data_18520 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18520 _Entry.Title ; Chemical shift assignments of a S72-S107 peptide of 18.5kDa murine myelin basic protein (MBP) in association with dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-13 _Entry.Accession_date 2012-06-13 _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 Mumdooh Ahmed . 'A. M.' . 18520 2 Miguel 'De Avila' . . . 18520 3 Eugenia Polverini . . . 18520 4 Kyrylo Bessonov . . . 18520 5 Vladimir Bamm . V. . 18520 6 George Harauz . . . 18520 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' . 18520 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'dodecylphosphocholine micelles' . 18520 'intrinsically disordered proteins' . 18520 'myelin basic protein' . 18520 'myelin membrane' . 18520 'NMR spectroscopy' . 18520 peptide . 18520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 141 18520 '15N chemical shifts' 36 18520 '1H chemical shifts' 189 18520 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 . . 2013-02-20 2012-06-13 update BMRB 'update entry citation' 18520 1 . . 2012-09-17 2012-06-13 original author 'original release' 18520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15131 'intrinsically disordered protein under physiological conditions' 18520 BMRB 6100 'murine myelin basic protein (MBP) apo form' 18520 BMRB 6857 'immunodominant epitope of myelin basic protein (MBP)' 18520 BMRB 7358 'golli myelin basic protein (MBP) isoform BG21' 18520 PDB 2LUG 'BMRB Entry Tracking System' 18520 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18520 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22947219 _Citation.Full_citation . _Citation.Title 'Solution Nuclear Magnetic Resonance Structure and Molecular Dynamics Simulations of a Murine 18.5 kDa Myelin Basic Protein Segment (S72-S107) in Association with Dodecylphosphocholine Micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 38 _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 7475 _Citation.Page_last 7487 _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 Mumdooh Ahmed . A.M. . 18520 1 2 Miguel 'De Avila' . . . 18520 1 3 Eugenia Polverini . . . 18520 1 4 Kyrylo Bessonov . . . 18520 1 5 Vladimir Bamm . V. . 18520 1 6 George Harauz . . . 18520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18520 _Assembly.ID 1 _Assembly.Name 'S72-S107 peptide of 18.5kDa murine MBP' _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 'S72-S107 peptide of 18.5kDa murine MBP' 1 $murine_MBP A . yes native no no . . . 18520 1 2 'dodecyl 2-(trimethylammonio)ethyl phosphate' 2 $entity_DPV A . yes native no no . . . 18520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_murine_MBP _Entity.Sf_category entity _Entity.Sf_framecode murine_MBP _Entity.Entry_ID 18520 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S72-S107 peptide of 18.5kDa murine MBP' _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 ; SQHGRTQDENPVVHFFKNIV TPRTPPPSQGKGRGLS ; _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 36 _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 3977.468 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15131 . MBP . . . . . 100.00 176 100.00 100.00 6.92e-16 . . . . 18520 1 2 no BMRB 19186 . S72-S107 . . . . . 100.00 36 100.00 100.00 2.54e-16 . . . . 18520 1 3 no PDB 1FV1 . "Structural Basis For The Binding Of An Immunodominant Peptide From Myelin Basic Protein In Different Registers By Two Hla-Dr2 A" . . . . . 