data_4112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4112 _Entry.Title ; Sequence-specific 1H Assignment and Secondary Structure of the Bacteriocin AS-48 Cyclic Peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-02-24 _Entry.Accession_date 1998-02-24 _Entry.Last_release_date 1999-02-02 _Entry.Original_release_date 1999-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Grant Langdon . M. . 4112 2 Marta Bruix . . . 4112 3 Antonio Galvez . . . 4112 4 Eva Valdivia . . . 4112 5 Mercedes Maqueda . . . 4112 6 Manuel Rico . . . 4112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 511 4112 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 . . 1999-02-02 1998-02-24 original author . 4112 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4112 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98399494 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Langdon, G.M., Bruix, M., Galvez, A., Valdivia, E., Maqueda, M., and Rico, M., "Sequence-specific 1H Assignment and Secondary Structure of the Bacteriocin AS-48 Cyclic Peptide," J. Biomol. NMR 12, 173-175 (1998). ; _Citation.Title ; Sequence-specific 1H Assignment and Secondary Structure of the Bacteriocin AS-48 Cyclic Peptide. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 12 _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 173 _Citation.Page_last 175 _Citation.Year 1998 _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 Grant Langdon . M. . 4112 1 2 Marta Bruix . . . 4112 1 3 Antonio Galvez . . . 4112 1 4 Eva Valdivia . . . 4112 1 5 Mercedes Maqueda . . . 4112 1 6 Manuel Rico . . . 4112 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bacteriocin AS-48' 4112 1 'cyclic protein' 4112 1 'NMR assignments' 4112 1 'secondary structure' 4112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_bacteriocin_cAS48 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_bacteriocin_cAS48 _Assembly.Entry_ID 4112 _Assembly.ID 1 _Assembly.Name bacteriocin_cas48 _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 . _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 4112 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 bacteriocin_cAS48 1 $bacteriocin_cAS48 . . . native . . . . . 4112 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 peptide single . 1 . 1 MET 1 1 N . 1 . 1 TRP 70 70 C . . . . . . . . . . 4112 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 . 70 70 O'' . . . . 4112 1 2 . 1 1 . 1 1 H1 . . . . 4112 1 3 . 1 1 . 1 1 H2 . . . . 4112 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 1E68 . 'A Chain A, Solution Structure Of Bacteriocin As-48' . . . . 4112 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID bacteriocin_cas48 system 4112 1 cAS48 abbreviation 4112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bacteriocin_cAS48 _Entity.Sf_category entity _Entity.Sf_framecode bacteriocin_cAS48 _Entity.Entry_ID 4112 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bacteriocin AS-48' _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 ; MAKEFGIPAAVAGTVLNVVE AGGWVTTIVSILTAVGSGGL SLLAAAGRESIKAYLKKEIK KKGKRAVIAW ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7149 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1E68 . "Solution Structure Of Bacteriocin As-48" . . . . . 98.57 70 100.00 100.00 1.71e-36 . . . . 4112 1 2 no PDB 1O82 . "X-Ray Structure Of Bacteriocin As-48 At Ph 4.5. Sulphate Bound Form" . . . . . 100.00 70 100.00 100.00 1.58e-37 . . . . 4112 1 3 no PDB 1O83 . "Crystal Structure Of Bacteriocin As-48 At Ph 7.5, Phosphate Bound. Crystal Form I" . . . . . 100.00 70 100.00 100.00 1.58e-37 . . . . 4112 1 4 no PDB 1O84 . "Crystal Structure Of Bacteriocin As-48. N-Decyl-Beta-D- Maltoside Bound" . . . . . 100.00 70 100.00 100.00 1.58e-37 . . . . 4112 1 5 no PDB 4RGD . "The Structure A As-48 G13k/l40k Mutant" . . . . . 100.00 70 97.14 97.14 1.43e-27 . . . . 4112 1 6 no DBJ BAA24805 . "bacA [Enterococcus faecalis]" . . . . . 100.00 105 98.57 98.57 1.03e-36 . . . . 4112 1 7 no EMBL CAA56076 . "peptide antibiotic AS-48 [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 8 no EMBL CAA72917 . "AS-48 protein [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 9 no GB AGQ55496 . "enterocin proprotein [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 10 no GB AHL69645 . "AS-48A [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 11 no GB AKU62176 . "BacA (plasmid) [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 12 no GB EOJ79470 . "circularin A/uberolysin family circular bacteriocin [Enterococcus faecalis EnGen0369]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 13 no REF WP_010824081 . "circularin A/uberolysin family circular bacteriocin [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 14 no REF WP_032489109 . "hypothetical protein [Enterococcus faecalis]" . . . . . 100.00 105 98.57 98.57 1.03e-36 . . . . 4112 1 15 no REF YP_009074455 . "peptide antibiotic AS-48 [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 16 no REF YP_009075264 . "bacA [Enterococcus faecalis]" . . . . . 100.00 105 98.57 98.57 1.03e-36 . . . . 4112 1 17 no REF YP_009091579 . "AS-48A [Enterococcus faecalis]" . . . . . 100.00 105 100.00 100.00 6.91e-38 . . . . 4112 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bacteriocin AS-48' common 4112 1 cAS48 abbreviation 4112 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 . 4112 1 2 . ALA . 4112 1 3 . LYS . 4112 1 4 . GLU . 4112 1 5 . PHE . 4112 1 6 . GLY . 4112 1 7 . ILE . 4112 1 8 . PRO . 4112 1 9 . ALA . 4112 1 10 . ALA . 4112 1 11 . VAL . 4112 1 12 . ALA . 4112 1 13 . GLY . 4112 1 14 . THR . 