data_25190 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25190 _Entry.Title ; Protection against experimental P. falciparum malaria is associated with short AMA-1 peptide analogue alpha-helical structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-01 _Entry.Accession_date 2014-09-01 _Entry.Last_release_date 2015-10-01 _Entry.Original_release_date 2015-10-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Marcia Cubillos . . . 25190 2 'Luz Mary' Salazar . . . 25190 3 Libardo Torres . . . 25190 4 'Manuel Elkin' Patarroyo . . . 25190 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25190 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Peptide of domain II of AMA-1 from P. falciparum' . 25190 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25190 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 134 25190 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 2 . . 2015-10-01 2014-09-01 update BMRB 'update entry citation' 25190 1 . . 2014-10-07 2014-09-01 original author 'original release' 25190 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25189 'malaria peptide 1815' 25190 PDB 2MTX 'BMRB Entry Tracking System' 25190 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25190 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12628294 _Citation.Full_citation . _Citation.Title ; Protection against experimental P. falciparum malaria is associated with short AMA-1 peptide analogue alpha-helical structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemie _Citation.Journal_name_full . _Citation.Journal_volume 84 _Citation.Journal_issue 12 _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 1181 _Citation.Page_last 1188 _Citation.Year 2002 _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 Marcia Cubillos . . . 25190 1 2 'Luz Mary' Salazar . . . 25190 1 3 Libardo Torres . . . 25190 1 4 'Manuel Elkin' Patarroyo . . . 25190 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25190 _Assembly.ID 1 _Assembly.Name 'malaria short AMA-1 peptide analogue' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity 1 $entity A . yes native no no . . . 25190 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25190 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIKSAFLPTGAFKADRYKSH X ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2271.702 _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 PDB 1YXE . "Structure And Inter-Domain Interactions Of Domain Ii From The Blood Stage Malarial Protein, Apical Membrane Antigen 1" . . . . . 95.24 140 100.00 100.00 4.12e-04 . . . . 25190 1 2 no PDB 1Z40 . "Ama1 From Plasmodium Falciparum" . . . . . 95.24 336 100.00 100.00 5.12e-04 . . . . 25190 1 3 no PDB 2J5L . "Structure Of A Plasmodium Falciparum Apical Membrane Antigen 1-Fab F8.12.19 Complex" . . . . . 95.24 581 100.00 100.00 6.40e-04 . . . . 25190 1 4 no PDB 2MTX . "Protection Against Experimental P. Falciparum Malaria Is Associated With Short Ama-1 Peptide Analogue Alpha-helical Structures" . . . . . 