data_18490 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18490 _Entry.Title ; TDRD3 complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-30 _Entry.Accession_date 2012-05-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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 Tomas Sikorsky . . . 18490 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' . 18490 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID aDMA . 18490 DA2 . 18490 TDRD3 . 18490 TUDOR . 18490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 18490 '15N chemical shifts' 53 18490 '1H chemical shifts' 346 18490 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 . . 2013-02-07 2012-05-30 update BMRB 'update entry citation' 18490 1 . . 2012-11-02 2012-05-30 original author 'original release' 18490 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LTO 'BMRB Entry Tracking System' 18490 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18490 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23066109 _Citation.Full_citation . _Citation.Title 'Recognition of asymmetrically dimethylated arginine by TDRD3.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 40 _Citation.Journal_issue 22 _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 11748 _Citation.Page_last 11755 _Citation.Year 2012 _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 Tomas Sikorsky . . . 18490 1 2 Fruzsina Hobor . . . 18490 1 3 Eva Krizanova . . . 18490 1 4 Josef Pasulka . . . 18490 1 5 Karel Kubicek . . . 18490 1 6 Richard Stefl . . . 18490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18490 _Assembly.ID 1 _Assembly.Name 'TDRD3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'TDRD3, chain 1' 1 $TDRD3_1 A . yes native no no . . . 18490 1 2 'TDRD3, chain 2' 2 $TDRD3_2 B . no native no no . . . 18490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TDRD3_1 _Entity.Sf_category entity _Entity.Sf_framecode TDRD3_1 _Entity.Entry_ID 18490 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MKMWKPGDECFALYWEDNKF YRAEVEALHSSGMTAVVKFI DYGNYEEVLLSNIKPILE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6827.864 _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 2LTO . "Tdrd3 Complex" . . . . . 100.00 58 100.00 100.00 2.55e-34 . . . . 18490 1 2 no PDB 3PMT . "Crystal Structure Of The Tudor Domain Of Human Tudor Domain-Containing Protein 3" . . . . . 94.83 59 100.00 100.00 1.77e-32 . . . . 18490 1 3 no PDB 3PNW . "Crystal Structure Of The Tudor Domain Of Human Tdrd3 In Complex With An Anti-tdrd3 Fab" . . . . . 94.83 77 100.00 100.00 3.93e-32 . . . . 18490 1 4 no PDB 3S6W . "Crystal Structure Of Tudor Domain Of Human Tdrd3" . . . . . 93.10 54 100.00 100.00 1.62e-31 . . . . 18490 1 5 no DBJ BAB14950 . "unnamed protein product [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 6 no DBJ BAJ17879 . "tudor domain containing 3 [synthetic construct]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 7 no DBJ BAK63800 . "tudor domain-containing protein 3 [Pan troglodytes]" . . . . . 94.83 533 100.00 100.00 6.14e-32 . . . . 18490 1 8 no EMBL CAD97894 . "hypothetical protein [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 9 no EMBL CAL37786 . "hypothetical protein [synthetic construct]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 10 no GB AAH30514 . "Tudor domain containing 3 [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 11 no GB AAH60876 . "Tudor domain containing 3 [Homo sapiens]" . . . . . 94.83 650 100.00 100.00 1.11e-31 . . . . 18490 1 12 no GB ACC94142 . "tudor domain-containing protein 3 [Homo sapiens]" . . . . . 94.83 744 100.00 100.00 1.78e-31 . . . . 18490 1 13 no GB AIC52422 . "TDRD3, partial [synthetic construct]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 14 no GB EAW52079 . "tudor domain containing 3, isoform CRA_a [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 15 no REF NP_001139542 . "tudor domain-containing protein 3 isoform 1 [Homo sapiens]" . . . . . 94.83 744 100.00 100.00 1.78e-31 . . . . 18490 1 16 no REF NP_001139543 . "tudor domain-containing protein 3 isoform 2 [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 17 no REF NP_110421 . "tudor domain-containing protein 3 isoform 2 [Homo sapiens]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 18 no REF XP_003257452 . "PREDICTED: tudor domain-containing protein 3 isoform X2 [Nomascus leucogenys]" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 1 19 no REF XP_003257453 . "PREDICTED: tudor domain-containing protein 3 isoform X1 [Nomascus leucogenys]" . . . . . 94.83 744 100.00 100.00 1.78e-31 . . . . 18490 1 20 no SP Q9H7E2 . "RecName: Full=Tudor domain-containing protein 3" . . . . . 94.83 651 100.00 100.00 1.11e-31 . . . . 18490 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 1 553 MET . 18490 1 2 554 LYS . 18490 1 3 555 MET . 18490 1 4 556 TRP . 18490 1 5 557 LYS . 18490 1 6 558 PRO . 18490 1 7 559 GLY . 18490 1 8 560 ASP . 18490 1 9 561 GLU . 18490 1 10 562 CYS . 18490 1 11 563 PHE . 18490 1 12 564 ALA . 18490 1 13 565 LEU . 18490 1 14 566 TYR . 18490 1 15 567 TRP . 18490 1 16 568 GLU . 18490 1 17 569 ASP . 18490 1 18 570 ASN . 18490 1 19 571 LYS . 18490 1 20 572 PHE . 18490 1 21 573 TYR . 18490 1 22 574 ARG . 18490 1 23 575 ALA . 18490 1 24 576 GLU . 18490 1 25 577 VAL . 18490 1 26 578 GLU . 18490 1 27 579 ALA . 18490 1 28 580 LEU . 18490 1 29 581 HIS . 18490 1 30 582 SER . 18490 1 31 583 SER . 18490 1 32 584 GLY . 18490 1 33 585 MET . 18490 1 34 586 THR . 18490 1 35 587 ALA . 18490 1 36 588 VAL . 18490 1 37 589 VAL . 18490 1 38 590 LYS . 18490 1 39 591 PHE . 18490 1 40 592 ILE . 18490 1 41 593 ASP . 18490 1 42 594 TYR . 18490 1 43 595 GLY . 18490 1 44 596 ASN . 18490 1 45 597 TYR . 18490 1 46 598 GLU . 18490 1 47 599 GLU . 18490 1 48 600 VAL . 18490 1 49 601 LEU . 18490 1 50 602 LEU . 18490 1 51 603 SER . 18490 1 52 604 ASN . 18490 1 53 605 ILE . 18490 1 54 606 LYS . 18490 1 55 607 PRO . 18490 1 56 608 ILE . 18490 1 57 609 LEU . 18490 1 58 610 GLU . 18490 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 18490 1 . LYS 2 2 18490 1 . MET 3 3 18490 1 . TRP 4 4 18490 1 . LYS 5 5 18490 1 . PRO 6 6 18490 1 . GLY 7 7 18490 1 . ASP 8 8 18490 1 . GLU 9 9 18490 1 . CYS 10 10 18490 1 . PHE 11 11 18490 1 . ALA 12 12 18490 1 . LEU 13 13 18490 1 . TYR 14 14 18490 1 . TRP 15 15 18490 1 . GLU 16 16 18490 1 . ASP 17 17 18490 1 . ASN 18 18 18490 1 . LYS 19 19 18490 1 . PHE 20 20 18490 1 . TYR 21 21 18490 1 . ARG 22 22 18490 1 . ALA 23 23 18490 1 . GLU 24 24 18490 1 . VAL 25 25 18490 1 . GLU 26 26 18490 1 . ALA 27 27 18490 1 . LEU 28 28 18490 1 . HIS 29 29 18490 1 . SER 30 30 18490 1 . SER 31 31 18490 1 . GLY 32 32 18490 1 . MET 33 33 18490 1 . THR 34 34 18490 1 . ALA 35 35 18490 1 . VAL 36 36 18490 1 . VAL 37 37 18490 1 . LYS 38 38 18490 1 . PHE 39 39 18490 1 . ILE 40 40 18490 1 . ASP 41 41 18490 1 . TYR 42 42 18490 1 . GLY 43 43 18490 1 . ASN 44 44 18490 1 . TYR 45 45 18490 1 . GLU 46 46 18490 1 . GLU 47 47 18490 1 . VAL 48 48 18490 1 . LEU 49 49 18490 1 . LEU 50 50 18490 1 . SER 51 51 18490 1 . ASN 52 52 18490 1 . ILE 53 53 18490 1 . LYS 54 54 18490 1 . PRO 55 55 18490 1 . ILE 56 56 18490 1 . LEU 57 57 18490 1 . GLU 58 58 18490 1 stop_ save_ save_TDRD3_2 _Entity.Sf_category entity _Entity.Sf_framecode TDRD3_2 _Entity.Entry_ID 18490 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TDRD3_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code YSPSSPXYTPQSP _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 13 _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 1494.620 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 18490 2 2 . SER . 