55.56 20 100.00 100.00 5.88e-04 . . . . 18520 1 4 no PDB 2LUG . "Solution Nmr Structure Of A S72-s107 Peptide Of 18.5kda Murine Myelin Basic Protein (mbp) In Association With Dodecylphosphocho" . . . . . 100.00 36 100.00 100.00 2.54e-16 . . . . 18520 1 5 no DBJ BAB23830 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 3.83e-16 . . . . 18520 1 6 no DBJ BAC37705 . "unnamed protein product [Mus musculus]" . . . . . 100.00 154 100.00 100.00 7.68e-16 . . . . 18520 1 7 no DBJ BAE28256 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 3.83e-16 . . . . 18520 1 8 no DBJ BAE87162 . "unnamed protein product [Macaca fascicularis]" . . . . . 83.33 160 100.00 100.00 4.54e-12 . . . . 18520 1 9 no DBJ BAE87443 . "unnamed protein product [Macaca fascicularis]" . . . . . 94.44 140 100.00 100.00 1.30e-14 . . . . 18520 1 10 no EMBL CAA10804 . "myelin basic protein [Rattus norvegicus]" . . . . . 88.89 128 100.00 100.00 4.57e-13 . . . . 18520 1 11 no EMBL CAA10805 . "myelin basic protein [Rattus norvegicus]" . . . . . 88.89 154 100.00 100.00 7.54e-13 . . . . 18520 1 12 no EMBL CAA10806 . "myelin basic protein [Rattus norvegicus]" . . . . . 88.89 169 100.00 100.00 4.45e-13 . . . . 18520 1 13 no EMBL CAA10807 . "myelin basic protein [Rattus norvegicus]" . . . . . 88.89 195 100.00 100.00 6.79e-13 . . . . 18520 1 14 no EMBL CAA35179 . "myelin basic protein [Homo sapiens]" . . . . . 94.44 197 100.00 100.00 2.27e-14 . . . . 18520 1 15 no GB AAA37720 . "alternate [Mus musculus]" . . . . . 88.89 250 100.00 100.00 2.86e-13 . . . . 18520 1 16 no GB AAA39496 . "18.5 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 169 100.00 100.00 4.59e-16 . . . . 18520 1 17 no GB AAA39497 . "14 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 128 100.00 100.00 3.83e-16 . . . . 18520 1 18 no GB AAA39499 . "14 kd myelin basic protein [Mus musculus]" . . . . . 100.00 128 100.00 100.00 3.83e-16 . . . . 18520 1 19 no GB AAA39500 . "17 kd myelin basic protein [Mus musculus]" . . . . . 100.00 154 100.00 100.00 7.68e-16 . . . . 18520 1 20 no REF NP_001020252 . "myelin basic protein isoform 1 [Homo sapiens]" . . . . . 94.44 197 100.00 100.00 2.27e-14 . . . . 18520 1 21 no REF NP_001020261 . "myelin basic protein isoform 3 [Homo sapiens]" . . . . . 94.44 171 100.00 100.00 1.20e-14 . . . . 18520 1 22 no REF NP_001020263 . "myelin basic protein isoform 4 [Homo sapiens]" . . . . . 83.33 160 100.00 100.00 5.03e-12 . . . . 18520 1 23 no REF NP_001020272 . "Golli-MBP isoform 1 [Homo sapiens]" . . . . . 94.44 304 100.00 100.00 1.06e-14 . . . . 18520 1 24 no REF NP_001020422 . "myelin basic protein isoform 1 [Mus musculus]" . . . . . 100.00 195 100.00 100.00 8.54e-16 . . . . 18520 1 25 no SP P02686 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein; AltName: Full=Myelin membrane encephalitogenic " . . . . . 94.44 304 100.00 100.00 1.06e-14 . . . . 18520 1 26 no SP P02688 . "RecName: Full=Myelin basic protein; Short=MBP" . . . . . 88.89 195 100.00 100.00 6.59e-13 . . . . 18520 1 27 no SP P04370 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein" . . . . . 88.89 250 100.00 100.00 2.86e-13 . . . . 18520 1 28 no SP P06906 . "RecName: Full=Myelin basic protein; Short=MBP" . . . . . 88.89 171 100.00 100.00 5.24e-13 . . . . 18520 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 . SER . 