95.24 21 100.00 100.00 2.08e-04 . . . . 25190 1 5 no PDB 2Q8A . "Structure Of The Malaria Antigen Ama1 In Complex With A Growth- Inhibitory Antibody" . . . . . 95.24 336 100.00 100.00 5.12e-04 . . . . 25190 1 6 no PDB 2Q8B . "Structure Of The Malaria Antigen Ama1 In Complex With A Growth- Inhibitory Antibody" . . . . . 95.24 336 100.00 100.00 5.12e-04 . . . . 25190 1 7 no PDB 2Z8V . "Structure Of An Ignar-Ama1 Complex" . . . . . 95.24 335 100.00 100.00 5.16e-04 . . . . 25190 1 8 no PDB 2Z8W . "Structure Of An Ignar-Ama1 Complex" . . . . . 95.24 335 100.00 100.00 5.16e-04 . . . . 25190 1 9 no PDB 3SRI . "Crystal Structure Of Plasmodium Falciparum Ama1 In Complex With A 29aa Pfron2 Peptide" . . . . . 95.24 381 100.00 100.00 8.51e-04 . . . . 25190 1 10 no PDB 3SRJ . "Pfama1 In Complex With Invasion-Inhibitory Peptide R1" . . . . . 95.24 381 100.00 100.00 8.51e-04 . . . . 25190 1 11 no PDB 3ZWZ . "Crystal Structure Of Plasmodium Falciparum Ama1 In Complex With A 39aa Pfron2 Peptide" . . . . . 95.24 347 100.00 100.00 6.56e-04 . . . . 25190 1 12 no PDB 4R19 . "Crystal Structure Of 3d7 Strain Plasmodium Falciparum Ama1" . . . . . 95.24 335 100.00 100.00 5.16e-04 . . . . 25190 1 13 no PDB 4R1A . "Crystal Structure Of Fvo Strain Plasmodium Falciparum Ama1" . . . . . 95.24 335 100.00 100.00 3.38e-04 . . . . 25190 1 14 no PDB 4R1B . "Crystal Structure Of 3d7 Strain Plasmodium Falciparum Ama1" . . . . . 95.24 335 100.00 100.00 5.16e-04 . . . . 25190 1 15 no PDB 4R1C . "Crystal Structure Of 3d7 Strain Plasmodium Falciparum Ama1" . . . . . 95.24 335 100.00 100.00 5.16e-04 . . . . 25190 1 16 no DBJ BAM85358 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 7.90e-04 . . . . 25190 1 17 no DBJ BAM85359 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 90.48 622 100.00 100.00 5.89e-03 . . . . 25190 1 18 no DBJ BAM85360 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 9.21e-04 . . . . 25190 1 19 no DBJ BAM85361 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 9.47e-04 . . . . 25190 1 20 no DBJ BAM85362 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 90.48 622 100.00 100.00 6.80e-03 . . . . 25190 1 21 no EMBL CAB66387 . "apical membrane antigen 1, partial [Plasmodium reichenowi]" . . . . . 95.24 605 100.00 100.00 6.09e-04 . . . . 25190 1 22 no EMBL CAB97180 . "apical membrane antigen 1, partial [Plasmodium falciparum]" . . . . . 90.48 526 100.00 100.00 4.86e-03 . . . . 25190 1 23 no EMBL CAB97181 . "apical membrane antigen 1, partial [Plasmodium falciparum]" . . . . . 95.24 526 100.00 100.00 4.49e-04 . . . . 25190 1 24 no EMBL CAB97183 . "apical membrane antigen 1, partial [Plasmodium falciparum]" . . . . . 95.24 526 100.00 100.00 5.44e-04 . . . . 25190 1 25 no EMBL CAB97184 . "apical membrane antigen 1, partial [Plasmodium falciparum]" . . . . . 95.24 526 100.00 100.00 5.18e-04 . . . . 25190 1 26 no GB AAA29475 . "apical membrane antigen 1 [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 8.77e-04 . . . . 