18490 2 3 . PRO . 18490 2 4 . SER . 18490 2 5 . SER . 18490 2 6 . PRO . 18490 2 7 . DA2 . 18490 2 8 . TYR . 18490 2 9 . THR . 18490 2 10 . PRO . 18490 2 11 . GLN . 18490 2 12 . SER . 18490 2 13 . PRO . 18490 2 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 . TYR 1 1 18490 2 . SER 2 2 18490 2 . PRO 3 3 18490 2 . SER 4 4 18490 2 . SER 5 5 18490 2 . PRO 6 6 18490 2 . DA2 7 7 18490 2 . TYR 8 8 18490 2 . THR 9 9 18490 2 . PRO 10 10 18490 2 . GLN 11 11 18490 2 . SER 12 12 18490 2 . PRO 13 13 18490 2 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 18490 _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 $TDRD3_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18490 1 2 2 $TDRD3_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18490 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 18490 _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 $TDRD3_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET22b . . . . . . 18490 1 2 2 $TDRD3_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18490 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DA2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DA2 _Chem_comp.Entry_ID 18490 _Chem_comp.ID DA2 _Chem_comp.Provenance PDB _Chem_comp.Name NG,NG-DIMETHYL-L-ARGININE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DA2 _Chem_comp.PDB_code DA2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code DA2 _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 _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 ADMA _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N4 O2' _Chem_comp.Formula_weight 202.254 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7NSE _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 CN(C)C(=N)NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18490 DA2 CN(C)C(=N)NCCC[CH](N)C(O)=O SMILES CACTVS 3.341 18490 DA2 [H]N=C(NCCCC(C(=O)O)N)N(C)C SMILES 'OpenEye OEToolkits' 1.5.0 18490 DA2 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18490 DA2 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 InChI InChI 1.03 18490 DA2 O=C(O)C(N)CCCNC(=[N@H])N(C)C SMILES ACDLabs 10.04 18490 DA2 YDGMGEXADBMOMJ-LURJTMIESA-N InChIKey InChI 1.03 18490 DA2 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 '(2S)-2-amino-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18490 DA2 N~5~-(N,N-dimethylcarbamimidoyl)-L-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 18490 DA2 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 8.598 . 10.722 . 30.463 . 5.582 -0.428 0.132 1 . 18490 DA2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 6.373 . 10.928 . 29.252 . 4.273 1.619 -0.600 2 . 18490 DA2 N N N N . N . . N 0 . . . 1 no no . . . . 7.914 . 15.793 . 35.383 . -3.021 1.700 0.662 3 . 18490 DA2 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 8.433 . 16.305 . 34.086 . -3.008 0.562 -0.267 4 . 18490 DA2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 8.365 . 15.206 . 33.027 . -1.828 -0.353 0.063 5 . 18490 DA2 CG CG CG CG . C . . N 0 . . . 1 no no . . . . 9.119 . 13.946 . 33.407 . -0.517 0.393 -0.193 6 . 18490 DA2 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 8.763 . 12.800 . 32.479 . 0.664 -0.522 0.137 7 . 18490 DA2 NE NE NE NE . N . . N 0 . . . 1 no no . . . . 7.312 . 12.624 . 32.370 . 1.919 0.193 -0.108 8 . 18490 DA2 CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 6.643 . 11.929 . 31.442 . 3.122 -0.432 0.120 9 . 18490 DA2 NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 5.317 . 11.924 . 31.524 . 3.146 -1.661 0.555 10 . 18490 DA2 NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 7.214 . 11.262 . 30.420 . 4.300 0.239 -0.111 11 . 18490 DA2 C C C C . C . . N 0 . . . 1 no no . . . . 7.634 . 17.515 . 33.613 . -4.295 -0.211 -0.132 12 . 18490 DA2 OA1 OA1 OA1 OA1 . O . . N 0 . . . 1 no no . . . . 6.500 . 17.703 . 34.106 . -4.968 -0.095 0.865 13 . 18490 DA2 OA2 OA2 OA2 OA2 . O . . N 0 . . . 1 no no . . . . 8.149 . 18.255 . 32.747 . -4.695 -1.027 -1.120 14 . 18490 DA2 HC11 HC11 HC11 1HC1 . H . . N 0 . . . 0 no no . . . . 8.597 . 9.752 . 30.982 . 6.397 0.256 -0.105 15 . 18490 DA2 HC12 HC12 HC12 2HC1 . H . . N 0 . . . 0 no no . . . . 9.249 . 11.426 . 31.002 . 5.646 -0.720 1.180 16 . 18490 DA2 HC13 HC13 HC13 3HC1 . H . . N 0 . . . 0 no no . . . . 8.972 . 10.589 . 29.437 . 5.656 -1.314 -0.498 17 . 18490 DA2 HC21 HC21 HC21 1HC2 . H . . N 0 . . . 0 no no . . . . 6.704 . 9.970 . 28.824 . 5.294 1.981 -0.722 18 . 18490 DA2 HC22 HC22 HC22 2HC2 . H . . N 0 . . . 0 no no . . . . 6.467 . 11.720 . 28.494 . 3.758 1.655 -1.559 19 . 18490 DA2 HC23 HC23 HC23 3HC2 . H . . N 0 . . . 0 no no . . . . 5.323 . 10.845 . 29.568 . 3.748 2.249 0.119 20 . 18490 DA2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 7.256 . 16.445 . 35.759 . -3.114 1.316 1.590 21 . 18490 DA2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 8.673 . 15.678 . 36.024 . -2.107 2.124 0.613 22 . 18490 DA2 HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 9.478 . 16.613 . 34.236 . -2.910 0.928 -1.289 23 . 18490 DA2 HCB1 HCB1 HCB1 1HCB . H . . N 0 . . . 0 no no . . . . 8.837 . 15.604 . 32.117 . -1.869 -1.242 -0.566 24 . 18490 DA2 HCB2 HCB2 HCB2 2HCB . H . . N 0 . . . 0 no no . . . . 7.308 . 14.940 . 32.878 . -1.879 -0.648 1.112 25 . 18490 DA2 HCG1 HCG1 HCG1 1HCG . H . . N 0 . . . 0 no no . . . . 8.841 . 13.666 . 34.434 . -0.475 1.282 0.437 26 . 18490 DA2 HCG2 HCG2 HCG2 2HCG . H . . N 0 . . . 0 no no . . . . 10.199 . 14.141 . 33.337 . -0.466 0.688 -1.241 27 . 18490 DA2 HCD1 HCD1 HCD1 1HCD . H . . N 0 . . . 0 no no . . . . 9.193 . 11.875 . 32.892 . 0.623 -1.410 -0.492 28 . 18490 DA2 HCD2 HCD2 HCD2 2HCD . H . . N 0 . . . 0 no no . . . . 9.169 . 13.015 . 31.480 . 0.613 -0.816 1.185 29 . 18490 DA2 HNE HNE HNE HNE . H . . N 0 . . . 1 no no . . . . 6.758 . 13.075 . 33.070 . 1.901 1.107 -0.432 30 . 18490 DA2 HNH2 HNH2 HNH2 HNH2 . H . . N 0 . . . 0 no no . . . . 4.930 . 11.376 . 30.783 . 2.315 -2.134 0.717 31 . 18490 DA2 HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.549 . 18.961 . 32.536 . -5.520 -1.523 -1.034 32 . 18490 DA2 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 C1 NH1 no N 1 . 18490 DA2 2 . SING C1 HC11 no N 2 . 18490 DA2 3 . SING C1 HC12 no N 3 . 18490 DA2 4 . SING C1 HC13 no N 4 . 18490 DA2 5 . SING C2 NH1 no N 5 . 18490 DA2 6 . SING C2 HC21 no N 6 . 18490 DA2 7 . SING C2 HC22 no N 7 . 18490 DA2 8 . SING C2 HC23 no N 8 . 18490 DA2 9 . SING N CA no N 9 . 18490 DA2 10 . SING N HN1 no N 10 . 18490 DA2 11 . SING N HN2 no N 11 . 18490 DA2 12 . SING CA CB no N 12 . 18490 DA2 13 . SING CA C no N 13 . 18490 DA2 14 . SING CA HCA no N 14 . 18490 DA2 15 . SING CB CG no N 15 . 18490 DA2 16 . SING CB HCB1 no N 16 . 18490 DA2 17 . SING CB HCB2 no N 17 . 18490 DA2 18 . SING CG CD no N 18 . 18490 DA2 19 . SING CG HCG1 no N 19 . 18490 DA2 20 . SING CG HCG2 no N 20 . 18490 DA2 21 . SING CD NE no N 21 . 18490 DA2 22 . SING CD HCD1 no N 22 . 18490 DA2 23 . SING CD HCD2 no N 23 . 18490 DA2 24 . SING NE CZ no N 24 . 18490 DA2 25 . SING NE HNE no N 25 . 18490 DA2 26 . DOUB CZ NH2 no Z 26 . 18490 DA2 27 . SING CZ NH1 no N 27 . 18490 DA2 28 . SING NH2 HNH2 no N 28 . 18490 DA2 29 . DOUB C OA1 no N 29 . 18490 DA2 30 . SING C OA2 no N 30 . 18490 DA2 31 . SING OA2 HOA2 no N 31 . 