245 1 31 . 1 1 6 6 LEU H H 1 8.21 0.01 . 1 . . . . . . . . 245 1 32 . 1 1 6 6 LEU HA H 1 4.01 0.01 . 1 . . . . . . . . 245 1 33 . 1 1 6 6 LEU HB2 H 1 1.64 0.01 . 2 . . . . . . . . 245 1 34 . 1 1 6 6 LEU HB3 H 1 1.87 0.01 . 2 . . . . . . . . 245 1 35 . 1 1 6 6 LEU HG H 1 1.87 0.01 . 1 . . . . . . . . 245 1 36 . 1 1 6 6 LEU HD11 H 1 .88 0.01 . 2 . . . . . . . . 245 1 37 . 1 1 6 6 LEU HD12 H 1 .88 0.01 . 2 . . . . . . . . 245 1 38 . 1 1 6 6 LEU HD13 H 1 .88 0.01 . 2 . . . . . . . . 245 1 39 . 1 1 6 6 LEU HD21 H 1 .95 0.01 . 2 . . . . . . . . 245 1 40 . 1 1 6 6 LEU HD22 H 1 .95 0.01 . 2 . . . . . . . . 245 1 41 . 1 1 6 6 LEU HD23 H 1 .95 0.01 . 2 . . . . . . . . 245 1 42 . 1 1 7 7 LYS H H 1 7.95 0.01 . 1 . . . . . . . . 245 1 43 . 1 1 7 7 LYS HA H 1 4.12 0.01 . 1 . . . . . . . . 245 1 44 . 1 1 7 7 LYS HB2 H 1 1.96 0.01 . 1 . . . . . . . . 245 1 45 . 1 1 7 7 LYS HB3 H 1 1.96 0.01 . 1 . . . . . . . . 245 1 46 . 1 1 7 7 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . 245 1 47 . 1 1 7 7 LYS HG3 H 1 1.54 0.01 . 2 . . . . . . . . 245 1 48 . 1 1 7 7 LYS HD2 H 1 1.7 0.01 . 1 . . . . . . . . 245 1 49 . 1 1 7 7 LYS HD3 H 1 1.7 0.01 . 1 . . . . . . . . 245 1 50 . 1 1 7 7 LYS HE2 H 1 2.96 0.01 . 1 . . . . . . . . 245 1 51 . 1 1 7 7 LYS HE3 H 1 2.96 0.01 . 1 . . . . . . . . 245 1 52 . 1 1 7 7 LYS HZ1 H 1 7.6 0.01 . 1 . . . . . . . . 245 1 53 . 1 1 7 7 LYS HZ2 H 1 7.6 0.01 . 1 . . . . . . . . 245 1 54 . 1 1 7 7 LYS HZ3 H 1 7.6 0.01 . 1 . . . . . . . . 245 1 55 . 1 1 8 8 VAL H H 1 7.62 0.01 . 1 . . . . . . . . 245 1 56 . 1 1 8 8 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 245 1 57 . 1 1 8 8 VAL HB H 1 2.31 0.01 . 1 . . . . . . . . 245 1 58 . 1 1 8 8 VAL HG11 H 1 .98 0.01 . 2 . . . . . . . . 245 1 59 . 1 1 8 8 VAL HG12 H 1 .98 0.01 . 2 . . . . . . . . 245 1 60 . 1 1 8 8 VAL HG13 H 1 .98 0.01 . 2 . . . . . . . . 245 1 61 . 1 1 8 8 VAL HG21 H 1 1.14 0.01 . 2 . . . . . . . . 245 1 62 . 1 1 8 8 VAL HG22 H 1 1.14 0.01 . 2 . . . . . . . . 245 1 63 . 1 1 8 8 VAL HG23 H 1 1.14 0.01 . 2 . . . . . . . . 245 1 64 . 1 1 9 9 LEU H H 1 8.09 0.01 . 1 . . . . . . . . 245 1 65 . 1 1 9 9 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 245 1 66 . 1 1 9 9 LEU HB2 H 1 1.96 0.01 . 1 . . . . . . . . 245 1 67 . 1 1 9 9 LEU HB3 H 1 1.96 0.01 . 1 . . . . . . . . 245 1 68 . 1 1 9 9 LEU HG H 1 1.92 0.01 . 1 . . . . . . . . 245 1 69 . 1 1 9 9 LEU HD11 H 1 .83 0.01 . 2 . . . . . . . . 