25190 1 27 no GB AAA29476 . "apical membrane antigen 1, partial [Plasmodium falciparum]" . . . . . 95.24 463 100.00 100.00 1.08e-03 . . . . 25190 1 28 no GB AAA29718 . "merozoite surface antigen [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 7.60e-04 . . . . 25190 1 29 no GB AAA29719 . "merozoite surface antigen [Plasmodium falciparum]" . . . . . 95.24 622 100.00 100.00 7.60e-04 . . . . 25190 1 30 no GB AAA29720 . "merozoite surface antigen [Plasmodium falciparum]" . . . . . 90.48 622 100.00 100.00 6.12e-03 . . . . 25190 1 31 no REF XP_001348015 . "apical membrane antigen 1, AMA1 [Plasmodium falciparum 3D7]" . . . . . 95.24 622 100.00 100.00 7.67e-04 . . . . 25190 1 32 no REF XP_012763735 . "apical membrane antigen 1 [Plasmodium reichenowi]" . . . . . 95.24 622 100.00 100.00 6.15e-04 . . . . 25190 1 33 no SP P22621 . "RecName: Full=Apical membrane antigen 1; AltName: Full=Merozoite surface antigen; Flags: Precursor" . . . . . 95.24 622 100.00 100.00 8.77e-04 . . . . 25190 1 34 no SP P50489 . "RecName: Full=Apical membrane antigen 1; AltName: Full=Merozoite surface antigen; Flags: Precursor" . . . . . 95.24 622 100.00 100.00 7.60e-04 . . . . 25190 1 35 no SP P50490 . "RecName: Full=Apical membrane antigen 1; AltName: Full=Merozoite surface antigen; Flags: Precursor" . . . . . 95.24 622 100.00 100.00 7.60e-04 . . . . 25190 1 36 no SP P50491 . "RecName: Full=Apical membrane antigen 1; AltName: Full=Merozoite surface antigen; Flags: Precursor" . . . . . 90.48 622 100.00 100.00 6.12e-03 . . . . 25190 1 37 no SP P50492 . "RecName: Full=Apical membrane antigen 1; AltName: Full=Merozoite surface antigen; Flags: Precursor" . . . . . 90.48 622 100.00 100.00 8.72e-03 . . . . 25190 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 . MET . 25190 1 2 . ILE . 25190 1 3 . LYS . 25190 1 4 . SER . 25190 1 5 . ALA . 25190 1 6 . PHE . 25190 1 7 . LEU . 25190 1 8 . PRO . 25190 1 9 . THR . 25190 1 10 . GLY . 25190 1 11 . ALA . 25190 1 12 . PHE . 25190 1 13 . LYS . 25190 1 14 . ALA . 25190 1 15 . ASP . 25190 1 16 . ARG . 25190 1 17 . TYR . 25190 1 18 . LYS . 25190 1 19 . SER . 25190 1 20 . HIS . 25190 1 21 . NH2 . 25190 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 . MET 1 1 25190 1 . ILE 2 2 25190 1 . LYS 3 3 25190 1 . SER 4 4 25190 1 . ALA 5 5 25190 1 . PHE 6 6 25190 1 . LEU 7 7 25190 1 . PRO 8 8 25190 1 . THR 9 9 25190 1 . GLY 10 10 25190 1 . ALA 11 11 25190 1 . PHE 12 12 25190 1 . LYS 13 13 25190 1 . ALA 14 14 25190 1 . ASP 15 15 25190 1 . ARG 16 16 25190 1 . TYR 17 17 25190 1 . LYS 18 18 25190 1 . SER 19 19 25190 1 . HIS 20 20 25190 1 . NH2 21 21 25190 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 25190 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 5833 organism . 'Plasmodium falciparum' 'malaria parasite' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . 25190 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 25190 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25190 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 25190 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 25190 NH2 N SMILES ACDLabs 10.04 25190 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25190 NH2 [NH2] SMILES CACTVS 3.341 25190 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25190 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25190 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25190 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 25190 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25190 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 . 25190 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25190 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25190 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 . 25190 NH2 2 . SING N HN2 no N 2 . 25190 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25190 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'trifluoroethanol/water 30%/70%' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 entity 'natural abundance' . . 1 $entity . . 8 . . mM . . . . 25190 1 2 water 'natural abundance' . . . . . . 70 . . % . . . . 25190 1 3 trifluoroethanol 'natural abundance' . . . . . . 30 . . % . . . . 25190 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25190 _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 3.7 . pH 25190 1 pressure 1 . atm 25190 1 temperature 295 . K 25190 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 25190 _Software.ID 1 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 25190 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25190 1 refinement 25190 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25190 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25190 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 25190 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 25190 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25190 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25190 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25190 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25190 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25190 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25190 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25190 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 25190 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25190 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 25190 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 MET H H 1 8.420 0.02 . 1 . . . . 1 MET H . 25190 1 2 . 1 1 1 1 MET HA H 1 4.040 0.02 . 1 . . . . 1 MET HA . 25190 1 3 . 1 1 1 1 MET HB2 H 1 2.040 0.02 . 1 . . . . 1 MET HB2 . 25190 1 4 . 1 1 1 1 MET HB3 H 1 2.040 0.02 . 1 . . . . 1 MET HB3 . 25190 1 5 . 1 1 1 1 MET HG2 H 1 2.460 0.02 . 1 . . . . 1 MET HG2 . 25190 1 6 . 1 1 1 1 MET HG3 H 1 2.460 0.02 . 1 . . . . 1 MET HG3 . 25190 1 7 . 