4112 1 15 . VAL . 4112 1 16 . LEU . 4112 1 17 . ASN . 4112 1 18 . VAL . 4112 1 19 . VAL . 4112 1 20 . GLU . 4112 1 21 . ALA . 4112 1 22 . GLY . 4112 1 23 . GLY . 4112 1 24 . TRP . 4112 1 25 . VAL . 4112 1 26 . THR . 4112 1 27 . THR . 4112 1 28 . ILE . 4112 1 29 . VAL . 4112 1 30 . SER . 4112 1 31 . ILE . 4112 1 32 . LEU . 4112 1 33 . THR . 4112 1 34 . ALA . 4112 1 35 . VAL . 4112 1 36 . GLY . 4112 1 37 . SER . 4112 1 38 . GLY . 4112 1 39 . GLY . 4112 1 40 . LEU . 4112 1 41 . SER . 4112 1 42 . LEU . 4112 1 43 . LEU . 4112 1 44 . ALA . 4112 1 45 . ALA . 4112 1 46 . ALA . 4112 1 47 . GLY . 4112 1 48 . ARG . 4112 1 49 . GLU . 4112 1 50 . SER . 4112 1 51 . ILE . 4112 1 52 . LYS . 4112 1 53 . ALA . 4112 1 54 . TYR . 4112 1 55 . LEU . 4112 1 56 . LYS . 4112 1 57 . LYS . 4112 1 58 . GLU . 4112 1 59 . ILE . 4112 1 60 . LYS . 4112 1 61 . LYS . 4112 1 62 . LYS . 4112 1 63 . GLY . 4112 1 64 . LYS . 4112 1 65 . ARG . 4112 1 66 . ALA . 4112 1 67 . VAL . 4112 1 68 . ILE . 4112 1 69 . ALA . 4112 1 70 . TRP . 4112 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 4112 1 . ALA 2 2 4112 1 . LYS 3 3 4112 1 . GLU 4 4 4112 1 . PHE 5 5 4112 1 . GLY 6 6 4112 1 . ILE 7 7 4112 1 . PRO 8 8 4112 1 . ALA 9 9 4112 1 . ALA 10 10 4112 1 . VAL 11 11 4112 1 . ALA 12 12 4112 1 . GLY 13 13 4112 1 . THR 14 14 4112 1 . VAL 15 15 4112 1 . LEU 16 16 4112 1 . ASN 17 17 4112 1 . VAL 18 18 4112 1 . VAL 19 19 4112 1 . GLU 20 20 4112 1 . ALA 21 21 4112 1 . GLY 22 22 4112 1 . GLY 23 23 4112 1 . TRP 24 24 4112 1 . VAL 25 25 4112 1 . THR 26 26 4112 1 . THR 27 27 4112 1 . ILE 28 28 4112 1 . VAL 29 29 4112 1 . SER 30 30 4112 1 . ILE 31 31 4112 1 . LEU 32 32 4112 1 . THR 33 33 4112 1 . ALA 34 34 4112 1 . VAL 35 35 4112 1 . GLY 36 36 4112 1 . SER 37 37 4112 1 . GLY 38 38 4112 1 . GLY 39 39 4112 1 . LEU 40 40 4112 1 . SER 41 41 4112 1 . LEU 42 42 4112 1 . LEU 43 43 4112 1 . ALA 44 44 4112 1 . ALA 45 45 4112 1 . ALA 46 46 4112 1 . GLY 47 47 4112 1 . ARG 48 48 4112 1 . GLU 49 49 4112 1 . SER 50 50 4112 1 . ILE 51 51 4112 1 . LYS 52 52 4112 1 . ALA 53 53 4112 1 . TYR 54 54 4112 1 . LEU 55 55 4112 1 . LYS 56 56 4112 1 . LYS 57 57 4112 1 . GLU 58 58 4112 1 . ILE 59 59 4112 1 . LYS 60 60 4112 1 . LYS 61 61 4112 1 . LYS 62 62 4112 1 . GLY 63 63 4112 1 . LYS 64 64 4112 1 . ARG 65 65 4112 1 . ALA 66 66 4112 1 . VAL 67 67 4112 1 . ILE 68 68 4112 1 . ALA 69 69 4112 1 . TRP 70 70 4112 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 4112 _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 $bacteriocin_cAS48 . 1351 . . 'Enterococcus faecalis' enterococcus . . Eubacteria . Enterococcus faecalis S-48 . liquefaciens . . . . . . . . . . . pMB2 . . . ; TREMBL: Q47765 tr|Q47765|Q47765 PEPTIDE ANTIBIOTIC AS-48 - ENTEROCOCCUS FAECALIS (STREPTOCOCCUS FAECALIS). ; . . 4112 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 4112 _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 $bacteriocin_cAS48 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4112 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4112 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Bacteriocin AS-48' . . . 1 $bacteriocin_cAS48 . . 1.5 . . mM . . . . 4112 1 2 NaCl . . . . . . . 0.1 . . M . . . . 4112 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4112 _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 'ionic strength' 0.1 0.01 M 4112 1 pH 3.0 0.05 n/a 4112 1 temperature 298 0.05 K 4112 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 4112 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4112 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Methods of reference follow the guidelines suggested in "Wishart, D.S. and Sykes, B.D. Methods in Enzymology 239:363-385 Chemical shifts as tool for structure determination (1994) ; 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 TSP 'methyl protons' . . . . ppm 0.00 internal direct . . . . . . . . . . 4112 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4112 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 ; The chemical shifts recorded in this save frame are from amino acid residues where only a single set of shifts were observed. ; _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 . 4112 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 9.00 0.01 . 1 . . . . . . . . 4112 1 2 . 1 1 1 1 MET HA H 1 3.63 0.01 . 1 . . . . . . . . 4112 1 3 . 1 1 1 1 MET HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4112 1 4 . 1 1 1 1 MET HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4112 1 5 . 1 1 1 1 MET HG2 H 1 3.28 0.01 . 2 . . . . . . . . 4112 1 6 . 1 1 1 1 MET HG3 H 1 2.26 0.01 . 2 . . . . . . . . 4112 1 7 . 1 1 1 1 MET HE1 H 1 1.96 0.01 . 1 . . . . . . . . 4112 1 8 . 1 1 1 1 MET HE2 H 1 1.96 0.01 . 1 . . . . . . . . 4112 1 9 . 1 1 1 1 MET HE3 H 1 1.96 0.01 . 1 . . . . . . . . 4112 1 10 . 1 1 2 2 ALA H H 1 7.87 0.01 . 1 . . . . . . . . 4112 1 11 . 1 1 2 2 ALA HA H 1 4.46 0.01 . 1 . . . . . . . . 4112 1 12 . 1 1 2 2 ALA HB1 H 1 1.52 0.01 . 1 . . . . . . . . 4112 1 13 . 1 1 2 2 ALA HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4112 1 14 . 1 1 2 2 ALA HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4112 1 15 . 1 1 3 3 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 4112 1 16 . 1 1 3 3 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 4112 1 17 . 1 1 3 3 LYS HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4112 1 18 . 1 1 3 3 LYS HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4112 1 19 . 1 1 3 3 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 20 . 1 1 3 3 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 21 . 