245 1 70 . 1 1 9 9 LEU HD12 H 1 .83 0.01 . 2 . . . . . . . . 245 1 71 . 1 1 9 9 LEU HD13 H 1 .83 0.01 . 2 . . . . . . . . 245 1 72 . 1 1 9 9 LEU HD21 H 1 .87 0.01 . 2 . . . . . . . . 245 1 73 . 1 1 9 9 LEU HD22 H 1 .87 0.01 . 2 . . . . . . . . 245 1 74 . 1 1 9 9 LEU HD23 H 1 .87 0.01 . 2 . . . . . . . . 245 1 75 . 1 1 10 10 THR H H 1 8.28 0.01 . 1 . . . . . . . . 245 1 76 . 1 1 10 10 THR HA H 1 3.99 0.01 . 1 . . . . . . . . 245 1 77 . 1 1 10 10 THR HB H 1 4.33 0.01 . 1 . . . . . . . . 245 1 78 . 1 1 10 10 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 245 1 79 . 1 1 10 10 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 245 1 80 . 1 1 10 10 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 245 1 81 . 1 1 11 11 THR H H 1 7.2 0.01 . 1 . . . . . . . . 245 1 82 . 1 1 11 11 THR HA H 1 4.28 0.01 . 1 . . . . . . . . 245 1 83 . 1 1 11 11 THR HB H 1 4.28 0.01 . 1 . . . . . . . . 245 1 84 . 1 1 11 11 THR HG21 H 1 1.31 0.01 . 1 . . . . . . . . 245 1 85 . 1 1 11 11 THR HG22 H 1 1.31 0.01 . 1 . . . . . . . . 245 1 86 . 1 1 11 11 THR HG23 H 1 1.31 0.01 . 1 . . . . . . . . 245 1 87 . 1 1 12 12 GLY H H 1 8.27 0.01 . 1 . . . . . . . . 245 1 88 . 1 1 12 12 GLY HA2 H 1 3.74 0.01 . 2 . . . . . . . . 245 1 89 . 1 1 12 12 GLY HA3 H 1 4.22 0.01 . 2 . . . . . . . . 245 1 90 . 1 1 13 13 LEU H H 1 8.05 0.01 . 1 . . . . . . . . 245 1 91 . 1 1 13 13 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 245 1 92 . 1 1 13 13 LEU HB2 H 1 1.76 0.01 . 2 . . . . . . . . 245 1 93 . 1 1 13 13 LEU HB3 H 1 1.97 0.01 . 2 . . . . . . . . 245 1 94 . 1 1 13 13 LEU HG H 1 1.84 0.01 . 1 . . . . . . . . 245 1 95 . 1 1 13 13 LEU HD11 H 1 .94 0.01 . 2 . . . . . . . . 245 1 96 . 1 1 13 13 LEU HD12 H 1 .94 0.01 . 2 . . . . . . . . 245 1 97 . 1 1 13 13 LEU HD13 H 1 .94 0.01 . 2 . . . . . . . . 245 1 98 . 1 1 13 13 LEU HD21 H 1 .99 0.01 . 2 . . . . . . . . 245 1 99 . 1 1 13 13 LEU HD22 H 1 .99 0.01 . 2 . . . . . . . . 245 1 100 . 1 1 13 13 LEU HD23 H 1 .99 0.01 . 2 . . . . . . . . 245 1 101 . 1 1 14 14 PRO HA H 1 4.27 0.01 . 1 . . . . . . . . 245 1 102 . 1 1 14 14 PRO HB2 H 1 1.95 0.01 . 2 . . . . . . . . 245 1 103 . 1 1 14 14 PRO HB3 H 1 2.4 0.01 . 2 . . . . . . . . 245 1 104 . 1 1 14 14 PRO HG2 H 1 2.03 0.01 . 2 . . . . . . . . 245 1 105 . 1 1 14 14 PRO HG3 H 1 2.28 0.01 . 2 . . . . . . . . 245 1 106 . 1 1 14 14 PRO HD2 H 1 3.63 0.01 . 2 . . . . . . . . 245 1 107 . 1 1 14 14 PRO HD3 H 1 3.72 0.01 . 