18490 DA2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18490 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 TDRD3_1 '[U-99% 13C; U-99% 15N]' . . 1 $TDRD3_1 . . 1.7 . . mM . . . . 18490 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18490 1 3 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 18490 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18490 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18490 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18490 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 18490 _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' 150 . mM 18490 1 pH 8 . pH 18490 1 pressure 1 . atm 18490 1 temperature 293.15 . K 18490 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18490 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18490 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18490 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 18490 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18490 _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 Avance . 600 . . . 18490 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 18490 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 1 2 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18490 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 18490 _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 TMS 'methyl carbons' . . . . ppm 0 external direct 1 . . . . . . . . . 18490 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 18490 1 N 15 nitromethane nitrogen . . . . ppm 0 external direct 1 . . . . . . . . . 18490 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 18490 _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 '3D HBHA(CO)NH' . . . 18490 1 3 '3D HNCA' . . . 18490 1 4 '3D CBCA(CO)NH' . . . 18490 1 5 '3D 1H-13C NOESY aliphatic' . . . 18490 1 6 '3D 1H-13C NOESY aromatic' . . . 18490 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 HA H 1 4.387 0.001 . 1 . . . A 553 MET HA . 18490 1 2 . 1 1 1 1 MET HB2 H 1 2.849 0.018 . 1 . . . A 553 MET HB2 . 18490 1 3 . 1 1 1 1 MET HB3 H 1 2.849 0.018 . 1 . . . A 553 MET HB3 . 18490 1 4 . 1 1 1 1 MET CA C 13 53.496 0.000 . 1 . . . A 553 MET CA . 18490 1 5 . 1 1 1 1 MET CB C 13 28.387 0.000 . 1 . . . A 553 MET CB . 18490 1 6 . 1 1 2 2 LYS H H 1 7.684 0.002 . 1 . . . A 554 LYS H . 18490 1 7 . 1 1 2 2 LYS N N 15 126.040 0.000 . 1 . . . A 554 LYS N . 18490 1 8 . 1 1 3 3 MET HA H 1 4.538 0.001 . 1 . . . A 555 MET HA . 18490 1 9 . 1 1 3 3 MET HB2 H 1 2.341 0.001 . 2 . . . A 555 MET HB2 . 18490 1 10 . 1 1 3 3 MET HB3 H 1 1.760 0.007 . 2 . . . A 555 MET HB3 . 18490 1 11 . 1 1 3 3 MET CA C 13 51.252 0.000 . 1 . . . A 555 MET CA . 18490 1 12 . 1 1 3 3 MET CB C 13 28.816 0.001 . 1 . . . A 555 MET CB . 18490 1 13 . 1 1 4 4 TRP H H 1 7.686 0.015 . 1 . . . A 556 TRP H . 18490 1 14 . 1 1 4 4 TRP HA H 1 4.552 0.009 . 1 . . . A 556 TRP HA . 18490 1 15 . 1 1 4 4 TRP HB2 H 1 2.933 0.005 . 2 . . . A 556 TRP HB2 . 18490 1 16 . 1 1 4 4 TRP HB3 H 1 2.787 0.003 . 2 . . . A 556 TRP HB3 . 18490 1 17 . 1 1 4 4 TRP HD1 H 1 7.141 0.001 . 1 . . . A 556 TRP HD1 . 18490 1 18 . 1 1 4 4 TRP HE1 H 1 10.231 0.013 . 1 . . . A 556 TRP HE1 . 18490 1 19 . 1 1 4 4 TRP HZ2 H 1 6.974 0.001 . 1 . . . A 556 TRP HZ2 . 18490 1 20 . 1 1 4 4 TRP HH2 H 1 6.683 0.003 . 1 . . . A 556 TRP HH2 . 18490 1 21 . 1 1 4 4 TRP CA C 13 54.260 0.000 . 1 . . . A 556 TRP CA . 18490 1 22 . 1 1 4 4 TRP CB C 13 29.299 0.029 . 1 . . . A 556 TRP CB . 18490 1 23 . 1 1 4 4 TRP CD1 C 13 124.680 0.003 . 1 . . . A 556 TRP CD1 . 18490 1 24 . 1 1 4 4 TRP CZ2 C 13 111.099 0.034 . 1 . . . A 556 TRP CZ2 . 18490 1 25 . 1 1 4 4 TRP CH2 C 13 120.774 0.030 . 1 . . . A 556 TRP CH2 . 18490 1 26 . 1 1 4 4 TRP N N 15 124.579 0.000 . 1 . . . A 556 TRP N . 18490 1 27 . 1 1 4 4 TRP NE1 N 15 129.124 0.008 . 1 . . . A 556 TRP NE1 . 18490 1 28 . 1 1 5 5 LYS H H 1 8.983 0.007 . 1 . . . A 557 LYS H . 18490 1 29 . 1 1 5 5 LYS HA H 1 4.717 0.003 . 1 . . . A 557 LYS HA . 18490 1 30 . 1 1 5 5 LYS CA C 13 50.494 0.000 . 1 . . . A 557 LYS CA . 18490 1 31 . 1 1 5 5 LYS N N 15 120.748 0.000 . 1 . . . A 557 LYS N . 18490 1 32 . 1 1 6 6 PRO HA H 1 3.757 0.005 . 1 . . . A 558 PRO HA . 18490 1 33 . 1 1 6 6 PRO HB2 H 1 2.126 0.000 . 2 . . . A 558 PRO HB2 . 18490 1 34 . 1 1 6 6 PRO HB3 H 1 1.703 0.003 . 2 . . . A 558 PRO HB3 . 18490 1 35 . 1 1 6 6 PRO CA C 13 60.972 0.000 . 1 . . . A 558 PRO CA . 18490 1 36 . 1 1 6 6 PRO CB C 13 28.581 0.015 . 1 . . . A 558 PRO CB . 18490 1 37 . 1 1 7 7 GLY H H 1 9.372 0.006 . 1 . . . A 559 GLY H . 18490 1 38 . 1 1 7 7 GLY HA2 H 1 3.610 0.003 . 2 . . . A 559 GLY HA2 . 18490 1 39 . 1 1 7 7 GLY HA3 H 1 4.290 0.001 . 2 . . . A 559 GLY HA3 . 18490 1 40 . 1 1 7 7 GLY CA C 13 41.873 0.001 . 1 . . . A 559 GLY CA . 18490 1 41 . 1 1 7 7 GLY N N 15 114.722 0.000 . 1 . . . A 559 GLY N . 18490 1 42 . 1 1 8 8 ASP H H 1 7.875 0.001 . 1 . . . A 560 ASP H . 18490 1 43 . 1 1 8 8 ASP HA H 1 4.522 0.000 . 1 . . . A 560 ASP HA . 18490 1 44 . 1 1 8 8 ASP HB2 H 1 2.892 0.001 . 1 . . . A 560 ASP HB2 . 18490 1 45 . 1 1 8 8 ASP HB3 H 1 2.892 0.001 . 1 . . . A 560 ASP HB3 . 18490 1 46 . 1 1 8 8 ASP CA C 13 53.191 0.000 . 1 . . . A 560 ASP CA . 18490 1 47 . 1 1 8 8 ASP CB C 13 39.229 0.000 . 1 . . . A 560 ASP CB . 18490 1 48 . 1 1 8 8 ASP N N 15 121.253 0.000 . 1 . . . A 560 ASP N . 18490 1 49 . 1 1 9 9 GLU H H 1 8.543 0.004 . 1 . . . A 561 GLU H . 18490 1 50 . 1 1 9 9 GLU HA H 1 4.822 0.003 . 1 . . . A 561 GLU HA . 18490 1 51 . 1 1 9 9 GLU HB2 H 1 1.884 0.012 . 1 . . . A 561 GLU HB2 . 18490 1 52 . 1 1 9 9 GLU HB3 H 1 1.884 0.012 . 1 . . . A 561 GLU HB3 . 18490 1 53 . 1 1 9 9 GLU HG2 H 1 2.322 0.004 . 1 . . . A 561 GLU HG2 . 18490 1 54 . 1 1 9 9 GLU HG3 H 1 2.322 0.004 . 1 . . . A 561 GLU HG3 . 18490 1 55 . 1 1 9 9 GLU CA C 13 53.057 0.000 . 1 . . . A 561 GLU CA . 18490 1 56 . 1 1 9 9 GLU CB C 13 28.765 0.017 . 1 . . . A 561 GLU CB . 18490 1 57 . 1 1 9 9 GLU CG C 13 34.661 0.000 . 1 . . . A 561 GLU CG . 18490 1 58 . 1 1 9 9 GLU N N 15 121.105 0.000 . 1 . . . A 561 GLU N . 18490 1 59 . 1 1 10 10 CYS H H 1 8.627 0.000 . 1 . . . A 562 CYS H . 18490 1 60 . 1 1 10 10 CYS HA H 1 4.854 0.002 . 1 . . . A 562 CYS HA . 18490 1 61 . 1 1 10 10 CYS HB2 H 1 2.629 0.007 . 2 . . . A 562 CYS HB2 . 18490 1 62 . 1 1 10 10 CYS HB3 H 1 2.332 0.002 . 2 . . . A 562 CYS HB3 . 18490 1 63 . 1 1 10 10 CYS CA C 13 53.649 0.000 . 1 . . . A 562 CYS CA . 18490 1 64 . 1 1 10 10 CYS CB C 13 29.783 0.067 . 1 . . . A 562 CYS CB . 18490 1 65 . 1 1 10 10 CYS N N 15 115.944 0.000 . 1 . . . A 562 CYS N . 18490 1 66 . 1 1 11 11 PHE H H 1 8.936 0.007 . 1 . . . A 563 PHE H . 18490 1 67 . 1 1 11 11 PHE HA H 1 5.049 0.008 . 1 . . . A 563 PHE HA . 18490 1 68 . 1 1 11 11 PHE HB2 H 1 2.632 0.006 . 2 . . . A 563 PHE HB2 . 18490 1 69 . 1 1 11 11 PHE HB3 H 1 2.473 0.009 . 2 . . . A 563 PHE HB3 . 18490 1 70 . 1 1 11 11 PHE HD1 H 1 6.788 0.002 . 1 . . . A 563 PHE HD1 . 18490 1 71 . 1 1 11 11 PHE HD2 H 1 6.788 0.002 . 1 . . . A 563 PHE HD2 . 18490 1 72 . 1 1 11 11 PHE HE1 H 1 6.788 0.002 . 1 . . . A 563 PHE HE1 . 18490 1 73 . 1 1 11 11 PHE HE2 H 1 6.788 0.002 . 1 . . . A 563 PHE HE2 . 18490 1 74 . 1 1 11 11 PHE CA C 13 55.141 0.000 . 1 . . . A 563 PHE CA . 18490 1 75 . 1 1 11 11 PHE CB C 13 39.077 0.012 . 1 . . . A 563 PHE CB . 18490 1 76 . 1 1 11 11 PHE CD1 C 13 128.329 0.000 . 1 . . . A 563 PHE CD1 . 18490 1 77 . 1 1 11 11 PHE CD2 C 13 128.329 0.000 . 1 . . . A 563 PHE CD2 . 