1 1 2 2 ILE H H 1 8.460 0.02 . 1 . . . . 2 ILE H . 25190 1 8 . 1 1 2 2 ILE HA H 1 4.120 0.02 . 1 . . . . 2 ILE HA . 25190 1 9 . 1 1 2 2 ILE HB H 1 1.740 0.02 . 1 . . . . 2 ILE HB . 25190 1 10 . 1 1 2 2 ILE HG12 H 1 1.390 0.02 . 1 . . . . 2 ILE HG12 . 25190 1 11 . 1 1 2 2 ILE HG13 H 1 1.390 0.02 . 1 . . . . 2 ILE HG13 . 25190 1 12 . 1 1 2 2 ILE HG21 H 1 0.810 0.02 . 1 . . . . 2 ILE MG . 25190 1 13 . 1 1 2 2 ILE HG22 H 1 0.810 0.02 . 1 . . . . 2 ILE MG . 25190 1 14 . 1 1 2 2 ILE HG23 H 1 0.810 0.02 . 1 . . . . 2 ILE MG . 25190 1 15 . 1 1 2 2 ILE HD11 H 1 0.760 0.02 . 1 . . . . 2 ILE MD . 25190 1 16 . 1 1 2 2 ILE HD12 H 1 0.760 0.02 . 1 . . . . 2 ILE MD . 25190 1 17 . 1 1 2 2 ILE HD13 H 1 0.760 0.02 . 1 . . . . 2 ILE MD . 25190 1 18 . 1 1 3 3 LYS H H 1 8.360 0.02 . 1 . . . . 3 LYS H . 25190 1 19 . 1 1 3 3 LYS HA H 1 4.220 0.02 . 1 . . . . 3 LYS HA . 25190 1 20 . 1 1 3 3 LYS HB2 H 1 1.730 0.02 . 2 . . . . 3 LYS HB2 . 25190 1 21 . 1 1 3 3 LYS HB3 H 1 1.630 0.02 . 2 . . . . 3 LYS HB3 . 25190 1 22 . 1 1 3 3 LYS HG2 H 1 1.320 0.02 . 1 . . . . 3 LYS HG2 . 25190 1 23 . 1 1 3 3 LYS HG3 H 1 1.320 0.02 . 1 . . . . 3 LYS HG3 . 25190 1 24 . 1 1 3 3 LYS HD2 H 1 1.580 0.02 . 1 . . . . 3 LYS HD2 . 25190 1 25 . 1 1 3 3 LYS HD3 H 1 1.580 0.02 . 1 . . . . 3 LYS HD3 . 25190 1 26 . 1 1 3 3 LYS HE2 H 1 2.880 0.02 . 1 . . . . 3 LYS HE2 . 25190 1 27 . 1 1 3 3 LYS HE3 H 1 2.880 0.02 . 1 . . . . 3 LYS HE3 . 25190 1 28 . 1 1 4 4 SER H H 1 8.100 0.02 . 1 . . . . 4 SER H . 25190 1 29 . 1 1 4 4 SER HA H 1 4.270 0.02 . 1 . . . . 4 SER HA . 25190 1 30 . 1 1 4 4 SER HB2 H 1 3.730 0.02 . 2 . . . . 4 SER HB2 . 25190 1 31 . 1 1 4 4 SER HB3 H 1 3.650 0.02 . 2 . . . . 4 SER HB3 . 25190 1 32 . 1 1 5 5 ALA H H 1 8.180 0.02 . 1 . . . . 5 ALA H . 25190 1 33 . 1 1 5 5 ALA HA H 1 4.160 0.02 . 1 . . . . 5 ALA HA . 25190 1 34 . 1 1 5 5 ALA HB1 H 1 1.140 0.02 . 1 . . . . 5 ALA MB . 25190 1 35 . 1 1 5 5 ALA HB2 H 1 1.140 0.02 . 1 . . . . 5 ALA MB . 25190 1 36 . 1 1 5 5 ALA HB3 H 1 1.140 0.02 . 1 . . . . 5 ALA MB . 25190 1 37 . 1 1 6 6 PHE H H 1 7.920 0.02 . 1 . . . . 6 PHE H . 25190 1 38 . 1 1 6 6 PHE HA H 1 4.500 0.02 . 1 . . . . 6 PHE HA . 25190 1 39 . 1 1 6 6 PHE HB2 H 1 2.990 0.02 . 2 . . . . 6 PHE HB2 . 25190 1 40 . 1 1 6 6 PHE HB3 H 1 2.860 0.02 . 2 . . . . 6 PHE HB3 . 25190 1 41 . 1 1 6 6 PHE HE1 H 1 7.110 0.02 . 1 . . . . 6 PHE HE1 . 25190 1 42 . 1 1 6 6 PHE HE2 H 1 7.110 0.02 . 1 . . . . 6 PHE HE2 . 25190 1 43 . 1 1 7 7 LEU H H 1 7.830 0.02 . 1 . . . . 7 LEU H . 25190 1 44 . 1 1 7 7 LEU HA H 1 4.510 0.02 . 1 . . . . 7 LEU HA . 25190 1 45 . 1 1 7 7 LEU HB2 H 1 1.460 0.02 . 1 . . . . 7 LEU HB2 . 25190 1 46 . 1 1 7 7 LEU HB3 H 1 1.460 0.02 . 1 . . . . 7 LEU HB3 . 25190 1 47 . 1 1 7 7 LEU HG H 1 1.370 0.02 . 1 . . . . 7 LEU HG . 25190 1 48 . 1 1 7 7 LEU HD11 H 1 0.780 0.02 . 1 . . . . 7 LEU MD1 . 25190 1 49 . 1 1 7 7 LEU HD12 H 1 0.780 0.02 . 1 . . . . 7 LEU MD1 . 25190 1 50 . 1 1 7 7 LEU HD13 H 1 0.780 0.02 . 1 . . . . 7 LEU MD1 . 25190 1 51 . 