1 1 3 3 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . 4112 1 22 . 1 1 3 3 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . 4112 1 23 . 1 1 3 3 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4112 1 24 . 1 1 3 3 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4112 1 25 . 1 1 4 4 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 4112 1 26 . 1 1 4 4 GLU HA H 1 3.90 0.01 . 1 . . . . . . . . 4112 1 27 . 1 1 4 4 GLU HB2 H 1 0.99 0.01 . 1 . . . . . . . . 4112 1 28 . 1 1 4 4 GLU HB3 H 1 0.71 0.01 . 1 . . . . . . . . 4112 1 29 . 1 1 4 4 GLU HG2 H 1 1.70 0.01 . 2 . . . . . . . . 4112 1 30 . 1 1 4 4 GLU HG3 H 1 1.45 0.01 . 2 . . . . . . . . 4112 1 31 . 1 1 5 5 PHE H H 1 6.40 0.01 . 1 . . . . . . . . 4112 1 32 . 1 1 5 5 PHE HA H 1 3.49 0.01 . 1 . . . . . . . . 4112 1 33 . 1 1 5 5 PHE HB2 H 1 2.69 0.01 . 1 . . . . . . . . 4112 1 34 . 1 1 5 5 PHE HB3 H 1 2.69 0.01 . 1 . . . . . . . . 4112 1 35 . 1 1 5 5 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4112 1 36 . 1 1 5 5 PHE HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4112 1 37 . 1 1 5 5 PHE HE1 H 1 6.47 0.01 . 1 . . . . . . . . 4112 1 38 . 1 1 5 5 PHE HE2 H 1 6.47 0.01 . 1 . . . . . . . . 4112 1 39 . 1 1 5 5 PHE HZ H 1 7.06 0.01 . 1 . . . . . . . . 4112 1 40 . 1 1 6 6 GLY H H 1 7.27 0.01 . 1 . . . . . . . . 4112 1 41 . 1 1 6 6 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . 4112 1 42 . 1 1 6 6 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 4112 1 43 . 1 1 7 7 ILE H H 1 7.49 0.01 . 1 . . . . . . . . 4112 1 44 . 1 1 7 7 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . 4112 1 45 . 1 1 7 7 ILE HB H 1 1.48 0.01 . 1 . . . . . . . . 4112 1 46 . 1 1 7 7 ILE HG12 H 1 1.43 0.01 . 2 . . . . . . . . 4112 1 47 . 1 1 7 7 ILE HG13 H 1 0.94 0.01 . 2 . . . . . . . . 4112 1 48 . 1 1 7 7 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 49 . 1 1 7 7 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 50 . 1 1 7 7 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 51 . 1 1 7 7 ILE HD11 H 1 0.63 0.01 . 1 . . . . . . . . 4112 1 52 . 1 1 7 7 ILE HD12 H 1 0.63 0.01 . 1 . . . . . . . . 4112 1 53 . 1 1 7 7 ILE HD13 H 1 0.63 0.01 . 1 . . . . . . . . 4112 1 54 . 1 1 8 8 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . 4112 1 55 . 1 1 8 8 PRO HB2 H 1 2.54 0.01 . 1 . . . . . . . . 4112 1 56 . 1 1 8 8 PRO HB3 H 1 1.89 0.01 . 1 . . . . . . . . 4112 1 57 . 1 1 8 8 PRO HG2 H 1 2.11 0.01 . 2 . . . . . . . . 4112 1 58 . 1 1 8 8 PRO HG3 H 1 1.98 0.01 . 2 . . . . . . . . 4112 1 59 . 1 1 8 8 PRO HD2 H 1 4.27 0.01 . 2 . . . . . . . . 4112 1 60 . 1 1 8 8 PRO HD3 H 1 3.37 0.01 . 2 . . . . . . . . 4112 1 61 . 1 1 9 9 ALA H H 1 8.94 0.01 . 1 . . . . . . . . 4112 1 62 . 1 1 9 9 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 4112 1 63 . 1 1 9 9 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4112 1 64 . 1 1 9 9 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4112 1 65 . 1 1 9 9 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4112 1 66 . 1 1 10 10 ALA H H 1 9.26 0.01 . 1 . . . . . . . . 4112 1 67 . 1 1 10 10 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 4112 1 68 . 1 1 10 10 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 69 . 1 1 10 10 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 70 . 1 1 10 10 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 71 . 1 1 11 11 VAL H H 1 7.02 0.01 . 1 . . . . . . . . 4112 1 72 . 1 1 11 11 VAL HA H 1 3.65 0.01 . 1 . . . . . . . . 4112 1 73 . 1 1 11 11 VAL HB H 1 2.02 0.01 . 1 . . . . . . . . 4112 1 74 . 1 1 11 11 VAL HG11 H 1 1.02 0.01 . 1 . . . . . . . . 4112 1 75 . 1 1 11 11 VAL HG12 H 1 1.02 0.01 . 1 . . . . . . . . 4112 1 76 . 1 1 11 11 VAL HG13 H 1 1.02 0.01 . 1 . . . . . . . . 4112 1 77 . 1 1 11 11 VAL HG21 H 1 0.74 0.01 . 1 . . . . . . . . 4112 1 78 . 1 1 11 11 VAL HG22 H 1 0.74 0.01 . 1 . . . . . . . . 4112 1 79 . 1 1 11 11 VAL HG23 H 1 0.74 0.01 . 1 . . . . . . . . 4112 1 80 . 1 1 12 12 ALA H H 1 8.65 0.01 . 1 . . . . . . . . 4112 1 81 . 1 1 12 12 ALA HA H 1 3.73 0.01 . 1 . . . . . . . . 4112 1 82 . 1 1 12 12 ALA HB1 H 1 1.60 0.01 . 1 . . . . . . . . 4112 1 83 . 1 1 12 12 ALA HB2 H 1 1.60 0.01 . 1 . . . . . . . . 4112 1 84 . 1 1 12 12 ALA HB3 H 1 1.60 0.01 . 1 . . . . . . . . 4112 1 85 . 1 1 13 13 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 4112 1 86 . 1 1 13 13 GLY HA2 H 1 3.99 0.01 . 2 . . . . . . . . 4112 1 87 . 1 1 13 13 GLY HA3 H 1 3.62 0.01 . 2 . . . . . . . . 4112 1 88 . 1 1 14 14 THR H H 1 7.38 0.01 . 1 . . . . . . . . 4112 1 89 . 1 1 14 14 THR HA H 1 3.99 0.01 . 1 . . . . . . . . 4112 1 90 . 1 1 14 14 THR HB H 1 4.38 0.01 . 1 . . . . . . . . 4112 1 91 . 1 1 14 14 THR HG21 H 1 1.20 0.01 . 1 . . . . . . . . 4112 1 92 . 1 1 14 14 THR HG22 H 1 1.20 0.01 . 1 . . . . . . . . 4112 1 93 . 1 1 14 14 THR HG23 H 1 1.20 0.01 . 1 . . . . . . . . 4112 1 94 . 1 1 15 15 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 4112 1 95 . 1 1 15 15 VAL HA H 1 3.35 0.01 . 1 . . . . . . . . 4112 1 96 . 1 1 15 15 VAL HB H 1 2.27 0.01 . 1 . . . . . . . . 4112 1 97 . 1 1 15 15 VAL HG11 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 98 . 1 1 15 15 VAL HG12 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 99 . 1 1 15 15 VAL HG13 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 100 . 1 1 15 15 VAL HG21 H 1 0.81 0.01 . 1 . . . . . . . . 4112 1 101 . 1 1 15 15 VAL HG22 H 1 0.81 0.01 . 1 . . . . . . . . 4112 1 102 . 1 1 15 15 VAL HG23 H 1 0.81 0.01 . 1 . . . . . . . . 4112 1 103 . 1 1 16 16 LEU H H 1 8.36 0.01 . 1 . . . . . . . . 4112 1 104 . 1 1 16 16 LEU HA H 1 3.96 0.01 . 1 . . . . . . . . 4112 1 105 . 1 1 16 16 LEU HB2 H 1 1.93 0.01 . 