18490 1 78 . 1 1 11 11 PHE CE1 C 13 128.329 0.000 . 1 . . . A 563 PHE CE1 . 18490 1 79 . 1 1 11 11 PHE CE2 C 13 128.329 0.000 . 1 . . . A 563 PHE CE2 . 18490 1 80 . 1 1 11 11 PHE N N 15 116.503 0.000 . 1 . . . A 563 PHE N . 18490 1 81 . 1 1 12 12 ALA H H 1 9.195 0.006 . 1 . . . A 564 ALA H . 18490 1 82 . 1 1 12 12 ALA HA H 1 5.404 0.000 . 1 . . . A 564 ALA HA . 18490 1 83 . 1 1 12 12 ALA HB1 H 1 1.016 0.001 . 1 . . . A 564 ALA HB1 . 18490 1 84 . 1 1 12 12 ALA HB2 H 1 1.016 0.001 . 1 . . . A 564 ALA HB2 . 18490 1 85 . 1 1 12 12 ALA HB3 H 1 1.016 0.001 . 1 . . . A 564 ALA HB3 . 18490 1 86 . 1 1 12 12 ALA CA C 13 47.387 0.000 . 1 . . . A 564 ALA CA . 18490 1 87 . 1 1 12 12 ALA CB C 13 21.089 0.000 . 1 . . . A 564 ALA CB . 18490 1 88 . 1 1 12 12 ALA N N 15 122.486 0.000 . 1 . . . A 564 ALA N . 18490 1 89 . 1 1 13 13 LEU H H 1 7.362 0.006 . 1 . . . A 565 LEU H . 18490 1 90 . 1 1 13 13 LEU HA H 1 3.364 0.001 . 1 . . . A 565 LEU HA . 18490 1 91 . 1 1 13 13 LEU HB2 H 1 1.490 0.005 . 2 . . . A 565 LEU HB2 . 18490 1 92 . 1 1 13 13 LEU HB3 H 1 0.635 0.016 . 2 . . . A 565 LEU HB3 . 18490 1 93 . 1 1 13 13 LEU HG H 1 0.472 0.002 . 1 . . . A 565 LEU HG . 18490 1 94 . 1 1 13 13 LEU HD11 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD11 . 18490 1 95 . 1 1 13 13 LEU HD12 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD12 . 18490 1 96 . 1 1 13 13 LEU HD13 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD13 . 18490 1 97 . 1 1 13 13 LEU HD21 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD21 . 18490 1 98 . 1 1 13 13 LEU HD22 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD22 . 18490 1 99 . 1 1 13 13 LEU HD23 H 1 -0.160 0.001 . 1 . . . A 565 LEU HD23 . 18490 1 100 . 1 1 13 13 LEU CA C 13 52.469 0.010 . 1 . . . A 565 LEU CA . 18490 1 101 . 1 1 13 13 LEU CB C 13 41.189 0.019 . 1 . . . A 565 LEU CB . 18490 1 102 . 1 1 13 13 LEU CG C 13 22.718 0.000 . 1 . . . A 565 LEU CG . 18490 1 103 . 1 1 13 13 LEU CD1 C 13 19.466 0.000 . 1 . . . A 565 LEU CD1 . 18490 1 104 . 1 1 13 13 LEU CD2 C 13 19.466 0.000 . 1 . . . A 565 LEU CD2 . 18490 1 105 . 1 1 13 13 LEU N N 15 123.611 0.000 . 1 . . . A 565 LEU N . 18490 1 106 . 1 1 14 14 TYR H H 1 9.326 0.009 . 1 . . . A 566 TYR H . 18490 1 107 . 1 1 14 14 TYR HA H 1 4.809 0.000 . 1 . . . A 566 TYR HA . 18490 1 108 . 1 1 14 14 TYR HB2 H 1 3.358 0.012 . 2 . . . A 566 TYR HB2 . 18490 1 109 . 1 1 14 14 TYR HB3 H 1 2.383 0.024 . 2 . . . A 566 TYR HB3 . 18490 1 110 . 1 1 14 14 TYR HD1 H 1 6.688 0.004 . 1 . . . A 566 TYR HD1 . 18490 1 111 . 1 1 14 14 TYR HD2 H 1 6.688 0.004 . 1 . . . A 566 TYR HD2 . 18490 1 112 . 1 1 14 14 TYR HE1 H 1 6.212 0.007 . 1 . . . A 566 TYR HE1 . 18490 1 113 . 1 1 14 14 TYR HE2 H 1 6.212 0.007 . 1 . . . A 566 TYR HE2 . 18490 1 114 . 1 1 14 14 TYR CA C 13 52.496 0.005 . 1 . . . A 566 TYR CA . 18490 1 115 . 1 1 14 14 TYR CB C 13 34.849 0.021 . 1 . . . A 566 TYR CB . 18490 1 116 . 1 1 14 14 TYR CD1 C 13 128.754 0.109 . 1 . . . A 566 TYR CD1 . 18490 1 117 . 1 1 14 14 TYR CD2 C 13 128.754 0.109 . 1 . . . A 566 TYR CD2 . 18490 1 118 . 1 1 14 14 TYR CE1 C 13 116.167 0.078 . 1 . . . A 566 TYR CE1 . 18490 1 119 . 1 1 14 14 TYR CE2 C 13 116.167 0.078 . 1 . . . A 566 TYR CE2 . 18490 1 120 . 1 1 14 14 TYR N N 15 131.717 0.000 . 1 . . . A 566 TYR N . 18490 1 121 . 1 1 15 15 TRP H H 1 8.312 0.014 . 1 . . . A 567 TRP H . 18490 1 122 . 1 1 15 15 TRP HA H 1 3.935 0.000 . 1 . . . A 567 TRP HA . 18490 1 123 . 1 1 15 15 TRP HB2 H 1 3.149 0.001 . 2 . . . A 567 TRP HB2 . 18490 1 124 . 1 1 15 15 TRP HB3 H 1 2.950 0.004 . 2 . . . A 567 TRP HB3 . 18490 1 125 . 1 1 15 15 TRP HD1 H 1 7.058 0.020 . 1 . . . A 567 TRP HD1 . 18490 1 126 . 1 1 15 15 TRP HE1 H 1 9.909 0.014 . 1 . . . A 567 TRP HE1 . 18490 1 127 . 1 1 15 15 TRP HE3 H 1 7.311 0.000 . 1 . . . A 567 TRP HE3 . 18490 1 128 . 1 1 15 15 TRP HZ2 H 1 7.322 0.012 . 1 . . . A 567 TRP HZ2 . 18490 1 129 . 1 1 15 15 TRP HZ3 H 1 6.910 0.008 . 1 . . . A 567 TRP HZ3 . 18490 1 130 . 1 1 15 15 TRP HH2 H 1 7.000 0.004 . 1 . . . A 567 TRP HH2 . 18490 1 131 . 1 1 15 15 TRP CA C 13 55.777 0.002 . 1 . . . A 567 TRP CA . 18490 1 132 . 1 1 15 15 TRP CB C 13 25.421 0.043 . 1 . . . A 567 TRP CB . 18490 1 133 . 1 1 15 15 TRP CD1 C 13 124.622 0.000 . 1 . . . A 567 TRP CD1 . 18490 1 134 . 1 1 15 15 TRP CZ2 C 13 112.061 0.001 . 1 . . . A 567 TRP CZ2 . 18490 1 135 . 1 1 15 15 TRP CZ3 C 13 119.306 0.032 . 1 . . . A 567 TRP CZ3 . 18490 1 136 . 1 1 15 15 TRP CH2 C 13 121.975 0.004 . 1 . . . A 567 TRP CH2 . 18490 1 137 . 1 1 15 15 TRP N N 15 128.045 0.023 . 1 . . . A 567 TRP N . 18490 1 138 . 1 1 15 15 TRP NE1 N 15 130.215 0.045 . 1 . . . A 567 TRP NE1 . 18490 1 139 . 1 1 16 16 GLU H H 1 3.785 0.036 . 1 . . . A 568 GLU H . 18490 1 140 . 1 1 16 16 GLU HA H 1 2.739 0.000 . 1 . . . A 568 GLU HA . 18490 1 141 . 1 1 16 16 GLU HB2 H 1 0.853 0.011 . 2 . . . A 568 GLU HB2 . 18490 1 142 . 1 1 16 16 GLU HB3 H 1 -0.305 0.013 . 2 . . . A 568 GLU HB3 . 18490 1 143 . 1 1 16 16 GLU HG2 H 1 2.746 0.007 . 1 . . . A 568 GLU HG2 . 18490 1 144 . 1 1 16 16 GLU HG3 H 1 2.746 0.007 . 1 . . . A 568 GLU HG3 . 18490 1 145 . 1 1 16 16 GLU CA C 13 57.063 0.000 . 1 . . . A 568 GLU CA . 18490 1 146 . 1 1 16 16 GLU CB C 13 26.947 0.009 . 1 . . . A 568 GLU CB . 18490 1 147 . 1 1 16 16 GLU N N 15 116.959 0.076 . 1 . . . A 568 GLU N . 18490 1 148 . 1 1 17 17 ASP H H 1 6.511 0.015 . 1 . . . A 569 ASP H . 18490 1 149 . 1 1 17 17 ASP HA H 1 4.392 0.000 . 1 . . . A 569 ASP HA . 18490 1 150 . 1 1 17 17 ASP HB2 H 1 2.707 0.001 . 2 . . . A 569 ASP HB2 . 18490 1 151 . 1 1 17 17 ASP HB3 H 1 2.178 0.001 . 2 . . . A 569 ASP HB3 . 18490 1 152 . 1 1 17 17 ASP CA C 13 49.150 0.000 . 1 . . . A 569 ASP CA . 18490 1 153 . 1 1 17 17 ASP CB C 13 38.739 0.035 . 1 . . . A 569 ASP CB . 18490 1 154 . 1 1 17 17 ASP N N 15 111.935 0.000 . 1 . . . A 569 ASP N . 18490 1 155 . 1 1 18 18 ASN H H 1 8.091 0.002 . 1 . . . A 570 ASN H . 18490 1 156 . 1 1 18 18 ASN HA H 1 3.902 0.004 . 1 . . . A 570 ASN HA . 18490 1 157 . 1 1 18 18 ASN HB2 H 1 2.901 0.006 . 2 . . . A 570 ASN HB2 . 18490 1 158 . 1 1 18 18 ASN HB3 H 1 2.378 0.004 . 2 . . . A 570 ASN HB3 . 18490 1 159 . 1 1 18 18 ASN CA C 13 52.221 0.057 . 1 . . . A 570 ASN CA . 18490 1 160 . 1 1 18 18 ASN CB C 13 35.296 0.046 . 1 . . . A 570 ASN CB . 18490 1 161 . 1 1 18 18 ASN N N 15 116.485 0.000 . 1 . . . A 570 ASN N . 18490 1 162 . 1 1 19 19 LYS H H 1 7.514 0.008 . 1 . . . A 571 LYS H . 18490 1 163 . 1 1 19 19 LYS HA H 1 4.362 0.008 . 1 . . . A 571 LYS HA . 18490 1 164 . 1 1 19 19 LYS HB2 H 1 1.569 0.009 . 2 . . . A 571 LYS HB2 . 18490 1 165 . 1 1 19 19 LYS HB3 H 1 1.266 0.020 . 2 . . . A 571 LYS HB3 . 18490 1 166 . 1 1 19 19 LYS HG2 H 1 0.964 0.008 . 1 . . . A 571 LYS HG2 . 18490 1 167 . 1 1 19 19 LYS HG3 H 1 0.964 0.008 . 1 . . . A 571 LYS HG3 . 18490 1 168 . 1 1 19 19 LYS HD2 H 1 1.859 0.009 . 1 . . . A 571 LYS HD2 . 18490 1 169 . 1 1 19 19 LYS HD3 H 1 1.859 0.009 . 1 . . . A 571 LYS HD3 . 18490 1 170 . 1 1 19 19 LYS HE2 H 1 2.222 0.002 . 1 . . . A 571 LYS HE2 . 18490 1 171 . 1 1 19 19 LYS HE3 H 1 2.222 0.002 . 1 . . . A 571 LYS HE3 . 18490 1 172 . 1 1 19 19 LYS CA C 13 51.825 0.000 . 1 . . . A 571 LYS CA . 18490 1 173 . 1 1 19 19 LYS CB C 13 32.236 0.086 . 1 . . . A 571 LYS CB . 18490 1 174 . 1 1 19 19 LYS CG C 13 25.126 0.027 . 1 . . . A 571 LYS CG . 18490 1 175 . 1 1 19 19 LYS CD C 13 24.890 0.039 . 1 . . . A 571 LYS CD . 18490 1 176 . 1 1 19 19 LYS CE C 13 39.200 0.028 . 1 . . . A 571 LYS CE . 