1 1 7 7 LEU HD21 H 1 0.780 0.02 . 1 . . . . 7 LEU MD2 . 25190 1 52 . 1 1 7 7 LEU HD22 H 1 0.780 0.02 . 1 . . . . 7 LEU MD2 . 25190 1 53 . 1 1 7 7 LEU HD23 H 1 0.780 0.02 . 1 . . . . 7 LEU MD2 . 25190 1 54 . 1 1 8 8 PRO HA H 1 4.340 0.02 . 1 . . . . 8 PRO HA . 25190 1 55 . 1 1 8 8 PRO HB2 H 1 2.170 0.02 . 2 . . . . 8 PRO HB2 . 25190 1 56 . 1 1 8 8 PRO HB3 H 1 1.880 0.02 . 2 . . . . 8 PRO HB3 . 25190 1 57 . 1 1 8 8 PRO HD2 H 1 3.600 0.02 . 2 . . . . 8 PRO HD2 . 25190 1 58 . 1 1 8 8 PRO HD3 H 1 3.460 0.02 . 2 . . . . 8 PRO HD3 . 25190 1 59 . 1 1 9 9 THR H H 1 7.960 0.02 . 1 . . . . 9 THR H . 25190 1 60 . 1 1 9 9 THR HA H 1 4.140 0.02 . 1 . . . . 9 THR HA . 25190 1 61 . 1 1 9 9 THR HG21 H 1 1.260 0.02 . 1 . . . . 9 THR MG . 25190 1 62 . 1 1 9 9 THR HG22 H 1 1.260 0.02 . 1 . . . . 9 THR MG . 25190 1 63 . 1 1 9 9 THR HG23 H 1 1.260 0.02 . 1 . . . . 9 THR MG . 25190 1 64 . 1 1 10 10 GLY H H 1 8.300 0.02 . 1 . . . . 10 GLY H . 25190 1 65 . 1 1 10 10 GLY HA2 H 1 3.820 0.02 . 1 . . . . 10 GLY HA2 . 25190 1 66 . 1 1 10 10 GLY HA3 H 1 3.820 0.02 . 1 . . . . 10 GLY HA3 . 25190 1 67 . 1 1 11 11 ALA H H 1 7.940 0.02 . 1 . . . . 11 ALA H . 25190 1 68 . 1 1 11 11 ALA HA H 1 4.110 0.02 . 1 . . . . 11 ALA HA . 25190 1 69 . 1 1 11 11 ALA HB1 H 1 1.170 0.02 . 1 . . . . 11 ALA MB . 25190 1 70 . 1 1 11 11 ALA HB2 H 1 1.170 0.02 . 1 . . . . 11 ALA MB . 25190 1 71 . 1 1 11 11 ALA HB3 H 1 1.170 0.02 . 1 . . . . 11 ALA MB . 25190 1 72 . 1 1 12 12 PHE H H 1 7.950 0.02 . 1 . . . . 12 PHE H . 25190 1 73 . 1 1 12 12 PHE HA H 1 4.410 0.02 . 1 . . . . 12 PHE HA . 25190 1 74 . 1 1 12 12 PHE HB2 H 1 2.950 0.02 . 1 . . . . 12 PHE HB2 . 25190 1 75 . 1 1 12 12 PHE HB3 H 1 2.950 0.02 . 1 . . . . 12 PHE HB3 . 25190 1 76 . 1 1 12 12 PHE HE1 H 1 7.120 0.02 . 1 . . . . 12 PHE HE1 . 25190 1 77 . 1 1 12 12 PHE HE2 H 1 7.120 0.02 . 1 . . . . 12 PHE HE2 . 25190 1 78 . 1 1 13 13 LYS H H 1 7.910 0.02 . 1 . . . . 13 LYS H . 25190 1 79 . 1 1 13 13 LYS HA H 1 4.040 0.02 . 1 . . . . 13 LYS HA . 25190 1 80 . 1 1 13 13 LYS HB2 H 1 1.670 0.02 . 2 . . . . 13 LYS HB2 . 25190 1 81 . 1 1 13 13 LYS HB3 H 1 1.590 0.02 . 2 . . . . 13 LYS HB3 . 25190 1 82 . 1 1 13 13 LYS HG2 H 1 1.250 0.02 . 1 . . . . 13 LYS HG2 . 25190 1 83 . 1 1 13 13 LYS HG3 H 1 1.250 0.02 . 1 . . . . 13 LYS HG3 . 25190 1 84 . 1 1 13 13 LYS HD2 H 1 1.550 0.02 . 1 . . . . 13 LYS HD2 . 25190 1 85 . 1 1 13 13 LYS HD3 H 1 1.550 0.02 . 1 . . . . 13 LYS HD3 . 25190 1 86 . 1 1 13 13 LYS HE2 H 1 2.860 0.02 . 1 . . . . 13 LYS HE2 . 25190 1 87 . 1 1 13 13 LYS HE3 H 1 2.860 0.02 . 1 . . . . 13 LYS HE3 . 25190 1 88 . 1 1 14 14 ALA H H 1 7.800 0.02 . 1 . . . . 14 ALA H . 25190 1 89 . 1 1 14 14 ALA HA H 1 4.090 0.02 . 1 . . . . 14 ALA HA . 25190 1 90 . 1 1 14 14 ALA HB1 H 1 1.280 0.02 . 1 . . . . 14 ALA MB . 25190 1 91 . 1 1 14 14 ALA HB2 H 1 1.280 0.02 . 1 . . . . 14 ALA MB . 25190 1 92 . 1 1 14 14 ALA HB3 H 1 1.280 0.02 . 1 . . . . 14 ALA MB . 25190 1 93 . 1 1 15 15 ASP H H 1 8.150 0.02 . 1 . . . . 