1 . . . . . . . . 4112 1 106 . 1 1 16 16 LEU HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4112 1 107 . 1 1 16 16 LEU HG H 1 2.10 0.01 . 1 . . . . . . . . 4112 1 108 . 1 1 16 16 LEU HD11 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 109 . 1 1 16 16 LEU HD12 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 110 . 1 1 16 16 LEU HD13 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 111 . 1 1 16 16 LEU HD21 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 112 . 1 1 16 16 LEU HD22 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 113 . 1 1 16 16 LEU HD23 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 114 . 1 1 17 17 ASN H H 1 8.15 0.01 . 1 . . . . . . . . 4112 1 115 . 1 1 17 17 ASN HA H 1 4.51 0.01 . 1 . . . . . . . . 4112 1 116 . 1 1 17 17 ASN HB2 H 1 3.10 0.01 . 1 . . . . . . . . 4112 1 117 . 1 1 17 17 ASN HB3 H 1 2.86 0.01 . 1 . . . . . . . . 4112 1 118 . 1 1 17 17 ASN HD21 H 1 7.63 0.01 . 1 . . . . . . . . 4112 1 119 . 1 1 17 17 ASN HD22 H 1 6.77 0.01 . 1 . . . . . . . . 4112 1 120 . 1 1 18 18 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 4112 1 121 . 1 1 18 18 VAL HA H 1 3.76 0.01 . 1 . . . . . . . . 4112 1 122 . 1 1 18 18 VAL HB H 1 2.17 0.01 . 1 . . . . . . . . 4112 1 123 . 1 1 18 18 VAL HG11 H 1 1.00 0.01 . 1 . . . . . . . . 4112 1 124 . 1 1 18 18 VAL HG12 H 1 1.00 0.01 . 1 . . . . . . . . 4112 1 125 . 1 1 18 18 VAL HG13 H 1 1.00 0.01 . 1 . . . . . . . . 4112 1 126 . 1 1 18 18 VAL HG21 H 1 0.87 0.01 . 1 . . . . . . . . 4112 1 127 . 1 1 18 18 VAL HG22 H 1 0.87 0.01 . 1 . . . . . . . . 4112 1 128 . 1 1 18 18 VAL HG23 H 1 0.87 0.01 . 1 . . . . . . . . 4112 1 129 . 1 1 19 19 VAL H H 1 8.06 0.01 . 1 . . . . . . . . 4112 1 130 . 1 1 19 19 VAL HA H 1 3.36 0.01 . 1 . . . . . . . . 4112 1 131 . 1 1 19 19 VAL HB H 1 2.45 0.01 . 1 . . . . . . . . 4112 1 132 . 1 1 19 19 VAL HG11 H 1 1.13 0.01 . 1 . . . . . . . . 4112 1 133 . 1 1 19 19 VAL HG12 H 1 1.13 0.01 . 1 . . . . . . . . 4112 1 134 . 1 1 19 19 VAL HG13 H 1 1.13 0.01 . 1 . . . . . . . . 4112 1 135 . 1 1 19 19 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4112 1 136 . 1 1 19 19 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4112 1 137 . 1 1 19 19 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4112 1 138 . 1 1 20 20 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 4112 1 139 . 1 1 20 20 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4112 1 140 . 1 1 20 20 GLU HB2 H 1 2.42 0.01 . 1 . . . . . . . . 4112 1 141 . 1 1 20 20 GLU HB3 H 1 2.16 0.01 . 1 . . . . . . . . 4112 1 142 . 1 1 20 20 GLU HG2 H 1 2.58 0.01 . 2 . . . . . . . . 4112 1 143 . 1 1 20 20 GLU HG3 H 1 2.41 0.01 . 2 . . . . . . . . 4112 1 144 . 1 1 21 21 ALA H H 1 7.91 0.01 . 1 . . . . . . . . 4112 1 145 . 1 1 21 21 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 4112 1 146 . 1 1 21 21 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 147 . 1 1 21 21 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 148 . 1 1 21 21 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 149 . 1 1 22 22 GLY H H 1 7.83 0.01 . 1 . . . . . . . . 4112 1 150 . 1 1 22 22 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 4112 1 151 . 1 1 22 22 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 4112 1 152 . 1 1 23 23 GLY H H 1 8.32 0.01 . 1 . . . . . . . . 4112 1 153 . 1 1 23 23 GLY HA2 H 1 3.95 0.01 . 2 . . . . . . . . 4112 1 154 . 1 1 23 23 GLY HA3 H 1 3.66 0.01 . 2 . . . . . . . . 4112 1 155 . 1 1 24 24 TRP H H 1 8.28 0.01 . 1 . . . . . . . . 4112 1 156 . 1 1 24 24 TRP HB2 H 1 3.36 0.01 . 1 . . . . . . . . 4112 1 157 . 1 1 24 24 TRP HB3 H 1 3.52 0.01 . 1 . . . . . . . . 4112 1 158 . 1 1 24 24 TRP HD1 H 1 7.35 0.01 . 1 . . . . . . . . 4112 1 159 . 1 1 24 24 TRP HE1 H 1 10.24 0.01 . 1 . . . . . . . . 4112 1 160 . 1 1 24 24 TRP HE3 H 1 7.64 0.01 . 1 . . . . . . . . 4112 1 161 . 1 1 24 24 TRP HZ2 H 1 7.54 0.01 . 1 . . . . . . . . 4112 1 162 . 1 1 24 24 TRP HZ3 H 1 7.18 0.01 . 1 . . . . . . . . 4112 1 163 . 1 1 24 24 TRP HH2 H 1 7.23 0.01 . 1 . . . . . . . . 4112 1 164 . 1 1 25 25 VAL H H 1 9.04 0.01 . 1 . . . . . . . . 4112 1 165 . 1 1 25 25 VAL HA H 1 3.61 0.01 . 1 . . . . . . . . 4112 1 166 . 1 1 25 25 VAL HB H 1 2.20 0.01 . 1 . . . . . . . . 4112 1 167 . 1 1 25 25 VAL HG11 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 168 . 1 1 25 25 VAL HG12 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 169 . 1 1 25 25 VAL HG13 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 170 . 1 1 25 25 VAL HG21 H 1 1.05 0.01 . 1 . . . . . . . . 4112 1 171 . 1 1 25 25 VAL HG22 H 1 1.05 0.01 . 1 . . . . . . . . 4112 1 172 . 1 1 25 25 VAL HG23 H 1 1.05 0.01 . 1 . . . . . . . . 4112 1 173 . 1 1 26 26 THR H H 1 7.87 0.01 . 1 . . . . . . . . 4112 1 174 . 1 1 26 26 THR HA H 1 3.90 0.01 . 1 . . . . . . . . 4112 1 175 . 1 1 26 26 THR HB H 1 3.98 0.01 . 1 . . . . . . . . 4112 1 176 . 1 1 26 26 THR HG21 H 1 1.27 0.01 . 1 . . . . . . . . 4112 1 177 . 1 1 26 26 THR HG22 H 1 1.27 0.01 . 1 . . . . . . . . 4112 1 178 . 1 1 26 26 THR HG23 H 1 1.27 0.01 . 1 . . . . . . . . 4112 1 179 . 1 1 27 27 THR H H 1 7.26 0.01 . 1 . . . . . . . . 4112 1 180 . 1 1 27 27 THR HA H 1 3.98 0.01 . 1 . . . . . . . . 4112 1 181 . 1 1 27 27 THR HB H 1 4.40 0.01 . 1 . . . . . . . . 4112 1 182 . 1 1 27 27 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . 4112 1 183 . 1 1 27 27 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . 4112 1 184 . 1 1 27 27 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . 4112 1 185 . 1 1 28 28 ILE H H 1 7.39 0.01 . 1 . . . . . . . . 4112 1 186 . 1 1 28 28 ILE HA H 1 3.40 0.01 . 1 . . . . . . . . 