18490 1 177 . 1 1 19 19 LYS N N 15 116.593 0.000 . 1 . . . A 571 LYS N . 18490 1 178 . 1 1 20 20 PHE H H 1 8.267 0.003 . 1 . . . A 572 PHE H . 18490 1 179 . 1 1 20 20 PHE HA H 1 4.865 0.007 . 1 . . . A 572 PHE HA . 18490 1 180 . 1 1 20 20 PHE HB2 H 1 2.551 0.017 . 2 . . . A 572 PHE HB2 . 18490 1 181 . 1 1 20 20 PHE HB3 H 1 2.288 0.002 . 2 . . . A 572 PHE HB3 . 18490 1 182 . 1 1 20 20 PHE HD1 H 1 6.827 0.009 . 1 . . . A 572 PHE HD1 . 18490 1 183 . 1 1 20 20 PHE HD2 H 1 6.827 0.009 . 1 . . . A 572 PHE HD2 . 18490 1 184 . 1 1 20 20 PHE HE1 H 1 6.827 0.009 . 1 . . . A 572 PHE HE1 . 18490 1 185 . 1 1 20 20 PHE HE2 H 1 6.827 0.009 . 1 . . . A 572 PHE HE2 . 18490 1 186 . 1 1 20 20 PHE CA C 13 55.573 0.000 . 1 . . . A 572 PHE CA . 18490 1 187 . 1 1 20 20 PHE CB C 13 38.524 0.044 . 1 . . . A 572 PHE CB . 18490 1 188 . 1 1 20 20 PHE CD1 C 13 128.708 0.000 . 1 . . . A 572 PHE CD1 . 18490 1 189 . 1 1 20 20 PHE CD2 C 13 128.708 0.000 . 1 . . . A 572 PHE CD2 . 18490 1 190 . 1 1 20 20 PHE CE1 C 13 128.708 0.000 . 1 . . . A 572 PHE CE1 . 18490 1 191 . 1 1 20 20 PHE CE2 C 13 128.708 0.000 . 1 . . . A 572 PHE CE2 . 18490 1 192 . 1 1 20 20 PHE N N 15 118.347 0.000 . 1 . . . A 572 PHE N . 18490 1 193 . 1 1 21 21 TYR H H 1 8.726 0.000 . 1 . . . A 573 TYR H . 18490 1 194 . 1 1 21 21 TYR HA H 1 4.949 0.002 . 1 . . . A 573 TYR HA . 18490 1 195 . 1 1 21 21 TYR HB2 H 1 3.398 0.002 . 2 . . . A 573 TYR HB2 . 18490 1 196 . 1 1 21 21 TYR HB3 H 1 2.805 0.001 . 2 . . . A 573 TYR HB3 . 18490 1 197 . 1 1 21 21 TYR HD1 H 1 7.010 0.004 . 1 . . . A 573 TYR HD1 . 18490 1 198 . 1 1 21 21 TYR HD2 H 1 7.010 0.004 . 1 . . . A 573 TYR HD2 . 18490 1 199 . 1 1 21 21 TYR HE1 H 1 7.092 0.005 . 1 . . . A 573 TYR HE1 . 18490 1 200 . 1 1 21 21 TYR HE2 H 1 7.092 0.005 . 1 . . . A 573 TYR HE2 . 18490 1 201 . 1 1 21 21 TYR CA C 13 54.084 0.000 . 1 . . . A 573 TYR CA . 18490 1 202 . 1 1 21 21 TYR CB C 13 41.199 0.041 . 1 . . . A 573 TYR CB . 18490 1 203 . 1 1 21 21 TYR CD1 C 13 130.616 0.000 . 1 . . . A 573 TYR CD1 . 18490 1 204 . 1 1 21 21 TYR CD2 C 13 130.616 0.000 . 1 . . . A 573 TYR CD2 . 18490 1 205 . 1 1 21 21 TYR CE1 C 13 115.917 0.001 . 1 . . . A 573 TYR CE1 . 18490 1 206 . 1 1 21 21 TYR CE2 C 13 115.917 0.001 . 1 . . . A 573 TYR CE2 . 18490 1 207 . 1 1 21 21 TYR N N 15 117.867 0.000 . 1 . . . A 573 TYR N . 18490 1 208 . 1 1 22 22 ARG H H 1 9.110 0.008 . 1 . . . A 574 ARG H . 18490 1 209 . 1 1 22 22 ARG HA H 1 4.175 0.004 . 1 . . . A 574 ARG HA . 18490 1 210 . 1 1 22 22 ARG HB2 H 1 1.695 0.054 . 1 . . . A 574 ARG HB2 . 18490 1 211 . 1 1 22 22 ARG HB3 H 1 1.695 0.054 . 1 . . . A 574 ARG HB3 . 18490 1 212 . 1 1 22 22 ARG HG2 H 1 1.983 0.011 . 1 . . . A 574 ARG HG2 . 18490 1 213 . 1 1 22 22 ARG HG3 H 1 1.983 0.011 . 1 . . . A 574 ARG HG3 . 18490 1 214 . 1 1 22 22 ARG HD2 H 1 4.006 0.000 . 1 . . . A 574 ARG HD2 . 18490 1 215 . 1 1 22 22 ARG HD3 H 1 4.006 0.000 . 1 . . . A 574 ARG HD3 . 18490 1 216 . 1 1 22 22 ARG CA C 13 54.620 0.017 . 1 . . . A 574 ARG CA . 18490 1 217 . 1 1 22 22 ARG CB C 13 27.772 0.086 . 1 . . . A 574 ARG CB . 18490 1 218 . 1 1 22 22 ARG CG C 13 33.522 0.000 . 1 . . . A 574 ARG CG . 18490 1 219 . 1 1 22 22 ARG N N 15 122.076 0.000 . 1 . . . A 574 ARG N . 18490 1 220 . 1 1 23 23 ALA H H 1 9.307 0.006 . 1 . . . A 575 ALA H . 18490 1 221 . 1 1 23 23 ALA HA H 1 5.014 0.000 . 1 . . . A 575 ALA HA . 18490 1 222 . 1 1 23 23 ALA HB1 H 1 0.549 0.003 . 1 . . . A 575 ALA HB1 . 18490 1 223 . 1 1 23 23 ALA HB2 H 1 0.549 0.003 . 1 . . . A 575 ALA HB2 . 18490 1 224 . 1 1 23 23 ALA HB3 H 1 0.549 0.003 . 1 . . . A 575 ALA HB3 . 18490 1 225 . 1 1 23 23 ALA CA C 13 48.488 0.000 . 1 . . . A 575 ALA CA . 18490 1 226 . 1 1 23 23 ALA CB C 13 20.693 0.000 . 1 . . . A 575 ALA CB . 18490 1 227 . 1 1 23 23 ALA N N 15 127.941 0.000 . 1 . . . A 575 ALA N . 18490 1 228 . 1 1 24 24 GLU H H 1 8.267 0.003 . 1 . . . A 576 GLU H . 18490 1 229 . 1 1 24 24 GLU HA H 1 4.973 0.001 . 1 . . . A 576 GLU HA . 18490 1 230 . 1 1 24 24 GLU HB2 H 1 1.593 0.001 . 1 . . . A 576 GLU HB2 . 18490 1 231 . 1 1 24 24 GLU HB3 H 1 1.593 0.001 . 1 . . . A 576 GLU HB3 . 18490 1 232 . 1 1 24 24 GLU HG2 H 1 1.854 0.003 . 1 . . . A 576 GLU HG2 . 18490 1 233 . 1 1 24 24 GLU HG3 H 1 1.854 0.003 . 1 . . . A 576 GLU HG3 . 18490 1 234 . 1 1 24 24 GLU CA C 13 51.193 0.000 . 1 . . . A 576 GLU CA . 18490 1 235 . 1 1 24 24 GLU CB C 13 30.980 0.013 . 1 . . . A 576 GLU CB . 18490 1 236 . 1 1 24 24 GLU CG C 13 33.882 0.000 . 1 . . . A 576 GLU CG . 18490 1 237 . 1 1 24 24 GLU N N 15 118.347 0.000 . 1 . . . A 576 GLU N . 18490 1 238 . 1 1 25 25 VAL H H 1 8.840 0.003 . 1 . . . A 577 VAL H . 18490 1 239 . 1 1 25 25 VAL HA H 1 3.402 0.003 . 1 . . . A 577 VAL HA . 18490 1 240 . 1 1 25 25 VAL HB H 1 2.114 0.001 . 1 . . . A 577 VAL HB . 18490 1 241 . 1 1 25 25 VAL HG11 H 1 0.480 0.000 . 2 . . . A 577 VAL HG11 . 18490 1 242 . 1 1 25 25 VAL HG12 H 1 0.480 0.000 . 2 . . . A 577 VAL HG12 . 18490 1 243 . 1 1 25 25 VAL HG13 H 1 0.480 0.000 . 2 . . . A 577 VAL HG13 . 18490 1 244 . 1 1 25 25 VAL HG21 H 1 0.376 0.002 . 2 . . . A 577 VAL HG21 . 18490 1 245 . 1 1 25 25 VAL HG22 H 1 0.376 0.002 . 2 . . . A 577 VAL HG22 . 18490 1 246 . 1 1 25 25 VAL HG23 H 1 0.376 0.002 . 2 . . . A 577 VAL HG23 . 18490 1 247 . 1 1 25 25 VAL CA C 13 62.184 0.000 . 1 . . . A 577 VAL CA . 18490 1 248 . 1 1 25 25 VAL CB C 13 28.796 0.000 . 1 . . . A 577 VAL CB . 18490 1 249 . 1 1 25 25 VAL CG1 C 13 19.499 0.000 . 1 . . . A 577 VAL CG1 . 18490 1 250 . 1 1 25 25 VAL CG2 C 13 19.023 0.000 . 1 . . . A 577 VAL CG2 . 18490 1 251 . 1 1 25 25 VAL N N 15 124.034 0.000 . 1 . . . A 577 VAL N . 18490 1 252 . 1 1 26 26 GLU H H 1 9.368 0.006 . 1 . . . A 578 GLU H . 18490 1 253 . 1 1 26 26 GLU HA H 1 4.476 0.000 . 1 . . . A 578 GLU HA . 18490 1 254 . 1 1 26 26 GLU HB2 H 1 1.750 0.021 . 1 . . . A 578 GLU HB2 . 18490 1 255 . 1 1 26 26 GLU HB3 H 1 1.750 0.021 . 1 . . . A 578 GLU HB3 . 18490 1 256 . 1 1 26 26 GLU HG2 H 1 2.085 0.039 . 1 . . . A 578 GLU HG2 . 18490 1 257 . 1 1 26 26 GLU HG3 H 1 2.085 0.039 . 1 . . . A 578 GLU HG3 . 18490 1 258 . 1 1 26 26 GLU CA C 13 54.201 0.000 . 1 . . . A 578 GLU CA . 18490 1 259 . 1 1 26 26 GLU CB C 13 27.969 0.068 . 1 . . . A 578 GLU CB . 18490 1 260 . 1 1 26 26 GLU CG C 13 26.183 0.000 . 1 . . . A 578 GLU CG . 18490 1 261 . 1 1 26 26 GLU N N 15 131.333 0.000 . 1 . . . A 578 GLU N . 18490 1 262 . 1 1 27 27 ALA H H 1 7.681 0.001 . 1 . . . A 579 ALA H . 18490 1 263 . 1 1 27 27 ALA HA H 1 4.314 0.001 . 1 . . . A 579 ALA HA . 18490 1 264 . 1 1 27 27 ALA HB1 H 1 1.152 0.001 . 1 . . . A 579 ALA HB1 . 18490 1 265 . 1 1 27 27 ALA HB2 H 1 1.152 0.001 . 1 . . . A 579 ALA HB2 . 18490 1 266 . 1 1 27 27 ALA HB3 H 1 1.152 0.001 . 1 . . . A 579 ALA HB3 . 18490 1 267 . 1 1 27 27 ALA CA C 13 49.142 0.000 . 1 . . . A 579 ALA CA . 18490 1 268 . 1 1 27 27 ALA CB C 13 19.563 0.000 . 1 . . . A 579 ALA CB . 18490 1 269 . 1 1 27 27 ALA N N 15 117.488 0.000 . 1 . . . A 579 ALA N . 18490 1 270 . 1 1 28 28 LEU H H 1 8.860 0.005 . 1 . . . A 580 LEU H . 18490 1 271 . 1 1 28 28 LEU HA H 1 4.540 0.000 . 1 . . . A 580 LEU HA . 18490 1 272 . 1 1 28 28 LEU HB2 H 1 1.555 0.001 . 1 . . . A 580 LEU HB2 . 18490 1 273 . 1 1 28 28 LEU HB3 H 1 1.555 0.001 . 1 . . . A 580 LEU HB3 . 18490 1 274 . 1 1 28 28 LEU HG H 1 1.538 0.000 . 1 . . . A 580 LEU HG . 18490 1 275 . 1 1 28 28 LEU HD11 H 1 0.751 0.005 . 2 . . . A 580 LEU HD11 . 18490 1 276 . 1 1 28 28 LEU HD12 H 1 0.751 0.005 . 2 . . . A 580 LEU HD12 . 18490 1 277 . 