18520 1 2 . GLN . 18520 1 3 . HIS . 18520 1 4 . GLY . 18520 1 5 . ARG . 18520 1 6 . THR . 18520 1 7 . GLN . 18520 1 8 . ASP . 18520 1 9 . GLU . 18520 1 10 . ASN . 18520 1 11 . PRO . 18520 1 12 . VAL . 18520 1 13 . VAL . 18520 1 14 . HIS . 18520 1 15 . PHE . 18520 1 16 . PHE . 18520 1 17 . LYS . 18520 1 18 . ASN . 18520 1 19 . ILE . 18520 1 20 . VAL . 18520 1 21 . THR . 18520 1 22 . PRO . 18520 1 23 . ARG . 18520 1 24 . THR . 18520 1 25 . PRO . 18520 1 26 . PRO . 18520 1 27 . PRO . 18520 1 28 . SER . 18520 1 29 . GLN . 18520 1 30 . GLY . 18520 1 31 . LYS . 18520 1 32 . GLY . 18520 1 33 . ARG . 18520 1 34 . GLY . 18520 1 35 . LEU . 18520 1 36 . SER . 18520 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 . SER 1 1 18520 1 . GLN 2 2 18520 1 . HIS 3 3 18520 1 . GLY 4 4 18520 1 . ARG 5 5 18520 1 . THR 6 6 18520 1 . GLN 7 7 18520 1 . ASP 8 8 18520 1 . GLU 9 9 18520 1 . ASN 10 10 18520 1 . PRO 11 11 18520 1 . VAL 12 12 18520 1 . VAL 13 13 18520 1 . HIS 14 14 18520 1 . PHE 15 15 18520 1 . PHE 16 16 18520 1 . LYS 17 17 18520 1 . ASN 18 18 18520 1 . ILE 19 19 18520 1 . VAL 20 20 18520 1 . THR 21 21 18520 1 . PRO 22 22 18520 1 . ARG 23 23 18520 1 . THR 24 24 18520 1 . PRO 25 25 18520 1 . PRO 26 26 18520 1 . PRO 27 27 18520 1 . SER 28 28 18520 1 . GLN 29 29 18520 1 . GLY 30 30 18520 1 . LYS 31 31 18520 1 . GLY 32 32 18520 1 . ARG 33 33 18520 1 . GLY 34 34 18520 1 . LEU 35 35 18520 1 . SER 36 36 18520 1 stop_ save_ save_entity_DPV _Entity.Sf_category entity _Entity.Sf_framecode entity_DPV _Entity.Entry_ID 18520 _Entity.ID 2 _Entity.BMRB_code DPV _Entity.Name 'dodecyl 2-(trimethylammonio)ethyl phosphate' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 DPV _Entity.Nonpolymer_comp_label $chem_comp_DPV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 351.462 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dodecyl 2-(trimethylammonio)ethyl phosphate' BMRB 18520 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'dodecyl 2-(trimethylammonio)ethyl phosphate' BMRB 18520 2 DPV 'Three letter code' 18520 2 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 1 DPV $chem_comp_DPV 18520 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 DPV C1 18520 2 2 1 DPV C15 18520 2 3 1 DPV C16 18520 2 4 1 DPV C17 18520 2 5 1 DPV C18 18520 2 6 1 DPV C19 18520 2 7 1 DPV C2 18520 2 8 1 DPV C20 18520 2 9 1 DPV C21 18520 2 10 1 DPV C22 18520 2 11 1 DPV C23 18520 2 12 1 DPV C3 18520 2 13 1 DPV C4 18520 2 14 1 DPV C5 18520 2 15 1 DPV C6 18520 2 16 1 DPV C7 18520 2 17 1 DPV C8 18520 2 18 1 DPV H1 18520 2 19 1 DPV H15 18520 2 20 1 DPV H15A 18520 2 21 1 DPV H16 18520 2 22 1 DPV H16A 18520 2 23 1 DPV H17 18520 2 24 1 DPV H17A 18520 2 25 1 DPV H18 18520 2 26 1 DPV H18A 18520 2 27 1 DPV H19 18520 2 28 1 DPV H19A 18520 2 29 1 DPV H1A 18520 2 30 1 DPV H2 18520 2 31 1 DPV H20 18520 2 32 1 DPV H20A 18520 2 33 1 DPV H21 18520 2 34 1 DPV H21A 18520 2 35 1 DPV H22 18520 2 36 1 DPV H22A 18520 2 37 1 DPV H23 18520 2 38 1 DPV H23A 18520 2 39 1 DPV H23B 18520 2 40 1 DPV H2A 18520 2 41 1 DPV H3 18520 2 42 1 DPV H3A 18520 2 43 1 DPV H4 18520 2 44 1 DPV H4A 18520 2 45 1 DPV H5 18520 2 46 1 DPV H5A 18520 2 47 1 DPV H6 18520 2 48 1 DPV H6A 18520 2 49 1 DPV H6B 18520 2 50 1 DPV H7 18520 2 51 1 DPV H7A 18520 2 52 1 DPV H7B 18520 2 53 1 DPV H8 18520 2 54 1 DPV H8A 18520 2 55 1 DPV H8B 18520 2 56 1 DPV N 18520 2 57 1 DPV O1P 18520 2 58 1 DPV O2P 18520 2 59 1 DPV O3P 18520 2 60 1 DPV O4P 18520 2 61 1 DPV P 18520 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 18520 _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 $murine_MBP . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 18520 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 18520 _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 $murine_MBP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET-SUMO vector' . . . . . . 18520 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPV _Chem_comp.Entry_ID 18520 _Chem_comp.ID DPV _Chem_comp.Provenance PDB _Chem_comp.Name 'dodecyl 2-(trimethylammonio)ethyl phosphate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DPV _Chem_comp.PDB_code DPV _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 . _Chem_comp.Three_letter_code DPV _Chem_comp.Number_atoms_all 61 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3 _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 dodecylphosphocholine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H38 N O4 P' _Chem_comp.Formula_weight 351.462 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3KYQ _Chem_comp.Processing_site PDBJ _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 CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES CACTVS 3.352 18520 DPV CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES_CANONICAL CACTVS 3.352 18520 DPV CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18520 DPV CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C SMILES 'OpenEye OEToolkits' 1.7.0 18520 DPV InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3 InChI InChI 1.03 18520 DPV QBHFVMDLPTZDOI-UHFFFAOYSA-N InChIKey InChI 1.03 18520 DPV 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 'dodecyl 2-(trimethylazaniumyl)ethyl phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 18520 DPV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 1 . . . 1 no no . . . . 6.472 . 12.072 . 12.075 . -7.146 1.645 -0.061 1 . 18520 DPV P P P P . P . . N 0 . . . 1 no no . . . . 5.403 . 16.262 . 9.716 . -3.773 -1.209 -0.021 2 . 18520 DPV C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 4.588 . 18.067 . 11.520 . -1.103 -1.147 -0.093 3 . 18520 DPV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.423 . 19.063 . 11.448 . 0.051 -0.169 0.140 4 . 18520 DPV C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 2.162 . 18.477 . 12.092 . 1.382 -0.883 -0.102 5 . 18520 DPV C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 5.772 . 14.429 . 11.604 . -6.317 -0.587 0.512 6 . 18520 DPV C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 6.812 . 13.322 . 11.361 . -7.156 0.605 0.976 7 . 18520 DPV C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 6.125 . 12.338 . 13.479 . -7.589 1.068 -1.337 8 . 18520 DPV C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 7.642 . 11.181 . 12.053 . -8.054 2.733 0.327 9 . 18520 DPV C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 5.352 . 11.378 . 11.412 . -5.783 2.175 -0.211 10 . 18520 DPV C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 1.361 . 17.659 . 11.077 . 2.535 0.094 0.131 11 . 18520 DPV C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 0.020 . 17.225 . 11.656 . 3.866 -0.620 -0.112 12 . 18520 DPV C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -0.350 . 15.837 . 11.146 . 5.020 0.358 0.121 13 . 