4112 1 187 . 1 1 28 28 ILE HB H 1 2.00 0.01 . 1 . . . . . . . . 4112 1 188 . 1 1 28 28 ILE HG12 H 1 1.81 0.01 . 1 . . . . . . . . 4112 1 189 . 1 1 28 28 ILE HG13 H 1 1.81 0.01 . 1 . . . . . . . . 4112 1 190 . 1 1 28 28 ILE HG21 H 1 0.79 0.01 . 1 . . . . . . . . 4112 1 191 . 1 1 28 28 ILE HG22 H 1 0.79 0.01 . 1 . . . . . . . . 4112 1 192 . 1 1 28 28 ILE HG23 H 1 0.79 0.01 . 1 . . . . . . . . 4112 1 193 . 1 1 28 28 ILE HD11 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 194 . 1 1 28 28 ILE HD12 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 195 . 1 1 28 28 ILE HD13 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 196 . 1 1 29 29 VAL H H 1 8.63 0.01 . 1 . . . . . . . . 4112 1 197 . 1 1 29 29 VAL HA H 1 3.49 0.01 . 1 . . . . . . . . 4112 1 198 . 1 1 29 29 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . 4112 1 199 . 1 1 29 29 VAL HG11 H 1 1.06 0.01 . 1 . . . . . . . . 4112 1 200 . 1 1 29 29 VAL HG12 H 1 1.06 0.01 . 1 . . . . . . . . 4112 1 201 . 1 1 29 29 VAL HG13 H 1 1.06 0.01 . 1 . . . . . . . . 4112 1 202 . 1 1 29 29 VAL HG21 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 203 . 1 1 29 29 VAL HG22 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 204 . 1 1 29 29 VAL HG23 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 205 . 1 1 30 30 SER H H 1 8.37 0.01 . 1 . . . . . . . . 4112 1 206 . 1 1 30 30 SER HA H 1 4.18 0.01 . 1 . . . . . . . . 4112 1 207 . 1 1 30 30 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 4112 1 208 . 1 1 30 30 SER HB3 H 1 4.03 0.01 . 2 . . . . . . . . 4112 1 209 . 1 1 31 31 ILE H H 1 7.92 0.01 . 1 . . . . . . . . 4112 1 210 . 1 1 31 31 ILE HA H 1 3.65 0.01 . 1 . . . . . . . . 4112 1 211 . 1 1 31 31 ILE HB H 1 1.69 0.01 . 1 . . . . . . . . 4112 1 212 . 1 1 31 31 ILE HG12 H 1 1.96 0.01 . 1 . . . . . . . . 4112 1 213 . 1 1 31 31 ILE HG13 H 1 1.89 0.01 . 1 . . . . . . . . 4112 1 214 . 1 1 31 31 ILE HG21 H 1 0.72 0.01 . 1 . . . . . . . . 4112 1 215 . 1 1 31 31 ILE HG22 H 1 0.72 0.01 . 1 . . . . . . . . 4112 1 216 . 1 1 31 31 ILE HG23 H 1 0.72 0.01 . 1 . . . . . . . . 4112 1 217 . 1 1 31 31 ILE HD11 H 1 1.01 0.01 . 1 . . . . . . . . 4112 1 218 . 1 1 31 31 ILE HD12 H 1 1.01 0.01 . 1 . . . . . . . . 4112 1 219 . 1 1 31 31 ILE HD13 H 1 1.01 0.01 . 1 . . . . . . . . 4112 1 220 . 1 1 32 32 LEU H H 1 8.04 0.01 . 1 . . . . . . . . 4112 1 221 . 1 1 32 32 LEU HA H 1 3.99 0.01 . 1 . . . . . . . . 4112 1 222 . 1 1 32 32 LEU HB2 H 1 1.85 0.01 . 1 . . . . . . . . 4112 1 223 . 1 1 32 32 LEU HB3 H 1 1.22 0.01 . 1 . . . . . . . . 4112 1 224 . 1 1 32 32 LEU HG H 1 1.83 0.01 . 1 . . . . . . . . 4112 1 225 . 1 1 32 32 LEU HD11 H 1 0.76 0.01 . 1 . . . . . . . . 4112 1 226 . 1 1 32 32 LEU HD12 H 1 0.76 0.01 . 1 . . . . . . . . 4112 1 227 . 1 1 32 32 LEU HD13 H 1 0.76 0.01 . 1 . . . . . . . . 4112 1 228 . 1 1 32 32 LEU HD21 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 229 . 1 1 32 32 LEU HD22 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 230 . 1 1 32 32 LEU HD23 H 1 0.75 0.01 . 1 . . . . . . . . 4112 1 231 . 1 1 33 33 THR H H 1 8.56 0.01 . 1 . . . . . . . . 4112 1 232 . 1 1 33 33 THR HA H 1 3.77 0.01 . 1 . . . . . . . . 4112 1 233 . 1 1 33 33 THR HB H 1 4.21 0.01 . 1 . . . . . . . . 4112 1 234 . 1 1 33 33 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 235 . 1 1 33 33 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 236 . 1 1 33 33 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 4112 1 237 . 1 1 34 34 ALA H H 1 7.43 0.01 . 1 . . . . . . . . 4112 1 238 . 1 1 34 34 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4112 1 239 . 1 1 34 34 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 240 . 1 1 34 34 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 241 . 1 1 34 34 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 242 . 1 1 35 35 VAL H H 1 7.45 0.01 . 1 . . . . . . . . 4112 1 243 . 1 1 35 35 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 4112 1 244 . 1 1 35 35 VAL HB H 1 2.32 0.01 . 1 . . . . . . . . 4112 1 245 . 1 1 35 35 VAL HG11 H 1 1.21 0.01 . 1 . . . . . . . . 4112 1 246 . 1 1 35 35 VAL HG12 H 1 1.21 0.01 . 1 . . . . . . . . 4112 1 247 . 1 1 35 35 VAL HG13 H 1 1.21 0.01 . 1 . . . . . . . . 4112 1 248 . 1 1 35 35 VAL HG21 H 1 1.08 0.01 . 1 . . . . . . . . 4112 1 249 . 1 1 35 35 VAL HG22 H 1 1.08 0.01 . 1 . . . . . . . . 4112 1 250 . 1 1 35 35 VAL HG23 H 1 1.08 0.01 . 1 . . . . . . . . 4112 1 251 . 1 1 36 36 GLY H H 1 7.39 0.01 . 1 . . . . . . . . 4112 1 252 . 1 1 36 36 GLY HA2 H 1 4.66 0.01 . 2 . . . . . . . . 4112 1 253 . 1 1 36 36 GLY HA3 H 1 3.73 0.01 . 2 . . . . . . . . 4112 1 254 . 1 1 37 37 SER H H 1 9.07 0.01 . 1 . . . . . . . . 4112 1 255 . 1 1 37 37 SER HA H 1 4.06 0.01 . 1 . . . . . . . . 4112 1 256 . 1 1 37 37 SER HB2 H 1 3.98 0.01 . 1 . . . . . . . . 4112 1 257 . 1 1 37 37 SER HB3 H 1 3.98 0.01 . 1 . . . . . . . . 4112 1 258 . 1 1 38 38 GLY H H 1 9.39 0.01 . 1 . . . . . . . . 4112 1 259 . 1 1 38 38 GLY HA2 H 1 4.24 0.01 . 2 . . . . . . . . 4112 1 260 . 1 1 38 38 GLY HA3 H 1 4.12 0.01 . 2 . . . . . . . . 4112 1 261 . 1 1 39 39 GLY H H 1 7.24 0.01 . 1 . . . . . . . . 4112 1 262 . 1 1 39 39 GLY HA2 H 1 4.47 0.01 . 1 . . . . . . . . 4112 1 263 . 1 1 39 39 GLY HA3 H 1 3.53 0.01 . 1 . . . . . . . . 4112 1 264 . 1 1 40 40 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 4112 1 265 . 1 1 40 40 LEU HA H 1 4.01 0.01 . 1 . . . . . . . . 4112 1 266 . 1 1 40 40 LEU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4112 1 267 . 1 1 40 40 LEU HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4112 1 268 . 1 1 40 40 LEU HG H 1 1.76 0.01 . 1 . . . . . . . . 4112 1 269 . 