1 1 28 28 LEU HD13 H 1 0.751 0.005 . 2 . . . A 580 LEU HD13 . 18490 1 278 . 1 1 28 28 LEU HD21 H 1 0.734 0.001 . 2 . . . A 580 LEU HD21 . 18490 1 279 . 1 1 28 28 LEU HD22 H 1 0.734 0.001 . 2 . . . A 580 LEU HD22 . 18490 1 280 . 1 1 28 28 LEU HD23 H 1 0.734 0.001 . 2 . . . A 580 LEU HD23 . 18490 1 281 . 1 1 28 28 LEU CA C 13 50.734 0.000 . 1 . . . A 580 LEU CA . 18490 1 282 . 1 1 28 28 LEU CB C 13 39.607 0.002 . 1 . . . A 580 LEU CB . 18490 1 283 . 1 1 28 28 LEU CG C 13 26.451 0.000 . 1 . . . A 580 LEU CG . 18490 1 284 . 1 1 28 28 LEU CD1 C 13 22.819 0.000 . 1 . . . A 580 LEU CD1 . 18490 1 285 . 1 1 28 28 LEU CD2 C 13 22.813 0.000 . 1 . . . A 580 LEU CD2 . 18490 1 286 . 1 1 28 28 LEU N N 15 122.399 0.000 . 1 . . . A 580 LEU N . 18490 1 287 . 1 1 29 29 HIS H H 1 7.867 0.001 . 1 . . . A 581 HIS H . 18490 1 288 . 1 1 29 29 HIS N N 15 123.783 0.000 . 1 . . . A 581 HIS N . 18490 1 289 . 1 1 30 30 SER H H 1 7.731 0.002 . 1 . . . A 582 SER H . 18490 1 290 . 1 1 30 30 SER N N 15 109.799 0.000 . 1 . . . A 582 SER N . 18490 1 291 . 1 1 31 31 SER HA H 1 4.191 0.000 . 1 . . . A 583 SER HA . 18490 1 292 . 1 1 31 31 SER HB2 H 1 3.932 0.003 . 1 . . . A 583 SER HB2 . 18490 1 293 . 1 1 31 31 SER HB3 H 1 3.932 0.003 . 1 . . . A 583 SER HB3 . 18490 1 294 . 1 1 31 31 SER CA C 13 57.135 0.000 . 1 . . . A 583 SER CA . 18490 1 295 . 1 1 31 31 SER CB C 13 61.202 0.000 . 1 . . . A 583 SER CB . 18490 1 296 . 1 1 32 32 GLY H H 1 8.017 0.000 . 1 . . . A 584 GLY H . 18490 1 297 . 1 1 32 32 GLY HA2 H 1 4.114 0.004 . 2 . . . A 584 GLY HA2 . 18490 1 298 . 1 1 32 32 GLY HA3 H 1 3.830 0.005 . 2 . . . A 584 GLY HA3 . 18490 1 299 . 1 1 32 32 GLY CA C 13 43.284 0.027 . 1 . . . A 584 GLY CA . 18490 1 300 . 1 1 32 32 GLY N N 15 108.532 0.000 . 1 . . . A 584 GLY N . 18490 1 301 . 1 1 33 33 MET H H 1 8.057 0.000 . 1 . . . A 585 MET H . 18490 1 302 . 1 1 33 33 MET HA H 1 4.637 0.000 . 1 . . . A 585 MET HA . 18490 1 303 . 1 1 33 33 MET HB2 H 1 1.932 0.024 . 1 . . . A 585 MET HB2 . 18490 1 304 . 1 1 33 33 MET HB3 H 1 1.932 0.024 . 1 . . . A 585 MET HB3 . 18490 1 305 . 1 1 33 33 MET HG2 H 1 2.519 0.004 . 1 . . . A 585 MET HG2 . 18490 1 306 . 1 1 33 33 MET HG3 H 1 2.519 0.004 . 1 . . . A 585 MET HG3 . 18490 1 307 . 1 1 33 33 MET HE1 H 1 1.958 0.001 . 1 . . . A 585 MET HE1 . 18490 1 308 . 1 1 33 33 MET HE2 H 1 1.958 0.001 . 1 . . . A 585 MET HE2 . 18490 1 309 . 1 1 33 33 MET HE3 H 1 1.958 0.001 . 1 . . . A 585 MET HE3 . 18490 1 310 . 1 1 33 33 MET CA C 13 53.230 0.000 . 1 . . . A 585 MET CA . 18490 1 311 . 1 1 33 33 MET CB C 13 31.595 0.045 . 1 . . . A 585 MET CB . 18490 1 312 . 1 1 33 33 MET CG C 13 29.287 0.000 . 1 . . . A 585 MET CG . 18490 1 313 . 1 1 33 33 MET CE C 13 14.020 0.000 . 1 . . . A 585 MET CE . 18490 1 314 . 1 1 33 33 MET N N 15 113.817 0.000 . 1 . . . A 585 MET N . 18490 1 315 . 1 1 34 34 THR H H 1 7.014 0.000 . 1 . . . A 586 THR H . 18490 1 316 . 1 1 34 34 THR HA H 1 3.936 0.000 . 1 . . . A 586 THR HA . 18490 1 317 . 1 1 34 34 THR HB H 1 3.893 0.001 . 1 . . . A 586 THR HB . 18490 1 318 . 1 1 34 34 THR HG21 H 1 0.812 0.001 . 1 . . . A 586 THR HG21 . 18490 1 319 . 1 1 34 34 THR HG22 H 1 0.812 0.001 . 1 . . . A 586 THR HG22 . 18490 1 320 . 1 1 34 34 THR HG23 H 1 0.812 0.001 . 1 . . . A 586 THR HG23 . 18490 1 321 . 1 1 34 34 THR CA C 13 55.762 0.000 . 1 . . . A 586 THR CA . 18490 1 322 . 1 1 34 34 THR CB C 13 70.532 0.000 . 1 . . . A 586 THR CB . 18490 1 323 . 1 1 34 34 THR CG2 C 13 19.437 0.000 . 1 . . . A 586 THR CG2 . 18490 1 324 . 1 1 34 34 THR N N 15 107.993 0.000 . 1 . . . A 586 THR N . 18490 1 325 . 1 1 35 35 ALA H H 1 9.110 0.008 . 1 . . . A 587 ALA H . 18490 1 326 . 1 1 35 35 ALA HA H 1 4.796 0.002 . 1 . . . A 587 ALA HA . 18490 1 327 . 1 1 35 35 ALA HB1 H 1 0.957 0.004 . 1 . . . A 587 ALA HB1 . 18490 1 328 . 1 1 35 35 ALA HB2 H 1 0.957 0.004 . 1 . . . A 587 ALA HB2 . 18490 1 329 . 1 1 35 35 ALA HB3 H 1 0.957 0.004 . 1 . . . A 587 ALA HB3 . 18490 1 330 . 1 1 35 35 ALA CA C 13 47.732 0.000 . 1 . . . A 587 ALA CA . 18490 1 331 . 1 1 35 35 ALA CB C 13 19.913 0.012 . 1 . . . A 587 ALA CB . 18490 1 332 . 1 1 35 35 ALA N N 15 122.076 0.000 . 1 . . . A 587 ALA N . 18490 1 333 . 1 1 36 36 VAL H H 1 8.656 0.009 . 1 . . . A 588 VAL H . 18490 1 334 . 1 1 36 36 VAL HA H 1 4.674 0.001 . 1 . . . A 588 VAL HA . 18490 1 335 . 1 1 36 36 VAL HB H 1 1.684 0.002 . 1 . . . A 588 VAL HB . 18490 1 336 . 1 1 36 36 VAL HG11 H 1 0.791 0.006 . 1 . . . A 588 VAL HG11 . 18490 1 337 . 1 1 36 36 VAL HG12 H 1 0.791 0.006 . 1 . . . A 588 VAL HG12 . 18490 1 338 . 1 1 36 36 VAL HG13 H 1 0.791 0.006 . 1 . . . A 588 VAL HG13 . 18490 1 339 . 1 1 36 36 VAL HG21 H 1 0.792 0.005 . 1 . . . A 588 VAL HG21 . 18490 1 340 . 1 1 36 36 VAL HG22 H 1 0.792 0.005 . 1 . . . A 588 VAL HG22 . 18490 1 341 . 1 1 36 36 VAL HG23 H 1 0.792 0.005 . 1 . . . A 588 VAL HG23 . 18490 1 342 . 1 1 36 36 VAL CA C 13 59.314 0.000 . 1 . . . A 588 VAL CA . 18490 1 343 . 1 1 36 36 VAL CB C 13 29.945 0.001 . 1 . . . A 588 VAL CB . 18490 1 344 . 1 1 36 36 VAL CG1 C 13 18.829 0.000 . 1 . . . A 588 VAL CG1 . 18490 1 345 . 1 1 36 36 VAL CG2 C 13 18.829 0.000 . 1 . . . A 588 VAL CG2 . 18490 1 346 . 1 1 36 36 VAL N N 15 120.263 0.000 . 1 . . . A 588 VAL N . 18490 1 347 . 1 1 37 37 VAL H H 1 9.082 0.007 . 1 . . . A 589 VAL H . 18490 1 348 . 1 1 37 37 VAL HA H 1 4.873 0.000 . 1 . . . A 589 VAL HA . 18490 1 349 . 1 1 37 37 VAL HB H 1 1.229 0.008 . 1 . . . A 589 VAL HB . 18490 1 350 . 1 1 37 37 VAL HG11 H 1 0.261 0.005 . 2 . . . A 589 VAL HG11 . 18490 1 351 . 1 1 37 37 VAL HG12 H 1 0.261 0.005 . 2 . . . A 589 VAL HG12 . 18490 1 352 . 1 1 37 37 VAL HG13 H 1 0.261 0.005 . 2 . . . A 589 VAL HG13 . 18490 1 353 . 1 1 37 37 VAL HG21 H 1 -0.006 0.003 . 2 . . . A 589 VAL HG21 . 18490 1 354 . 1 1 37 37 VAL HG22 H 1 -0.006 0.003 . 2 . . . A 589 VAL HG22 . 18490 1 355 . 1 1 37 37 VAL HG23 H 1 -0.006 0.003 . 2 . . . A 589 VAL HG23 . 18490 1 356 . 1 1 37 37 VAL CA C 13 54.971 0.000 . 1 . . . A 589 VAL CA . 18490 1 357 . 1 1 37 37 VAL CB C 13 31.584 0.017 . 1 . . . A 589 VAL CB . 18490 1 358 . 1 1 37 37 VAL CG1 C 13 18.267 0.004 . 1 . . . A 589 VAL CG1 . 18490 1 359 . 1 1 37 37 VAL CG2 C 13 15.444 0.014 . 1 . . . A 589 VAL CG2 . 18490 1 360 . 1 1 37 37 VAL N N 15 120.768 0.000 . 1 . . . A 589 VAL N . 18490 1 361 . 1 1 38 38 LYS H H 1 8.534 0.013 . 1 . . . A 590 LYS H . 18490 1 362 . 1 1 38 38 LYS HA H 1 4.425 0.004 . 1 . . . A 590 LYS HA . 18490 1 363 . 1 1 38 38 LYS HB2 H 1 1.326 0.030 . 2 . . . A 590 LYS HB2 . 18490 1 364 . 1 1 38 38 LYS HB3 H 1 1.010 0.002 . 2 . . . A 590 LYS HB3 . 18490 1 365 . 1 1 38 38 LYS HG2 H 1 0.128 0.003 . 2 . . . A 590 LYS HG2 . 18490 1 366 . 1 1 38 38 LYS HG3 H 1 0.305 0.002 . 2 . . . A 590 LYS HG3 . 18490 1 367 . 1 1 38 38 LYS HD2 H 1 1.176 0.001 . 2 . . . A 590 LYS HD2 . 18490 1 368 . 1 1 38 38 LYS HD3 H 1 1.272 0.002 . 2 . . . A 590 LYS HD3 . 18490 1 369 . 1 1 38 38 LYS HE2 H 1 2.460 0.001 . 2 . . . A 590 LYS HE2 . 18490 1 370 . 1 1 38 38 LYS HE3 H 1 2.548 0.001 . 2 . . . A 590 LYS HE3 . 18490 1 371 . 1 1 38 38 LYS CA C 13 50.850 0.024 . 1 . . . A 590 LYS CA . 18490 1 372 . 1 1 38 38 LYS CB C 13 32.552 0.021 . 1 . . . A 590 LYS CB . 18490 1 373 . 1 1 38 38 LYS CG C 13 21.487 0.027 . 1 . . . A 590 LYS CG . 18490 1 374 . 1 1 38 38 LYS CD C 13 26.492 0.031 . 1 . . . A 590 LYS CD . 18490 1 375 . 1 1 38 38 LYS CE C 13 39.216 0.065 . 1 . . . A 590 LYS CE . 18490 1 376 . 1 1 38 38 LYS N N 15 121.105 0.000 . 1 . . . A 590 LYS N . 