2 . . . . . . . . 245 1 108 . 1 1 15 15 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 245 1 109 . 1 1 15 15 ALA HA H 1 4.28 0.01 . 1 . . . . . . . . 245 1 110 . 1 1 15 15 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 245 1 111 . 1 1 15 15 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 245 1 112 . 1 1 15 15 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 245 1 113 . 1 1 16 16 LEU H H 1 7.4 0.01 . 1 . . . . . . . . 245 1 114 . 1 1 16 16 LEU HA H 1 4.26 0.01 . 1 . . . . . . . . 245 1 115 . 1 1 16 16 LEU HB2 H 1 1.63 0.01 . 2 . . . . . . . . 245 1 116 . 1 1 16 16 LEU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 245 1 117 . 1 1 16 16 LEU HG H 1 1.74 0.01 . 1 . . . . . . . . 245 1 118 . 1 1 16 16 LEU HD11 H 1 .91 0.01 . 2 . . . . . . . . 245 1 119 . 1 1 16 16 LEU HD12 H 1 .91 0.01 . 2 . . . . . . . . 245 1 120 . 1 1 16 16 LEU HD13 H 1 .91 0.01 . 2 . . . . . . . . 245 1 121 . 1 1 16 16 LEU HD21 H 1 1.01 0.01 . 2 . . . . . . . . 245 1 122 . 1 1 16 16 LEU HD22 H 1 1.01 0.01 . 2 . . . . . . . . 245 1 123 . 1 1 16 16 LEU HD23 H 1 1.01 0.01 . 2 . . . . . . . . 245 1 124 . 1 1 17 17 ILE H H 1 8.48 0.01 . 1 . . . . . . . . 245 1 125 . 1 1 17 17 ILE HA H 1 3.67 0.01 . 1 . . . . . . . . 245 1 126 . 1 1 17 17 ILE HB H 1 2.03 0.01 . 1 . . . . . . . . 245 1 127 . 1 1 17 17 ILE HG12 H 1 1.23 0.01 . 2 . . . . . . . . 245 1 128 . 1 1 17 17 ILE HG13 H 1 1.75 0.01 . 2 . . . . . . . . 245 1 129 . 1 1 17 17 ILE HG21 H 1 .97 0.01 . 1 . . . . . . . . 245 1 130 . 1 1 17 17 ILE HG22 H 1 .97 0.01 . 1 . . . . . . . . 245 1 131 . 1 1 17 17 ILE HG23 H 1 .97 0.01 . 1 . . . . . . . . 245 1 132 . 1 1 17 17 ILE HD11 H 1 .89 0.01 . 1 . . . . . . . . 245 1 133 . 1 1 17 17 ILE HD12 H 1 .89 0.01 . 1 . . . . . . . . 245 1 134 . 1 1 17 17 ILE HD13 H 1 .89 0.01 . 1 . . . . . . . . 245 1 135 . 1 1 18 18 SER H H 1 8.15 0.01 . 1 . . . . . . . . 245 1 136 . 1 1 18 18 SER HA H 1 4.22 0.01 . 1 . . . . . . . . 245 1 137 . 1 1 18 18 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 245 1 138 . 1 1 18 18 SER HB3 H 1 4.09 0.01 . 2 . . . . . . . . 245 1 139 . 1 1 19 19 TRP H H 1 8.14 0.01 . 1 . . . . . . . . 245 1 140 . 1 1 19 19 TRP HA H 1 4.23 0.01 . 1 . . . . . . . . 245 1 141 . 1 1 19 19 TRP HB2 H 1 3.37 0.01 . 2 . . . . . . . . 245 1 142 . 1 1 19 19 TRP HB3 H 1 3.7 0.01 . 2 . . . . . . . . 245 1 143 . 1 1 19 19 TRP HD1 H 1 7.33 0.01 . 1 . . . . . . . . 245 1 144 . 