1 1 40 40 LEU HD11 H 1 0.92 0.01 . 1 . . . . . . . . 4112 1 270 . 1 1 40 40 LEU HD12 H 1 0.92 0.01 . 1 . . . . . . . . 4112 1 271 . 1 1 40 40 LEU HD13 H 1 0.92 0.01 . 1 . . . . . . . . 4112 1 272 . 1 1 40 40 LEU HD21 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 273 . 1 1 40 40 LEU HD22 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 274 . 1 1 40 40 LEU HD23 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 275 . 1 1 41 41 SER H H 1 8.44 0.01 . 1 . . . . . . . . 4112 1 276 . 1 1 41 41 SER HA H 1 4.30 0.01 . 1 . . . . . . . . 4112 1 277 . 1 1 41 41 SER HB2 H 1 4.19 0.01 . 1 . . . . . . . . 4112 1 278 . 1 1 41 41 SER HB3 H 1 4.19 0.01 . 1 . . . . . . . . 4112 1 279 . 1 1 42 42 LEU H H 1 7.43 0.01 . 1 . . . . . . . . 4112 1 280 . 1 1 42 42 LEU HA H 1 3.34 0.01 . 1 . . . . . . . . 4112 1 281 . 1 1 42 42 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 282 . 1 1 42 42 LEU HB3 H 1 0.29 0.01 . 1 . . . . . . . . 4112 1 283 . 1 1 42 42 LEU HG H 1 1.18 0.01 . 1 . . . . . . . . 4112 1 284 . 1 1 42 42 LEU HD11 H 1 0.67 0.01 . 2 . . . . . . . . 4112 1 285 . 1 1 42 42 LEU HD12 H 1 0.67 0.01 . 2 . . . . . . . . 4112 1 286 . 1 1 42 42 LEU HD13 H 1 0.67 0.01 . 2 . . . . . . . . 4112 1 287 . 1 1 42 42 LEU HD21 H 1 0.54 0.01 . 2 . . . . . . . . 4112 1 288 . 1 1 42 42 LEU HD22 H 1 0.54 0.01 . 2 . . . . . . . . 4112 1 289 . 1 1 42 42 LEU HD23 H 1 0.54 0.01 . 2 . . . . . . . . 4112 1 290 . 1 1 43 43 LEU H H 1 7.76 0.01 . 1 . . . . . . . . 4112 1 291 . 1 1 43 43 LEU HA H 1 3.77 0.01 . 1 . . . . . . . . 4112 1 292 . 1 1 43 43 LEU HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4112 1 293 . 1 1 43 43 LEU HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4112 1 294 . 1 1 43 43 LEU HG H 1 1.74 0.01 . 1 . . . . . . . . 4112 1 295 . 1 1 43 43 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 4112 1 296 . 1 1 43 43 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 4112 1 297 . 1 1 43 43 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 4112 1 298 . 1 1 43 43 LEU HD21 H 1 0.85 0.01 . 2 . . . . . . . . 4112 1 299 . 1 1 43 43 LEU HD22 H 1 0.85 0.01 . 2 . . . . . . . . 4112 1 300 . 1 1 43 43 LEU HD23 H 1 0.85 0.01 . 2 . . . . . . . . 4112 1 301 . 1 1 44 44 ALA H H 1 7.91 0.01 . 1 . . . . . . . . 4112 1 302 . 1 1 44 44 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 4112 1 303 . 1 1 44 44 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4112 1 304 . 1 1 44 44 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4112 1 305 . 1 1 44 44 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4112 1 306 . 1 1 45 45 ALA H H 1 7.79 0.01 . 1 . . . . . . . . 4112 1 307 . 1 1 45 45 ALA HA H 1 4.05 0.01 . 1 . . . . . . . . 4112 1 308 . 1 1 45 45 ALA HB1 H 1 1.62 0.01 . 1 . . . . . . . . 4112 1 309 . 1 1 45 45 ALA HB2 H 1 1.62 0.01 . 1 . . . . . . . . 4112 1 310 . 1 1 45 45 ALA HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4112 1 311 . 1 1 46 46 ALA H H 1 7.05 0.01 . 1 . . . . . . . . 4112 1 312 . 1 1 46 46 ALA HA H 1 3.10 0.01 . 1 . . . . . . . . 4112 1 313 . 1 1 46 46 ALA HB1 H 1 0.99 0.01 . 1 . . . . . . . . 4112 1 314 . 1 1 46 46 ALA HB2 H 1 0.99 0.01 . 1 . . . . . . . . 4112 1 315 . 1 1 46 46 ALA HB3 H 1 0.99 0.01 . 1 . . . . . . . . 4112 1 316 . 1 1 47 47 GLY H H 1 7.49 0.01 . 1 . . . . . . . . 4112 1 317 . 1 1 47 47 GLY HA2 H 1 3.92 0.01 . 1 . . . . . . . . 4112 1 318 . 1 1 47 47 GLY HA3 H 1 3.64 0.01 . 1 . . . . . . . . 4112 1 319 . 1 1 48 48 ARG H H 1 8.84 0.01 . 1 . . . . . . . . 4112 1 320 . 1 1 48 48 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 4112 1 321 . 1 1 48 48 ARG HB2 H 1 1.72 0.01 . 1 . . . . . . . . 4112 1 322 . 1 1 48 48 ARG HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4112 1 323 . 1 1 48 48 ARG HG2 H 1 1.84 0.01 . 2 . . . . . . . . 4112 1 324 . 1 1 48 48 ARG HG3 H 1 1.72 0.01 . 2 . . . . . . . . 4112 1 325 . 1 1 48 48 ARG HD2 H 1 3.21 0.01 . 1 . . . . . . . . 4112 1 326 . 1 1 48 48 ARG HD3 H 1 3.21 0.01 . 1 . . . . . . . . 4112 1 327 . 1 1 48 48 ARG HE H 1 7.22 0.01 . 1 . . . . . . . . 4112 1 328 . 1 1 49 49 GLU H H 1 7.98 0.01 . 1 . . . . . . . . 4112 1 329 . 1 1 49 49 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 4112 1 330 . 1 1 49 49 GLU HB2 H 1 2.23 0.01 . 1 . . . . . . . . 4112 1 331 . 1 1 49 49 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4112 1 332 . 1 1 49 49 GLU HG2 H 1 2.62 0.01 . 2 . . . . . . . . 4112 1 333 . 1 1 49 49 GLU HG3 H 1 2.54 0.01 . 2 . . . . . . . . 4112 1 334 . 1 1 50 50 SER H H 1 8.36 0.01 . 1 . . . . . . . . 4112 1 335 . 1 1 50 50 SER HA H 1 4.51 0.01 . 1 . . . . . . . . 4112 1 336 . 1 1 50 50 SER HB2 H 1 4.24 0.01 . 2 . . . . . . . . 4112 1 337 . 1 1 50 50 SER HB3 H 1 3.99 0.01 . 2 . . . . . . . . 4112 1 338 . 1 1 51 51 ILE H H 1 8.79 0.01 . 1 . . . . . . . . 4112 1 339 . 1 1 51 51 ILE HA H 1 4.19 0.01 . 1 . . . . . . . . 4112 1 340 . 1 1 51 51 ILE HB H 1 2.00 0.01 . 1 . . . . . . . . 4112 1 341 . 1 1 51 51 ILE HG12 H 1 1.86 0.01 . 2 . . . . . . . . 4112 1 342 . 1 1 51 51 ILE HG13 H 1 1.21 0.01 . 2 . . . . . . . . 4112 1 343 . 1 1 51 51 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 344 . 1 1 51 51 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 345 . 1 1 51 51 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4112 1 346 . 1 1 51 51 ILE HD11 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 347 . 1 1 51 51 ILE HD12 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 348 . 1 1 51 51 ILE HD13 H 1 0.89 0.01 . 1 . . . . . . . . 4112 1 349 . 1 1 52 52 LYS H H 1 7.24 0.01 . 1 . . . . . . . . 4112 1 350 . 1 1 52 52 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 4112 1 351 . 