18520 DPV C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -1.609 . 15.329 . 11.844 . 6.351 -0.356 -0.121 14 . 18520 DPV C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -2.317 . 14.288 . 10.973 . 7.504 0.622 0.112 15 . 18520 DPV O1P O1P O1P O1P . O . . N -1 . . . 1 no no . . . . 4.129 . 15.498 . 9.524 . -3.988 -1.612 -1.497 16 . 18520 DPV C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -3.552 . 13.746 . 11.689 . 8.835 -0.093 -0.131 17 . 18520 DPV C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -4.173 . 12.592 . 10.908 . 9.989 0.885 0.102 18 . 18520 DPV C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -5.309 . 13.092 . 10.019 . 11.320 0.171 -0.140 19 . 18520 DPV C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -5.434 . 12.218 . 8.775 . 12.473 1.149 0.093 20 . 18520 DPV O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 6.387 . 16.342 . 8.597 . -3.806 -2.472 0.868 21 . 18520 DPV O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 5.043 . 17.789 . 10.176 . -2.346 -0.480 0.134 22 . 18520 DPV O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 6.196 . 15.659 . 11.005 . -4.943 -0.201 0.435 23 . 18520 DPV H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 5.411 . 18.499 . 12.109 . -1.068 -1.512 -1.120 24 . 18520 DPV H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 4.251 . 17.135 . 11.998 . -1.011 -1.988 0.595 25 . 18520 DPV H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.704 . 19.982 . 11.983 . -0.041 0.672 -0.547 26 . 18520 DPV H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 3.213 . 19.292 . 10.393 . 0.016 0.196 1.167 27 . 18520 DPV H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.457 . 17.823 . 12.926 . 1.474 -1.724 0.585 28 . 18520 DPV H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 1.534 . 19.300 . 12.464 . 1.417 -1.248 -1.129 29 . 18520 DPV H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 4.812 . 14.125 . 11.161 . -6.425 -1.406 1.223 30 . 18520 DPV H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 5.652 . 14.579 . 12.687 . -6.659 -0.911 -0.471 31 . 18520 DPV H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 7.790 . 13.675 . 11.719 . -6.736 1.008 1.898 32 . 18520 DPV H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 6.853 . 13.110 . 10.282 . -8.181 0.280 1.155 33 . 18520 DPV H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 5.878 . 11.391 . 13.982 . -8.600 0.676 -1.226 34 . 18520 DPV H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 6.981 . 12.809 . 13.985 . -7.582 1.840 -2.107 35 . 18520 DPV H6B H6B H6B H6B . H . . N 0 . . . 1 no no . . . . 5.257 . 13.013 . 13.521 . -6.916 0.261 -1.625 36 . 18520 DPV H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 7.402 . 10.247 . 12.581 . -7.724 3.161 1.273 37 . 18520 DPV H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 7.910 . 10.954 . 11.011 . -8.046 3.505 -0.443 38 . 18520 DPV H7B H7B H7B H7B . H . . N 0 . . . 1 no no . . . . 8.489 . 11.676 . 12.550 . -9.064 2.340 0.437 39 . 18520 DPV H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 5.117 . 10.453 . 11.959 . -5.144 1.413 -0.657 40 . 18520 DPV H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 4.468 . 12.033 . 11.404 . -5.804 3.054 -0.854 41 . 18520 DPV H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . 5.635 . 11.130 . 10.378 . -5.391 2.450 0.768 42 . 18520 DPV H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 1.181 . 