18490 1 377 . 1 1 39 39 PHE H H 1 8.511 0.003 . 1 . . . A 591 PHE H . 18490 1 378 . 1 1 39 39 PHE HA H 1 4.325 0.033 . 1 . . . A 591 PHE HA . 18490 1 379 . 1 1 39 39 PHE HB2 H 1 2.951 0.004 . 1 . . . A 591 PHE HB2 . 18490 1 380 . 1 1 39 39 PHE HB3 H 1 2.951 0.004 . 1 . . . A 591 PHE HB3 . 18490 1 381 . 1 1 39 39 PHE HD1 H 1 7.068 0.002 . 1 . . . A 591 PHE HD1 . 18490 1 382 . 1 1 39 39 PHE HD2 H 1 7.068 0.002 . 1 . . . A 591 PHE HD2 . 18490 1 383 . 1 1 39 39 PHE HE1 H 1 7.072 0.003 . 1 . . . A 591 PHE HE1 . 18490 1 384 . 1 1 39 39 PHE HE2 H 1 7.072 0.003 . 1 . . . A 591 PHE HE2 . 18490 1 385 . 1 1 39 39 PHE CA C 13 57.189 0.043 . 1 . . . A 591 PHE CA . 18490 1 386 . 1 1 39 39 PHE CB C 13 35.700 0.064 . 1 . . . A 591 PHE CB . 18490 1 387 . 1 1 39 39 PHE CD1 C 13 128.849 0.000 . 1 . . . A 591 PHE CD1 . 18490 1 388 . 1 1 39 39 PHE CD2 C 13 128.849 0.000 . 1 . . . A 591 PHE CD2 . 18490 1 389 . 1 1 39 39 PHE CE1 C 13 128.851 0.000 . 1 . . . A 591 PHE CE1 . 18490 1 390 . 1 1 39 39 PHE CE2 C 13 128.851 0.000 . 1 . . . A 591 PHE CE2 . 18490 1 391 . 1 1 39 39 PHE N N 15 126.314 0.000 . 1 . . . A 591 PHE N . 18490 1 392 . 1 1 40 40 ILE H H 1 7.677 0.003 . 1 . . . A 592 ILE H . 18490 1 393 . 1 1 40 40 ILE HA H 1 3.475 0.000 . 1 . . . A 592 ILE HA . 18490 1 394 . 1 1 40 40 ILE HB H 1 1.554 0.001 . 1 . . . A 592 ILE HB . 18490 1 395 . 1 1 40 40 ILE HG12 H 1 0.975 0.000 . 2 . . . A 592 ILE HG12 . 18490 1 396 . 1 1 40 40 ILE HG13 H 1 1.263 0.004 . 2 . . . A 592 ILE HG13 . 18490 1 397 . 1 1 40 40 ILE HG21 H 1 0.695 0.000 . 1 . . . A 592 ILE HG21 . 18490 1 398 . 1 1 40 40 ILE HG22 H 1 0.695 0.000 . 1 . . . A 592 ILE HG22 . 18490 1 399 . 1 1 40 40 ILE HG23 H 1 0.695 0.000 . 1 . . . A 592 ILE HG23 . 18490 1 400 . 1 1 40 40 ILE HD11 H 1 0.592 0.000 . 1 . . . A 592 ILE HD11 . 18490 1 401 . 1 1 40 40 ILE HD12 H 1 0.592 0.000 . 1 . . . A 592 ILE HD12 . 18490 1 402 . 1 1 40 40 ILE HD13 H 1 0.592 0.000 . 1 . . . A 592 ILE HD13 . 18490 1 403 . 1 1 40 40 ILE CA C 13 61.510 0.077 . 1 . . . A 592 ILE CA . 18490 1 404 . 1 1 40 40 ILE CB C 13 35.178 0.003 . 1 . . . A 592 ILE CB . 18490 1 405 . 1 1 40 40 ILE CG1 C 13 25.184 0.022 . 1 . . . A 592 ILE CG1 . 18490 1 406 . 1 1 40 40 ILE CG2 C 13 15.057 0.002 . 1 . . . A 592 ILE CG2 . 18490 1 407 . 1 1 40 40 ILE CD1 C 13 9.672 0.003 . 1 . . . A 592 ILE CD1 . 18490 1 408 . 1 1 40 40 ILE N N 15 124.308 0.000 . 1 . . . A 592 ILE N . 18490 1 409 . 1 1 41 41 ASP H H 1 9.043 0.006 . 1 . . . A 593 ASP H . 18490 1 410 . 1 1 41 41 ASP N N 15 119.217 0.000 . 1 . . . A 593 ASP N . 18490 1 411 . 1 1 42 42 TYR HA H 1 4.683 0.000 . 1 . . . A 594 TYR HA . 18490 1 412 . 1 1 42 42 TYR HD1 H 1 6.677 0.002 . 1 . . . A 594 TYR HD1 . 18490 1 413 . 1 1 42 42 TYR HD2 H 1 6.677 0.002 . 1 . . . A 594 TYR HD2 . 18490 1 414 . 1 1 42 42 TYR HE1 H 1 6.372 0.001 . 1 . . . A 594 TYR HE1 . 18490 1 415 . 1 1 42 42 TYR HE2 H 1 6.372 0.001 . 1 . . . A 594 TYR HE2 . 18490 1 416 . 1 1 42 42 TYR CD1 C 13 129.706 0.074 . 1 . . . A 594 TYR CD1 . 18490 1 417 . 1 1 42 42 TYR CD2 C 13 129.706 0.074 . 1 . . . A 594 TYR CD2 . 18490 1 418 . 1 1 42 42 TYR CE1 C 13 115.447 0.006 . 1 . . . A 594 TYR CE1 . 18490 1 419 . 1 1 42 42 TYR CE2 C 13 115.447 0.006 . 1 . . . A 594 TYR CE2 . 18490 1 420 . 1 1 43 43 GLY H H 1 8.036 0.003 . 1 . . . A 595 GLY H . 18490 1 421 . 1 1 43 43 GLY HA2 H 1 3.952 0.005 . 2 . . . A 595 GLY HA2 . 18490 1 422 . 1 1 43 43 GLY HA3 H 1 3.375 0.004 . 2 . . . A 595 GLY HA3 . 18490 1 423 . 1 1 43 43 GLY CA C 13 43.136 0.022 . 1 . . . A 595 GLY CA . 18490 1 424 . 1 1 43 43 GLY N N 15 106.446 0.000 . 1 . . . A 595 GLY N . 18490 1 425 . 1 1 44 44 ASN H H 1 8.520 0.003 . 1 . . . A 596 ASN H . 18490 1 426 . 1 1 44 44 ASN HA H 1 4.672 0.005 . 1 . . . A 596 ASN HA . 18490 1 427 . 1 1 44 44 ASN HB2 H 1 2.739 0.010 . 1 . . . A 596 ASN HB2 . 18490 1 428 . 1 1 44 44 ASN HB3 H 1 2.739 0.010 . 1 . . . A 596 ASN HB3 . 18490 1 429 . 1 1 44 44 ASN CA C 13 50.263 0.000 . 1 . . . A 596 ASN CA . 18490 1 430 . 1 1 44 44 ASN CB C 13 35.429 0.000 . 1 . . . A 596 ASN CB . 18490 1 431 . 1 1 44 44 ASN N N 15 114.398 0.000 . 1 . . . A 596 ASN N . 18490 1 432 . 1 1 45 45 TYR H H 1 8.650 0.009 . 1 . . . A 597 TYR H . 18490 1 433 . 1 1 45 45 TYR HA H 1 5.584 0.001 . 1 . . . A 597 TYR HA . 18490 1 434 . 1 1 45 45 TYR HB2 H 1 2.699 0.001 . 2 . . . A 597 TYR HB2 . 18490 1 435 . 1 1 45 45 TYR HB3 H 1 2.475 0.001 . 2 . . . A 597 TYR HB3 . 18490 1 436 . 1 1 45 45 TYR HD1 H 1 6.867 0.001 . 1 . . . A 597 TYR HD1 . 18490 1 437 . 1 1 45 45 TYR HD2 H 1 6.867 0.001 . 1 . . . A 597 TYR HD2 . 18490 1 438 . 1 1 45 45 TYR HE1 H 1 6.638 0.003 . 1 . . . A 597 TYR HE1 . 18490 1 439 . 1 1 45 45 TYR HE2 H 1 6.638 0.003 . 1 . . . A 597 TYR HE2 . 18490 1 440 . 1 1 45 45 TYR CA C 13 53.901 0.000 . 1 . . . A 597 TYR CA . 18490 1 441 . 1 1 45 45 TYR CB C 13 37.432 0.089 . 1 . . . A 597 TYR CB . 18490 1 442 . 1 1 45 45 TYR CD1 C 13 130.258 0.015 . 1 . . . A 597 TYR CD1 . 18490 1 443 . 1 1 45 45 TYR CD2 C 13 130.258 0.015 . 1 . . . A 597 TYR CD2 . 18490 1 444 . 1 1 45 45 TYR CE1 C 13 115.229 0.010 . 1 . . . A 597 TYR CE1 . 18490 1 445 . 1 1 45 45 TYR CE2 C 13 115.229 0.010 . 1 . . . A 597 TYR CE2 . 18490 1 446 . 1 1 45 45 TYR N N 15 120.716 0.000 . 1 . . . A 597 TYR N . 18490 1 447 . 1 1 46 46 GLU H H 1 8.822 0.003 . 1 . . . A 598 GLU H . 18490 1 448 . 1 1 46 46 GLU HA H 1 4.868 0.001 . 1 . . . A 598 GLU HA . 18490 1 449 . 1 1 46 46 GLU HB2 H 1 2.388 0.002 . 1 . . . A 598 GLU HB2 . 18490 1 450 . 1 1 46 46 GLU HB3 H 1 2.388 0.002 . 1 . . . A 598 GLU HB3 . 18490 1 451 . 1 1 46 46 GLU HG2 H 1 1.549 0.009 . 1 . . . A 598 GLU HG2 . 18490 1 452 . 1 1 46 46 GLU HG3 H 1 1.549 0.009 . 1 . . . A 598 GLU HG3 . 18490 1 453 . 1 1 46 46 GLU CA C 13 51.210 0.000 . 1 . . . A 598 GLU CA . 18490 1 454 . 1 1 46 46 GLU CB C 13 32.241 0.069 . 1 . . . A 598 GLU CB . 18490 1 455 . 1 1 46 46 GLU CG C 13 32.131 0.000 . 1 . . . A 598 GLU CG . 18490 1 456 . 1 1 46 46 GLU N N 15 118.075 0.000 . 1 . . . A 598 GLU N . 18490 1 457 . 1 1 47 47 GLU H H 1 8.892 0.005 . 1 . . . A 599 GLU H . 18490 1 458 . 1 1 47 47 GLU HA H 1 5.015 0.001 . 1 . . . A 599 GLU HA . 18490 1 459 . 1 1 47 47 GLU HB2 H 1 1.765 0.065 . 1 . . . A 599 GLU HB2 . 18490 1 460 . 1 1 47 47 GLU HB3 H 1 1.765 0.065 . 1 . . . A 599 GLU HB3 . 18490 1 461 . 1 1 47 47 GLU HG2 H 1 1.992 0.000 . 1 . . . A 599 GLU HG2 . 18490 1 462 . 1 1 47 47 GLU HG3 H 1 1.992 0.000 . 1 . . . A 599 GLU HG3 . 18490 1 463 . 1 1 47 47 GLU CA C 13 52.847 0.000 . 1 . . . A 599 GLU CA . 18490 1 464 . 1 1 47 47 GLU CB C 13 27.852 0.061 . 1 . . . A 599 GLU CB . 18490 1 465 . 1 1 47 47 GLU N N 15 122.692 0.000 . 1 . . . A 599 GLU N . 18490 1 466 . 1 1 48 48 VAL H H 1 9.280 0.005 . 1 . . . A 600 VAL H . 18490 1 467 . 1 1 48 48 VAL HA H 1 4.585 0.001 . 1 . . . A 600 VAL HA . 18490 1 468 . 1 1 48 48 VAL HB H 1 1.840 0.000 . 1 . . . A 600 VAL HB . 18490 1 469 . 1 1 48 48 VAL HG11 H 1 0.984 0.002 . 1 . . . A 600 VAL HG11 . 18490 1 470 . 1 1 48 48 VAL HG12 H 1 0.984 0.002 . 1 . . . A 600 VAL HG12 . 18490 1 471 . 1 1 48 48 VAL HG13 H 1 0.984 0.002 . 1 . . . A 600 VAL HG13 . 18490 1 472 . 1 1 48 48 VAL HG21 H 1 0.984 0.002 . 1 . . . A 600 VAL HG21 . 18490 1 473 . 1 1 48 48 VAL HG22 H 1 0.984 0.002 . 1 . . . A 600 VAL HG22 . 18490 1 474 . 1 1 48 48 VAL HG23 H 1 0.984 0.002 . 1 . . . A 600 VAL HG23 . 18490 1 475 . 1 1 48 48 VAL CA C 13 56.932 0.000 . 1 . . . A 600 VAL CA . 18490 1 476 . 1 1 48 48 VAL CB C 13 33.645 0.055 . 