1 1 19 19 TRP HE1 H 1 10.53 0.01 . 1 . . . . . . . . 245 1 145 . 1 1 19 19 TRP HE3 H 1 7.52 0.01 . 1 . . . . . . . . 245 1 146 . 1 1 19 19 TRP HZ2 H 1 7.46 0.01 . 1 . . . . . . . . 245 1 147 . 1 1 19 19 TRP HH2 H 1 6.98 0.01 . 1 . . . . . . . . 245 1 148 . 1 1 20 20 ILE H H 1 8.62 0.01 . 1 . . . . . . . . 245 1 149 . 1 1 20 20 ILE HA H 1 3.29 0.01 . 1 . . . . . . . . 245 1 150 . 1 1 20 20 ILE HB H 1 2.11 0.01 . 1 . . . . . . . . 245 1 151 . 1 1 20 20 ILE HG12 H 1 1.23 0.01 . 2 . . . . . . . . 245 1 152 . 1 1 20 20 ILE HG13 H 1 2.25 0.01 . 2 . . . . . . . . 245 1 153 . 1 1 20 20 ILE HG21 H 1 .9 0.01 . 1 . . . . . . . . 245 1 154 . 1 1 20 20 ILE HG22 H 1 .9 0.01 . 1 . . . . . . . . 245 1 155 . 1 1 20 20 ILE HG23 H 1 .9 0.01 . 1 . . . . . . . . 245 1 156 . 1 1 20 20 ILE HD11 H 1 .93 0.01 . 1 . . . . . . . . 245 1 157 . 1 1 20 20 ILE HD12 H 1 .93 0.01 . 1 . . . . . . . . 245 1 158 . 1 1 20 20 ILE HD13 H 1 .93 0.01 . 1 . . . . . . . . 245 1 159 . 1 1 21 21 LYS H H 1 8.33 0.01 . 1 . . . . . . . . 245 1 160 . 1 1 21 21 LYS HA H 1 3.82 0.01 . 1 . . . . . . . . 245 1 161 . 1 1 21 21 LYS HB2 H 1 1.9 0.01 . 1 . . . . . . . . 245 1 162 . 1 1 21 21 LYS HB3 H 1 1.9 0.01 . 1 . . . . . . . . 245 1 163 . 1 1 21 21 LYS HG2 H 1 1.4 0.01 . 2 . . . . . . . . 245 1 164 . 1 1 21 21 LYS HG3 H 1 1.69 0.01 . 2 . . . . . . . . 245 1 165 . 1 1 21 21 LYS HD2 H 1 1.69 0.01 . 1 . . . . . . . . 245 1 166 . 1 1 21 21 LYS HD3 H 1 1.69 0.01 . 1 . . . . . . . . 245 1 167 . 1 1 21 21 LYS HE2 H 1 2.9 0.01 . 1 . . . . . . . . 245 1 168 . 1 1 21 21 LYS HE3 H 1 2.9 0.01 . 1 . . . . . . . . 245 1 169 . 1 1 21 21 LYS HZ1 H 1 7.75 0.01 . 1 . . . . . . . . 245 1 170 . 1 1 21 21 LYS HZ2 H 1 7.75 0.01 . 1 . . . . . . . . 245 1 171 . 1 1 21 21 LYS HZ3 H 1 7.75 0.01 . 1 . . . . . . . . 245 1 172 . 1 1 22 22 ARG H H 1 7.82 0.01 . 1 . . . . . . . . 245 1 173 . 1 1 22 22 ARG HA H 1 4.06 0.01 . 1 . . . . . . . . 245 1 174 . 1 1 22 22 ARG HB2 H 1 1.54 0.01 . 2 . . . . . . . . 245 1 175 . 1 1 22 22 ARG HB3 H 1 1.9 0.01 . 2 . . . . . . . . 245 1 176 . 1 1 22 22 ARG HG2 H 1 1.73 0.01 . 2 . . . . . . . . 245 1 177 . 1 1 22 22 ARG HG3 H 1 1.8 0.01 . 2 . . . . . . . . 245 1 178 . 1 1 22 22 ARG HD2 H 1 3.2 0.01 . 1 . . . . . . . . 245 1 179 . 1 1 22 22 ARG HD3 H 1 3.2 0.01 . 1 . . . . . . . . 245 1 180 . 1 1 22 22 ARG HE H 1 7.19 0.01 . 1 . . . . . . . . 245 1 181 . 1 1 23 23 LYS H H 1 8.01 0.01 . 1 . . . . . . . . 245 1 182 . 