18.276 . 10.184 . 2.443 0.935 -0.557 43 . 18520 DPV H15A H15A H15A H15A . H . . N 0 . . . 0 no no . . . . 1.939 . 16.763 . 10.805 . 2.500 0.459 1.157 44 . 18520 DPV H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 0.090 . 17.201 . 12.753 . 3.958 -1.461 0.576 45 . 18520 DPV H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . -0.756 . 17.942 . 11.350 . 3.901 -0.984 -1.138 46 . 18520 DPV H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.534 . 15.888 . 10.063 . 4.928 1.199 -0.566 47 . 18520 DPV H17A H17A H17A H17A . H . . N 0 . . . 0 no no . . . . 0.480 . 15.145 . 11.351 . 4.985 0.723 1.148 48 . 18520 DPV H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.330 . 14.868 . 12.803 . 6.443 -1.197 0.566 49 . 18520 DPV H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . -2.290 . 16.175 . 12.022 . 6.386 -0.721 -1.148 50 . 18520 DPV H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -2.625 . 14.758 . 10.027 . 7.412 1.462 -0.576 51 . 18520 DPV H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -1.625 . 13.458 . 10.768 . 7.469 0.986 1.138 52 . 18520 DPV H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -3.258 . 13.386 . 12.686 . 8.927 -0.933 0.557 53 . 18520 DPV H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -4.293 . 14.553 . 11.784 . 8.870 -0.457 -1.157 54 . 18520 DPV H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -3.400 . 12.128 . 10.277 . 9.897 1.726 -0.585 55 . 18520 DPV H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . -4.571 . 11.851 . 11.617 . 9.954 1.250 1.129 56 . 18520 DPV H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -6.253 . 13.054 . 10.583 . 11.412 -0.670 0.547 57 . 18520 DPV H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . -5.099 . 14.128 . 9.713 . 11.355 -0.194 -1.167 58 . 18520 DPV H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -6.256 . 12.591 . 8.146 . 12.439 1.514 1.119 59 . 18520 DPV H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . -4.493 . 12.252 . 8.207 . 13.422 0.640 -0.080 60 . 18520 DPV H23B H23B H23B H23B . H . . N 0 . . . 0 no no . . . . -5.644 . 11.181 . 9.075 . 12.381 1.990 -0.595 61 . 18520 DPV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C5 no N 1 . 18520 DPV 2 . SING N C6 no N 2 . 18520 DPV 3 . SING N C7 no N 3 . 18520 DPV 4 . SING N C8 no N 4 . 18520 DPV 5 . SING P O1P no N 5 . 18520 DPV 6 . DOUB P O2P no N 6 . 18520 DPV 7 . SING P O3P no N 7 . 18520 DPV 8 . SING P O4P no N 8 . 18520 DPV 9 . SING C1 C2 no N 9 . 18520 DPV 10 . SING C1 O3P no N 10 . 18520 DPV 11 . SING C2 C3 no N 11 . 18520 DPV 12 . SING C3 C15 no N 12 . 18520 DPV 13 . SING C4 C5 no N 13 . 18520 DPV 14 . SING C4 O4P no N 14 . 18520 DPV 15 . SING C15 C16 no N 15 . 18520 DPV 16 . SING C16 C17 no N 16 . 18520 DPV 17 . SING C17 C18 no N 17 . 18520 DPV 18 . SING C18 C19 no N 18 . 18520 DPV 19 . SING C19 C20 no N 19 . 18520 DPV 20 . SING C20 C21 no N 20 . 18520 DPV 21 . SING C21 C22 no N 21 . 18520 DPV 22 . SING C22 C23 no N 22 . 18520 DPV 23 . SING C1 H1 no N 23 . 18520 DPV 24 . SING C1 H1A no N 24 . 18520 DPV 25 . SING C2 H2 no N 25 . 18520 DPV 26 . SING C2 H2A no N 26 . 18520 DPV 27 . SING C3 H3 no N 27 . 18520 DPV 28 . SING C3 H3A no N 28 . 18520 DPV 29 . SING C4 H4 no N 29 . 18520 DPV 30 . SING C4 H4A no N 30 . 18520 DPV 31 . SING C5 H5 no N 31 . 18520 DPV 32 . SING C5 H5A no N 32 . 18520 DPV 33 . SING C6 H6 no N 33 . 