1 1 52 52 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4112 1 352 . 1 1 52 52 LYS HB3 H 1 1.63 0.01 . 1 . . . . . . . . 4112 1 353 . 1 1 52 52 LYS HG2 H 1 1.42 0.01 . 1 . . . . . . . . 4112 1 354 . 1 1 52 52 LYS HG3 H 1 1.42 0.01 . 1 . . . . . . . . 4112 1 355 . 1 1 52 52 LYS HD2 H 1 1.62 0.01 . 2 . . . . . . . . 4112 1 356 . 1 1 52 52 LYS HD3 H 1 1.55 0.01 . 2 . . . . . . . . 4112 1 357 . 1 1 52 52 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . 4112 1 358 . 1 1 52 52 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . 4112 1 359 . 1 1 53 53 ALA H H 1 7.37 0.01 . 1 . . . . . . . . 4112 1 360 . 1 1 53 53 ALA HA H 1 4.04 0.01 . 1 . . . . . . . . 4112 1 361 . 1 1 53 53 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 4112 1 362 . 1 1 53 53 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4112 1 363 . 1 1 53 53 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4112 1 364 . 1 1 54 54 TYR H H 1 8.78 0.01 . 1 . . . . . . . . 4112 1 365 . 1 1 54 54 TYR HA H 1 4.16 0.01 . 1 . . . . . . . . 4112 1 366 . 1 1 54 54 TYR HB2 H 1 2.97 0.01 . 1 . . . . . . . . 4112 1 367 . 1 1 54 54 TYR HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4112 1 368 . 1 1 54 54 TYR HD1 H 1 7.01 0.01 . 1 . . . . . . . . 4112 1 369 . 1 1 54 54 TYR HD2 H 1 7.01 0.01 . 1 . . . . . . . . 4112 1 370 . 1 1 54 54 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 4112 1 371 . 1 1 54 54 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 4112 1 372 . 1 1 55 55 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 4112 1 373 . 1 1 55 55 LEU HA H 1 3.95 0.01 . 1 . . . . . . . . 4112 1 374 . 1 1 55 55 LEU HB2 H 1 2.11 0.01 . 2 . . . . . . . . 4112 1 375 . 1 1 55 55 LEU HB3 H 1 1.22 0.01 . 2 . . . . . . . . 4112 1 376 . 1 1 55 55 LEU HG H 1 2.19 0.01 . 1 . . . . . . . . 4112 1 377 . 1 1 55 55 LEU HD11 H 1 1.01 0.01 . 2 . . . . . . . . 4112 1 378 . 1 1 55 55 LEU HD12 H 1 1.01 0.01 . 2 . . . . . . . . 4112 1 379 . 1 1 55 55 LEU HD13 H 1 1.01 0.01 . 2 . . . . . . . . 4112 1 380 . 1 1 55 55 LEU HD21 H 1 0.79 0.01 . 2 . . . . . . . . 4112 1 381 . 1 1 55 55 LEU HD22 H 1 0.79 0.01 . 2 . . . . . . . . 4112 1 382 . 1 1 55 55 LEU HD23 H 1 0.79 0.01 . 2 . . . . . . . . 4112 1 383 . 1 1 56 56 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 4112 1 384 . 1 1 56 56 LYS HA H 1 3.79 0.01 . 1 . . . . . . . . 4112 1 385 . 1 1 56 56 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4112 1 386 . 1 1 56 56 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4112 1 387 . 1 1 56 56 LYS HG2 H 1 1.33 0.01 . 1 . . . . . . . . 4112 1 388 . 1 1 56 56 LYS HG3 H 1 1.33 0.01 . 1 . . . . . . . . 4112 1 389 . 1 1 56 56 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 4112 1 390 . 1 1 56 56 LYS HD3 H 1 1.55 0.01 . 2 . . . . . . . . 4112 1 391 . 1 1 56 56 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . 4112 1 392 . 1 1 56 56 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . 4112 1 393 . 1 1 57 57 LYS H H 1 7.80 0.01 . 1 . . . . . . . . 4112 1 394 . 1 1 57 57 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 4112 1 395 . 1 1 57 57 LYS HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4112 1 396 . 1 1 57 57 LYS HB3 H 1 1.88 0.01 . 1 . . . . . . . . 4112 1 397 . 1 1 57 57 LYS HG2 H 1 1.34 0.01 . 1 . . . . . . . . 4112 1 398 . 1 1 57 57 LYS HG3 H 1 1.34 0.01 . 1 . . . . . . . . 4112 1 399 . 1 1 57 57 LYS HD2 H 1 1.51 0.01 . 1 . . . . . . . . 4112 1 400 . 1 1 57 57 LYS HD3 H 1 1.51 0.01 . 1 . . . . . . . . 4112 1 401 . 1 1 57 57 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4112 1 402 . 1 1 57 57 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4112 1 403 . 1 1 58 58 GLU H H 1 7.58 0.01 . 1 . . . . . . . . 4112 1 404 . 1 1 58 58 GLU HA H 1 3.69 0.01 . 1 . . . . . . . . 4112 1 405 . 1 1 58 58 GLU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 4112 1 406 . 1 1 58 58 GLU HB3 H 1 1.71 0.01 . 2 . . . . . . . . 4112 1 407 . 1 1 58 58 GLU HG2 H 1 1.88 0.01 . 2 . . . . . . . . 4112 1 408 . 1 1 58 58 GLU HG3 H 1 1.62 0.01 . 2 . . . . . . . . 4112 1 409 . 1 1 59 59 ILE H H 1 8.45 0.01 . 1 . . . . . . . . 4112 1 410 . 1 1 59 59 ILE HA H 1 3.22 0.01 . 1 . . . . . . . . 4112 1 411 . 1 1 59 59 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . 4112 1 412 . 1 1 59 59 ILE HG12 H 1 1.99 0.01 . 2 . . . . . . . . 4112 1 413 . 1 1 59 59 ILE HG13 H 1 0.66 0.01 . 2 . . . . . . . . 4112 1 414 . 1 1 59 59 ILE HG21 H 1 0.84 0.01 . 1 . . . . . . . . 4112 1 415 . 1 1 59 59 ILE HG22 H 1 0.84 0.01 . 1 . . . . . . . . 4112 1 416 . 1 1 59 59 ILE HG23 H 1 0.84 0.01 . 1 . . . . . . . . 4112 1 417 . 1 1 59 59 ILE HD11 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 418 . 1 1 59 59 ILE HD12 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 419 . 1 1 59 59 ILE HD13 H 1 0.86 0.01 . 1 . . . . . . . . 4112 1 420 . 1 1 60 60 LYS H H 1 7.91 0.01 . 1 . . . . . . . . 4112 1 421 . 1 1 60 60 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 4112 1 422 . 1 1 60 60 LYS HB2 H 1 1.90 0.01 . 2 . . . . . . . . 4112 1 423 . 1 1 60 60 LYS HB3 H 1 1.87 0.01 . 2 . . . . . . . . 4112 1 424 . 1 1 60 60 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 425 . 1 1 60 60 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 426 . 1 1 60 60 LYS HD2 H 1 1.80 0.01 . 5 . . . . . . . . 4112 1 427 . 1 1 60 60 LYS HD3 H 1 1.80 0.01 . 5 . . . . . . . . 4112 1 428 . 1 1 60 60 LYS HE2 H 1 3.03 0.01 . 5 . . . . . . . . 4112 1 429 . 1 1 60 60 LYS HE3 H 1 3.03 0.01 . 5 . . . . . . . . 4112 1 430 . 1 1 61 61 LYS H H 1 7.59 0.01 . 1 . . . . . . . . 4112 1 431 . 1 1 61 61 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 4112 1 432 . 