1 1 23 23 LYS HA H 1 3.87 0.01 . 1 . . . . . . . . 245 1 183 . 1 1 23 23 LYS HB2 H 1 1.4 0.01 . 1 . . . . . . . . 245 1 184 . 1 1 23 23 LYS HB3 H 1 1.4 0.01 . 1 . . . . . . . . 245 1 185 . 1 1 23 23 LYS HG2 H 1 .55 0.01 . 2 . . . . . . . . 245 1 186 . 1 1 23 23 LYS HG3 H 1 .85 0.01 . 2 . . . . . . . . 245 1 187 . 1 1 23 23 LYS HD2 H 1 1.31 0.01 . 1 . . . . . . . . 245 1 188 . 1 1 23 23 LYS HD3 H 1 1.31 0.01 . 1 . . . . . . . . 245 1 189 . 1 1 23 23 LYS HE2 H 1 2.54 0.01 . 2 . . . . . . . . 245 1 190 . 1 1 23 23 LYS HE3 H 1 2.71 0.01 . 2 . . . . . . . . 245 1 191 . 1 1 23 23 LYS HZ1 H 1 7.78 0.01 . 1 . . . . . . . . 245 1 192 . 1 1 23 23 LYS HZ2 H 1 7.78 0.01 . 1 . . . . . . . . 245 1 193 . 1 1 23 23 LYS HZ3 H 1 7.78 0.01 . 1 . . . . . . . . 245 1 194 . 1 1 24 24 ARG H H 1 8.06 0.01 . 1 . . . . . . . . 245 1 195 . 1 1 24 24 ARG HA H 1 4.02 0.01 . 1 . . . . . . . . 245 1 196 . 1 1 24 24 ARG HB2 H 1 1.78 0.01 . 2 . . . . . . . . 245 1 197 . 1 1 24 24 ARG HB3 H 1 1.97 0.01 . 2 . . . . . . . . 245 1 198 . 1 1 24 24 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 245 1 199 . 1 1 24 24 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 245 1 200 . 1 1 24 24 ARG HD2 H 1 3.09 0.01 . 1 . . . . . . . . 245 1 201 . 1 1 24 24 ARG HD3 H 1 3.09 0.01 . 1 . . . . . . . . 245 1 202 . 1 1 24 24 ARG HE H 1 7.65 0.01 . 1 . . . . . . . . 245 1 203 . 1 1 25 25 GLN H H 1 7.72 0.01 . 1 . . . . . . . . 245 1 204 . 1 1 25 25 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 245 1 205 . 1 1 25 25 GLN HB2 H 1 1.97 0.01 . 2 . . . . . . . . 245 1 206 . 1 1 25 25 GLN HB3 H 1 2.14 0.01 . 2 . . . . . . . . 245 1 207 . 1 1 25 25 GLN HG2 H 1 2.42 0.01 . 2 . . . . . . . . 245 1 208 . 1 1 25 25 GLN HG3 H 1 2.48 0.01 . 2 . . . . . . . . 245 1 209 . 1 1 25 25 GLN HE21 H 1 6.78 0.01 . 2 . . . . . . . . 245 1 210 . 1 1 25 25 GLN HE22 H 1 7.46 0.01 . 2 . . . . . . . . 245 1 211 . 1 1 26 26 GLN H H 1 7.91 0.01 . 1 . . . . . . . . 245 1 212 . 1 1 26 26 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 245 1 213 . 1 1 26 26 GLN HB2 H 1 2.13 0.01 . 2 . . . . . . . . 245 1 214 . 1 1 26 26 GLN HB3 H 1 2.04 0.01 . 2 . . . . . . . . 245 1 215 . 1 1 26 26 GLN HG2 H 1 2.46 0.01 . 2 . . . . . . . . 245 1 216 . 1 1 26 26 GLN HG3 H 1 2.38 0.01 . 2 . . . . . . . . 245 1 217 . 1 1 26 26 GLN HE21 H 1 7.43 0.01 . 2 . . . . . . . . 245 1 218 . 1 1 26 26 GLN HE22 H 1 6.83 0.01 . 2 . . . . . . . . 245 1 stop_ save_