18520 DPV 34 . SING C6 H6A no N 34 . 18520 DPV 35 . SING C6 H6B no N 35 . 18520 DPV 36 . SING C7 H7 no N 36 . 18520 DPV 37 . SING C7 H7A no N 37 . 18520 DPV 38 . SING C7 H7B no N 38 . 18520 DPV 39 . SING C8 H8 no N 39 . 18520 DPV 40 . SING C8 H8A no N 40 . 18520 DPV 41 . SING C8 H8B no N 41 . 18520 DPV 42 . SING C15 H15 no N 42 . 18520 DPV 43 . SING C15 H15A no N 43 . 18520 DPV 44 . SING C16 H16 no N 44 . 18520 DPV 45 . SING C16 H16A no N 45 . 18520 DPV 46 . SING C17 H17 no N 46 . 18520 DPV 47 . SING C17 H17A no N 47 . 18520 DPV 48 . SING C18 H18 no N 48 . 18520 DPV 49 . SING C18 H18A no N 49 . 18520 DPV 50 . SING C19 H19 no N 50 . 18520 DPV 51 . SING C19 H19A no N 51 . 18520 DPV 52 . SING C20 H20 no N 52 . 18520 DPV 53 . SING C20 H20A no N 53 . 18520 DPV 54 . SING C21 H21 no N 54 . 18520 DPV 55 . SING C21 H21A no N 55 . 18520 DPV 56 . SING C22 H22 no N 56 . 18520 DPV 57 . SING C22 H22A no N 57 . 18520 DPV 58 . SING C23 H23 no N 58 . 18520 DPV 59 . SING C23 H23A no N 59 . 18520 DPV 60 . SING C23 H23B no N 60 . 18520 DPV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18520 _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 'S72-S107 MBP peptide' '[U-100% 13C; U-100% 15N]' . . 1 $murine_MBP . . 1.47 . . mM . . . . 18520 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18520 1 3 Dodecylphosphocholine Deuterated . . 2 $entity_DPV . . 100 . . mM . . . . 18520 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18520 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18520 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 18520 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 18520 1 pressure 1 . atm 18520 1 temperature 285 . K 18520 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18520 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18520 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18520 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18520 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18520 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18520 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18520 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18520 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Backbone phi/psi torsion angle prediction' 18520 3 'structure solution' 18520 3 stop_ save_ save_CS-ROSETTA _Software.Sf_category software _Software.Sf_framecode CS-ROSETTA _Software.Entry_ID 18520 _Software.ID 4 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Lange, Delaglio, Rossi, Aramini, Liu, Eletsky, Wu, Singarapu, Lemak, ... and Bax' . . 18520 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18520 4 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 18520 _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 18520 _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 . . . 18520 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 18520 _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 . . . . . . . . . . . . . . . . 18520 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 1 6 '3D HACAN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18520 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 18520 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18520 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18520 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 18520 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 18520 _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 1 '2D 1H-15N HSQC' . . . 