1 1 61 61 LYS HB2 H 1 1.71 0.01 . 1 . . . . . . . . 4112 1 433 . 1 1 61 61 LYS HB3 H 1 1.71 0.01 . 1 . . . . . . . . 4112 1 434 . 1 1 61 61 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 435 . 1 1 61 61 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4112 1 436 . 1 1 61 61 LYS HD2 H 1 1.53 0.01 . 5 . . . . . . . . 4112 1 437 . 1 1 61 61 LYS HD3 H 1 1.53 0.01 . 5 . . . . . . . . 4112 1 438 . 1 1 61 61 LYS HE2 H 1 2.82 0.01 . 5 . . . . . . . . 4112 1 439 . 1 1 61 61 LYS HE3 H 1 2.82 0.01 . 5 . . . . . . . . 4112 1 440 . 1 1 62 62 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 4112 1 441 . 1 1 62 62 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 4112 1 442 . 1 1 62 62 LYS HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4112 1 443 . 1 1 62 62 LYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4112 1 444 . 1 1 62 62 LYS HG2 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 445 . 1 1 62 62 LYS HG3 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 446 . 1 1 62 62 LYS HD2 H 1 1.22 0.01 . 1 . . . . . . . . 4112 1 447 . 1 1 62 62 LYS HD3 H 1 1.22 0.01 . 1 . . . . . . . . 4112 1 448 . 1 1 62 62 LYS HE2 H 1 2.52 0.01 . 2 . . . . . . . . 4112 1 449 . 1 1 62 62 LYS HE3 H 1 2.38 0.01 . 2 . . . . . . . . 4112 1 450 . 1 1 63 63 GLY H H 1 8.27 0.01 . 1 . . . . . . . . 4112 1 451 . 1 1 63 63 GLY HA2 H 1 4.50 0.01 . 2 . . . . . . . . 4112 1 452 . 1 1 63 63 GLY HA3 H 1 3.88 0.01 . 2 . . . . . . . . 4112 1 453 . 1 1 64 64 LYS H H 1 8.67 0.01 . 1 . . . . . . . . 4112 1 454 . 1 1 64 64 LYS HA H 1 3.65 0.01 . 1 . . . . . . . . 4112 1 455 . 1 1 64 64 LYS HB2 H 1 1.84 0.01 . 1 . . . . . . . . 4112 1 456 . 1 1 64 64 LYS HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4112 1 457 . 1 1 64 64 LYS HG2 H 1 1.31 0.01 . 1 . . . . . . . . 4112 1 458 . 1 1 64 64 LYS HG3 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 459 . 1 1 64 64 LYS HD2 H 1 1.56 0.01 . 1 . . . . . . . . 4112 1 460 . 1 1 64 64 LYS HD3 H 1 1.56 0.01 . 1 . . . . . . . . 4112 1 461 . 1 1 64 64 LYS HE2 H 1 2.92 0.01 . 1 . . . . . . . . 4112 1 462 . 1 1 64 64 LYS HE3 H 1 2.86 0.01 . 1 . . . . . . . . 4112 1 463 . 1 1 65 65 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 4112 1 464 . 1 1 65 65 ARG HA H 1 3.91 0.01 . 1 . . . . . . . . 4112 1 465 . 1 1 65 65 ARG HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4112 1 466 . 1 1 65 65 ARG HB3 H 1 1.81 0.01 . 1 . . . . . . . . 4112 1 467 . 1 1 65 65 ARG HG2 H 1 1.79 0.01 . 2 . . . . . . . . 4112 1 468 . 1 1 65 65 ARG HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4112 1 469 . 1 1 65 65 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 4112 1 470 . 1 1 65 65 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 4112 1 471 . 1 1 65 65 ARG HE H 1 7.25 0.01 . 1 . . . . . . . . 4112 1 472 . 1 1 66 66 ALA H H 1 8.40 0.01 . 1 . . . . . . . . 4112 1 473 . 1 1 66 66 ALA HA H 1 4.28 0.01 . 1 . . . . . . . . 4112 1 474 . 1 1 66 66 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 475 . 1 1 66 66 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 476 . 1 1 66 66 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4112 1 477 . 1 1 67 67 VAL H H 1 8.06 0.01 . 1 . . . . . . . . 4112 1 478 . 1 1 67 67 VAL HA H 1 3.88 0.01 . 1 . . . . . . . . 4112 1 479 . 1 1 67 67 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 4112 1 480 . 1 1 67 67 VAL HG11 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 481 . 1 1 67 67 VAL HG12 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 482 . 1 1 67 67 VAL HG13 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 483 . 1 1 67 67 VAL HG21 H 1 1.18 0.01 . 1 . . . . . . . . 4112 1 484 . 1 1 67 67 VAL HG22 H 1 1.18 0.01 . 1 . . . . . . . . 4112 1 485 . 1 1 67 67 VAL HG23 H 1 1.18 0.01 . 1 . . . . . . . . 4112 1 486 . 1 1 68 68 ILE H H 1 8.33 0.01 . 1 . . . . . . . . 4112 1 487 . 1 1 68 68 ILE HA H 1 3.63 0.01 . 1 . . . . . . . . 4112 1 488 . 1 1 68 68 ILE HB H 1 2.04 0.01 . 1 . . . . . . . . 4112 1 489 . 1 1 68 68 ILE HG12 H 1 1.93 0.01 . 1 . . . . . . . . 4112 1 490 . 1 1 68 68 ILE HG13 H 1 1.93 0.01 . 1 . . . . . . . . 4112 1 491 . 1 1 68 68 ILE HG21 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 492 . 1 1 68 68 ILE HG22 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 493 . 1 1 68 68 ILE HG23 H 1 0.97 0.01 . 1 . . . . . . . . 4112 1 494 . 1 1 68 68 ILE HD11 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 495 . 1 1 68 68 ILE HD12 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 496 . 1 1 68 68 ILE HD13 H 1 0.88 0.01 . 1 . . . . . . . . 4112 1 497 . 1 1 69 69 ALA H H 1 7.71 0.01 . 1 . . . . . . . . 4112 1 498 . 1 1 69 69 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . 4112 1 499 . 1 1 69 69 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 500 . 1 1 69 69 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 501 . 1 1 69 69 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4112 1 502 . 1 1 70 70 TRP H H 1 8.38 0.01 . 1 . . . . . . . . 4112 1 503 . 1 1 70 70 TRP HA H 1 4.53 0.01 . 1 . . . . . . . . 4112 1 504 . 1 1 70 70 TRP HB2 H 1 3.69 0.01 . 1 . . . . . . . . 4112 1 505 . 1 1 70 70 TRP HB3 H 1 3.42 0.01 . 1 . . . . . . . . 4112 1 506 . 1 1 70 70 TRP HD1 H 1 7.36 0.01 . 1 . . . . . . . . 4112 1 507 . 1 1 70 70 TRP HE1 H 1 10.31 0.01 . 1 . . . . . . . . 4112 1 508 . 1 1 70 70 TRP HE3 H 1 7.89 0.01 . 1 . . . . . . . . 4112 1 509 . 1 1 70 70 TRP HZ2 H 1 7.68 0.01 . 1 . . . . . . . . 4112 1 510 . 1 1 70 70 TRP HZ3 H 1 6.79 0.01 . 1 . . . . . . . . 4112 1 511 . 1 1 70 70 TRP HH2 H 1 7.37 0.01 . 1 . . . . . . . . 4112 1 stop_ save_