1 . . . A 600 VAL CB . 18490 1 477 . 1 1 48 48 VAL CG1 C 13 19.821 0.000 . 1 . . . A 600 VAL CG1 . 18490 1 478 . 1 1 48 48 VAL CG2 C 13 19.821 0.000 . 1 . . . A 600 VAL CG2 . 18490 1 479 . 1 1 48 48 VAL N N 15 125.296 0.000 . 1 . . . A 600 VAL N . 18490 1 480 . 1 1 49 49 LEU H H 1 8.628 0.001 . 1 . . . A 601 LEU H . 18490 1 481 . 1 1 49 49 LEU HA H 1 4.349 0.002 . 1 . . . A 601 LEU HA . 18490 1 482 . 1 1 49 49 LEU HB2 H 1 1.553 0.002 . 1 . . . A 601 LEU HB2 . 18490 1 483 . 1 1 49 49 LEU HB3 H 1 1.553 0.002 . 1 . . . A 601 LEU HB3 . 18490 1 484 . 1 1 49 49 LEU HG H 1 1.538 0.000 . 1 . . . A 601 LEU HG . 18490 1 485 . 1 1 49 49 LEU HD11 H 1 0.736 0.002 . 1 . . . A 601 LEU HD11 . 18490 1 486 . 1 1 49 49 LEU HD12 H 1 0.736 0.002 . 1 . . . A 601 LEU HD12 . 18490 1 487 . 1 1 49 49 LEU HD13 H 1 0.736 0.002 . 1 . . . A 601 LEU HD13 . 18490 1 488 . 1 1 49 49 LEU HD21 H 1 0.736 0.002 . 1 . . . A 601 LEU HD21 . 18490 1 489 . 1 1 49 49 LEU HD22 H 1 0.736 0.002 . 1 . . . A 601 LEU HD22 . 18490 1 490 . 1 1 49 49 LEU HD23 H 1 0.736 0.002 . 1 . . . A 601 LEU HD23 . 18490 1 491 . 1 1 49 49 LEU CA C 13 52.625 0.000 . 1 . . . A 601 LEU CA . 18490 1 492 . 1 1 49 49 LEU CB C 13 39.834 0.021 . 1 . . . A 601 LEU CB . 18490 1 493 . 1 1 49 49 LEU CG C 13 26.451 0.000 . 1 . . . A 601 LEU CG . 18490 1 494 . 1 1 49 49 LEU CD1 C 13 22.813 0.000 . 1 . . . A 601 LEU CD1 . 18490 1 495 . 1 1 49 49 LEU CD2 C 13 22.813 0.000 . 1 . . . A 601 LEU CD2 . 18490 1 496 . 1 1 49 49 LEU N N 15 123.816 0.000 . 1 . . . A 601 LEU N . 18490 1 497 . 1 1 50 50 LEU H H 1 8.183 0.000 . 1 . . . A 602 LEU H . 18490 1 498 . 1 1 50 50 LEU HA H 1 3.729 0.001 . 1 . . . A 602 LEU HA . 18490 1 499 . 1 1 50 50 LEU HB2 H 1 1.523 0.002 . 1 . . . A 602 LEU HB2 . 18490 1 500 . 1 1 50 50 LEU HB3 H 1 1.523 0.002 . 1 . . . A 602 LEU HB3 . 18490 1 501 . 1 1 50 50 LEU HG H 1 1.276 0.002 . 1 . . . A 602 LEU HG . 18490 1 502 . 1 1 50 50 LEU HD11 H 1 0.669 0.005 . 1 . . . A 602 LEU HD11 . 18490 1 503 . 1 1 50 50 LEU HD12 H 1 0.669 0.005 . 1 . . . A 602 LEU HD12 . 18490 1 504 . 1 1 50 50 LEU HD13 H 1 0.669 0.005 . 1 . . . A 602 LEU HD13 . 18490 1 505 . 1 1 50 50 LEU HD21 H 1 0.669 0.005 . 1 . . . A 602 LEU HD21 . 18490 1 506 . 1 1 50 50 LEU HD22 H 1 0.669 0.005 . 1 . . . A 602 LEU HD22 . 18490 1 507 . 1 1 50 50 LEU HD23 H 1 0.669 0.005 . 1 . . . A 602 LEU HD23 . 18490 1 508 . 1 1 50 50 LEU CA C 13 55.206 0.000 . 1 . . . A 602 LEU CA . 18490 1 509 . 1 1 50 50 LEU CB C 13 38.582 0.004 . 1 . . . A 602 LEU CB . 18490 1 510 . 1 1 50 50 LEU CG C 13 26.053 0.019 . 1 . . . A 602 LEU CG . 18490 1 511 . 1 1 50 50 LEU CD1 C 13 21.431 0.010 . 1 . . . A 602 LEU CD1 . 18490 1 512 . 1 1 50 50 LEU CD2 C 13 21.431 0.010 . 1 . . . A 602 LEU CD2 . 18490 1 513 . 1 1 50 50 LEU N N 15 123.131 0.000 . 1 . . . A 602 LEU N . 18490 1 514 . 1 1 51 51 SER H H 1 7.731 0.002 . 1 . . . A 603 SER H . 18490 1 515 . 1 1 51 51 SER HA H 1 4.228 0.002 . 1 . . . A 603 SER HA . 18490 1 516 . 1 1 51 51 SER HB2 H 1 3.974 0.003 . 2 . . . A 603 SER HB2 . 18490 1 517 . 1 1 51 51 SER HB3 H 1 3.703 0.001 . 2 . . . A 603 SER HB3 . 18490 1 518 . 1 1 51 51 SER CA C 13 57.025 0.000 . 1 . . . A 603 SER CA . 18490 1 519 . 1 1 51 51 SER CB C 13 59.696 0.043 . 1 . . . A 603 SER CB . 18490 1 520 . 1 1 51 51 SER N N 15 109.799 0.000 . 1 . . . A 603 SER N . 18490 1 521 . 1 1 52 52 ASN H H 1 7.952 0.001 . 1 . . . A 604 ASN H . 18490 1 522 . 1 1 52 52 ASN HA H 1 5.134 0.001 . 1 . . . A 604 ASN HA . 18490 1 523 . 1 1 52 52 ASN HB2 H 1 3.220 0.001 . 2 . . . A 604 ASN HB2 . 18490 1 524 . 1 1 52 52 ASN HB3 H 1 2.750 0.004 . 2 . . . A 604 ASN HB3 . 18490 1 525 . 1 1 52 52 ASN CA C 13 49.901 0.000 . 1 . . . A 604 ASN CA . 18490 1 526 . 1 1 52 52 ASN CB C 13 36.854 0.073 . 1 . . . A 604 ASN CB . 18490 1 527 . 1 1 52 52 ASN N N 15 120.726 0.000 . 1 . . . A 604 ASN N . 18490 1 528 . 1 1 53 53 ILE H H 1 7.162 0.001 . 1 . . . A 605 ILE H . 18490 1 529 . 1 1 53 53 ILE HA H 1 5.011 0.001 . 1 . . . A 605 ILE HA . 18490 1 530 . 1 1 53 53 ILE HB H 1 1.305 0.000 . 1 . . . A 605 ILE HB . 18490 1 531 . 1 1 53 53 ILE HG12 H 1 1.171 0.001 . 1 . . . A 605 ILE HG12 . 18490 1 532 . 1 1 53 53 ILE HG13 H 1 1.171 0.001 . 1 . . . A 605 ILE HG13 . 18490 1 533 . 1 1 53 53 ILE HG21 H 1 -0.001 0.006 . 1 . . . A 605 ILE HG21 . 18490 1 534 . 1 1 53 53 ILE HG22 H 1 -0.001 0.006 . 1 . . . A 605 ILE HG22 . 18490 1 535 . 1 1 53 53 ILE HG23 H 1 -0.001 0.006 . 1 . . . A 605 ILE HG23 . 18490 1 536 . 1 1 53 53 ILE HD11 H 1 -0.418 0.001 . 1 . . . A 605 ILE HD11 . 18490 1 537 . 1 1 53 53 ILE HD12 H 1 -0.418 0.001 . 1 . . . A 605 ILE HD12 . 18490 1 538 . 1 1 53 53 ILE HD13 H 1 -0.418 0.001 . 1 . . . A 605 ILE HD13 . 18490 1 539 . 1 1 53 53 ILE CA C 13 57.761 0.000 . 1 . . . A 605 ILE CA . 18490 1 540 . 1 1 53 53 ILE CB C 13 37.464 0.000 . 1 . . . A 605 ILE CB . 18490 1 541 . 1 1 53 53 ILE CG1 C 13 24.181 0.000 . 1 . . . A 605 ILE CG1 . 18490 1 542 . 1 1 53 53 ILE CG2 C 13 15.417 0.000 . 1 . . . A 605 ILE CG2 . 18490 1 543 . 1 1 53 53 ILE CD1 C 13 9.974 0.000 . 1 . . . A 605 ILE CD1 . 18490 1 544 . 1 1 53 53 ILE N N 15 115.439 0.000 . 1 . . . A 605 ILE N . 18490 1 545 . 1 1 54 54 LYS H H 1 9.245 0.005 . 1 . . . A 606 LYS H . 18490 1 546 . 1 1 54 54 LYS N N 15 122.864 0.000 . 1 . . . A 606 LYS N . 18490 1 547 . 1 1 55 55 PRO HA H 1 4.870 0.001 . 1 . . . A 607 PRO HA . 18490 1 548 . 1 1 55 55 PRO HB2 H 1 2.232 0.001 . 2 . . . A 607 PRO HB2 . 18490 1 549 . 1 1 55 55 PRO HB3 H 1 1.782 0.001 . 2 . . . A 607 PRO HB3 . 18490 1 550 . 1 1 55 55 PRO CA C 13 59.942 0.000 . 1 . . . A 607 PRO CA . 18490 1 551 . 1 1 55 55 PRO CB C 13 29.980 0.017 . 1 . . . A 607 PRO CB . 18490 1 552 . 1 1 56 56 ILE H H 1 8.363 0.005 . 1 . . . A 608 ILE H . 18490 1 553 . 1 1 56 56 ILE HA H 1 3.910 0.001 . 1 . . . A 608 ILE HA . 18490 1 554 . 1 1 56 56 ILE HB H 1 1.626 0.001 . 1 . . . A 608 ILE HB . 18490 1 555 . 1 1 56 56 ILE HG12 H 1 1.109 0.007 . 1 . . . A 608 ILE HG12 . 18490 1 556 . 1 1 56 56 ILE HG13 H 1 1.109 0.007 . 1 . . . A 608 ILE HG13 . 18490 1 557 . 1 1 56 56 ILE HG21 H 1 0.612 0.001 . 1 . . . A 608 ILE HG21 . 18490 1 558 . 1 1 56 56 ILE HG22 H 1 0.612 0.001 . 1 . . . A 608 ILE HG22 . 18490 1 559 . 1 1 56 56 ILE HG23 H 1 0.612 0.001 . 1 . . . A 608 ILE HG23 . 18490 1 560 . 1 1 56 56 ILE HD11 H 1 0.338 0.001 . 1 . . . A 608 ILE HD11 . 18490 1 561 . 1 1 56 56 ILE HD12 H 1 0.338 0.001 . 1 . . . A 608 ILE HD12 . 18490 1 562 . 1 1 56 56 ILE HD13 H 1 0.338 0.001 . 1 . . . A 608 ILE HD13 . 18490 1 563 . 1 1 56 56 ILE CA C 13 58.905 0.000 . 1 . . . A 608 ILE CA . 18490 1 564 . 1 1 56 56 ILE CB C 13 34.964 0.000 . 1 . . . A 608 ILE CB . 18490 1 565 . 1 1 56 56 ILE CG1 C 13 24.697 0.000 . 1 . . . A 608 ILE CG1 . 18490 1 566 . 1 1 56 56 ILE CG2 C 13 14.807 0.000 . 1 . . . A 608 ILE CG2 . 18490 1 567 . 1 1 56 56 ILE CD1 C 13 9.780 0.000 . 1 . . . A 608 ILE CD1 . 18490 1 568 . 1 1 56 56 ILE N N 15 118.715 0.000 . 1 . . . A 608 ILE N . 18490 1 569 . 1 1 57 57 LEU H H 1 8.034 0.000 . 1 . . . A 609 LEU H . 18490 1 570 . 1 1 57 57 LEU HA H 1 4.251 0.001 . 1 . . . A 609 LEU HA . 18490 1 571 . 1 1 57 57 LEU HB2 H 1 1.318 0.006 . 1 . . . A 609 LEU HB2 . 18490 1 572 . 1 1 57 57 LEU HB3 H 1 1.318 0.006 . 1 . . . A 609 LEU HB3 . 18490 1 573 . 1 1 57 57 LEU CA C 13 52.007 0.025 . 1 . . . A 609 LEU CA . 18490 1 574 . 1 1 57 57 LEU CB C 13 39.827 0.000 . 1 . . . A 609 LEU CB . 18490 1 575 . 1 1 57 57 LEU N N 15 124.451 0.000 . 1 . . . A 609 LEU N . 18490 1 stop_ save_