15 ASP H . 25190 1 94 . 1 1 15 15 ASP HA H 1 4.500 0.02 . 1 . . . . 15 ASP HA . 25190 1 95 . 1 1 15 15 ASP HB2 H 1 2.720 0.02 . 1 . . . . 15 ASP HB2 . 25190 1 96 . 1 1 15 15 ASP HB3 H 1 2.720 0.02 . 1 . . . . 15 ASP HB3 . 25190 1 97 . 1 1 16 16 ARG H H 1 7.960 0.02 . 1 . . . . 16 ARG H . 25190 1 98 . 1 1 16 16 ARG HA H 1 4.050 0.02 . 1 . . . . 16 ARG HA . 25190 1 99 . 1 1 16 16 ARG HB2 H 1 1.760 0.02 . 1 . . . . 16 ARG HB2 . 25190 1 100 . 1 1 16 16 ARG HB3 H 1 1.760 0.02 . 1 . . . . 16 ARG HB3 . 25190 1 101 . 1 1 16 16 ARG HG2 H 1 1.540 0.02 . 2 . . . . 16 ARG HG2 . 25190 1 102 . 1 1 16 16 ARG HG3 H 1 1.260 0.02 . 2 . . . . 16 ARG HG3 . 25190 1 103 . 1 1 16 16 ARG HD2 H 1 2.950 0.02 . 1 . . . . 16 ARG HD2 . 25190 1 104 . 1 1 16 16 ARG HD3 H 1 2.950 0.02 . 1 . . . . 16 ARG HD3 . 25190 1 105 . 1 1 16 16 ARG HH11 H 1 6.980 0.02 . 1 . . . . 16 ARG HH11 . 25190 1 106 . 1 1 16 16 ARG HH12 H 1 6.980 0.02 . 1 . . . . 16 ARG HH12 . 25190 1 107 . 1 1 16 16 ARG HH21 H 1 6.980 0.02 . 1 . . . . 16 ARG HH21 . 25190 1 108 . 1 1 16 16 ARG HH22 H 1 6.980 0.02 . 1 . . . . 16 ARG HH22 . 25190 1 109 . 1 1 17 17 TYR H H 1 7.860 0.02 . 1 . . . . 17 TYR H . 25190 1 110 . 1 1 17 17 TYR HA H 1 4.140 0.02 . 1 . . . . 17 TYR HA . 25190 1 111 . 1 1 17 17 TYR HB2 H 1 3.000 0.02 . 2 . . . . 17 TYR HB2 . 25190 1 112 . 1 1 17 17 TYR HB3 H 1 2.810 0.02 . 2 . . . . 17 TYR HB3 . 25190 1 113 . 1 1 17 17 TYR HD1 H 1 7.020 0.02 . 1 . . . . 17 TYR HD1 . 25190 1 114 . 1 1 17 17 TYR HD2 H 1 7.020 0.02 . 1 . . . . 17 TYR HD2 . 25190 1 115 . 1 1 17 17 TYR HE1 H 1 6.690 0.02 . 1 . . . . 17 TYR HE1 . 25190 1 116 . 1 1 17 17 TYR HE2 H 1 6.690 0.02 . 1 . . . . 17 TYR HE2 . 25190 1 117 . 1 1 18 18 LYS H H 1 7.230 0.02 . 1 . . . . 18 LYS H . 25190 1 118 . 1 1 18 18 LYS HA H 1 4.160 0.02 . 1 . . . . 18 LYS HA . 25190 1 119 . 1 1 18 18 LYS HB2 H 1 1.700 0.02 . 2 . . . . 18 LYS HB2 . 25190 1 120 . 1 1 18 18 LYS HB3 H 1 1.610 0.02 . 2 . . . . 18 LYS HB3 . 25190 1 121 . 1 1 18 18 LYS HG2 H 1 1.260 0.02 . 1 . . . . 18 LYS HG2 . 25190 1 122 . 1 1 18 18 LYS HG3 H 1 1.260 0.02 . 1 . . . . 18 LYS HG3 . 25190 1 123 . 1 1 18 18 LYS HD2 H 1 1.560 0.02 . 1 . . . . 18 LYS HD2 . 25190 1 124 . 1 1 18 18 LYS HD3 H 1 1.560 0.02 . 1 . . . . 18 LYS HD3 . 25190 1 125 . 1 1 18 18 LYS HE2 H 1 2.870 0.02 . 1 . . . . 18 LYS HE2 . 25190 1 126 . 1 1 18 18 LYS HE3 H 1 2.870 0.02 . 1 . . . . 18 LYS HE3 . 25190 1 127 . 1 1 19 19 SER H H 1 8.080 0.02 . 1 . . . . 19 SER H . 25190 1 128 . 1 1 19 19 SER HA H 1 4.230 0.02 . 1 . . . . 19 SER HA . 25190 1 129 . 1 1 19 19 SER HB2 H 1 3.770 0.02 . 2 . . . . 19 SER HB2 . 25190 1 130 . 1 1 19 19 SER HB3 H 1 3.700 0.02 . 2 . . . . 19 SER HB3 . 25190 1 131 . 1 1 20 20 HIS H H 1 8.360 0.02 . 1 . . . . 20 HIS H . 25190 1 132 . 1 1 20 20 HIS HA H 1 4.570 0.02 . 1 . . . . 20 HIS HA . 25190 1 133 . 1 1 20 20 HIS HB2 H 1 3.200 0.02 . 2 . . . . 20 HIS HB2 . 25190 1 134 . 1 1 20 20 HIS HB3 H 1 3.060 0.02 . 2 . . . . 20 HIS HB3 . 25190 1 stop_ save_