18520 1 2 '3D HNCO' . . . 18520 1 3 '3D HN(CA)CO' . . . 18520 1 4 '3D HNCACB' . . . 18520 1 5 '3D CBCA(CO)NH' . . . 18520 1 6 '3D HACAN' . . . 18520 1 7 '3D HCCH-TOCSY' . . . 18520 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 SER HA H 1 4.20 0.02 . 1 . . . A 1 SER HA . 18520 1 2 . 1 1 1 1 SER HB2 H 1 3.72 0.02 . 1 . . . A 1 SER HB2 . 18520 1 3 . 1 1 1 1 SER H H 1 8.28 0.02 . 1 . . . A 1 SER H1 . 18520 1 4 . 1 1 1 1 SER CA C 13 58.1 0.1 . 1 . . . A 1 SER CA . 18520 1 5 . 1 1 1 1 SER CB C 13 63.3 0.1 . 1 . . . A 1 SER CB . 18520 1 6 . 1 1 1 1 SER N N 15 115.9 0.1 . 1 . . . A 1 SER N . 18520 1 7 . 1 1 2 2 GLN H H 1 8.34 0.02 . 1 . . . A 2 GLN H . 18520 1 8 . 1 1 2 2 GLN HA H 1 4.12 0.02 . 1 . . . A 2 GLN HA . 18520 1 9 . 1 1 2 2 GLN HB2 H 1 1.78 0.02 . 2 . . . A 2 GLN HB2 . 18520 1 10 . 1 1 2 2 GLN HB3 H 1 1.74 0.02 . 2 . . . A 2 GLN HB3 . 18520 1 11 . 1 1 2 2 GLN HG2 H 1 2.10 0.02 . 1 . . . A 2 GLN HG2 . 18520 1 12 . 1 1 2 2 GLN C C 13 175.73 0.1 . 1 . . . A 2 GLN C . 18520 1 13 . 1 1 2 2 GLN CA C 13 55.7 0.1 . 1 . . . A 2 GLN CA . 18520 1 14 . 1 1 2 2 GLN CB C 13 29.2 0.1 . 1 . . . A 2 GLN CB . 18520 1 15 . 1 1 2 2 GLN CG C 13 33.3 0.1 . 1 . . . A 2 GLN CG . 18520 1 16 . 1 1 2 2 GLN N N 15 122.1 0.1 . 1 . . . A 2 GLN N . 18520 1 17 . 1 1 3 3 HIS H H 1 8.44 0.02 . 1 . . . A 3 HIS H . 18520 1 18 . 1 1 3 3 HIS HA H 1 4.49 0.02 . 1 . . . A 3 HIS HA . 18520 1 19 . 1 1 3 3 HIS HB2 H 1 3.03 0.02 . 2 . . . A 3 HIS HB2 . 18520 1 20 . 1 1 3 3 HIS HB3 H 1 2.92 0.02 . 2 . . . A 3 HIS HB3 . 18520 1 21 . 1 1 3 3 HIS C C 13 175.54 0.1 . 1 . . . A 3 HIS C . 18520 1 22 . 1 1 3 3 HIS CA C 13 55.7 0.1 . 1 . . . A 3 HIS CA . 18520 1 23 . 1 1 3 3 HIS CB C 13 29.8 0.1 . 1 . . . A 3 HIS CB . 18520 1 24 . 1 1 3 3 HIS N N 15 120.3 0.1 . 1 . . . A 3 HIS N . 18520 1 25 . 1 1 4 4 GLY H H 1 8.37 0.02 . 1 . . . A 4 GLY H . 18520 1 26 . 1 1 4 4 GLY HA2 H 1 3.76 0.02 . 1 . . . A 4 GLY HA2 . 18520 1 27 . 1 1 4 4 GLY C C 13 174.05 0.1 . 1 . . . A 4 GLY C . 18520 1 28 . 1 1 4 4 GLY CA C 13 45.0 0.1 . 1 . . . A 4 GLY CA . 18520 1 29 . 1 1 4 4 GLY N N 15 110.3 0.1 . 1 . . . A 4 GLY N . 18520 1 30 . 1 1 5 5 ARG H H 1 8.24 0.02 . 1 . . . A 5 ARG H . 18520 1 31 . 1 1 5 5 ARG HA H 1 4.24 0.02 . 1 . . . A 5 ARG HA . 18520 1 32 . 1 1 5 5 ARG HB2 H 1 1.69 0.02 . 2 . . . A 5 ARG HB2 . 18520 1 33 . 1 1 5 5 ARG HB3 H 1 1.57 0.02 . 2 . . . A 5 ARG HB3 . 18520 1 34 . 1 1 5 5 ARG HG2 H 1 1.44 0.02 . 1 . . . A 5 ARG HG2 . 18520 1 35 . 1 1 5 5 ARG HD2 H 1 3.00 0.02 . 1 . . . A 5 ARG HD2 . 18520 1 36 . 1 1 5 5 ARG C C 13 176.86 0.1 . 1 . . . A 5 ARG C . 18520 1 37 . 1 1 5 5 ARG CA C 13 55.8 0.1 . 1 . . . A 5 ARG CA . 18520 1 38 . 1 1 5 5 ARG CB C 13 30.5 0.1 . 1 . . . A 5 ARG CB . 18520 1 39 . 1 1 5 5 ARG CG C 13 26.7 0.1 . 1 . . . A 5 ARG CG . 18520 1 40 . 1 1 5 5 ARG CD C 13 43.0 0.1 . 1 . . . A 5 ARG CD . 18520 1 41 . 1 1 5 5 ARG N N 15 120.8 0.1 . 1 . . . A 5 ARG N . 18520 1 42 . 1 1 6 6 THR H H 1 8.24 0.02 . 1 . . . A 6 THR H . 18520 1 43 . 1 1 6 6 THR HA H 1 4.12 0.02 . 1 . . . A 6 THR HA . 18520 1 44 . 1 1 6 6 THR HB H 1 4.03 0.02 . 1 . . . A 6 THR HB . 18520 1 45 . 1 1 6 6 THR HG1 H 1 4.33 0.02 . 1 . . . A 6 THR HG1 . 18520 1 46 . 1 1 6 6 THR HG21 H 1 1.01 0.02 . 1 . . . A 6 THR HG21 . 18520 1 47 . 1 1 6 6 THR HG22 H 1 1.01 0.02 . 1 . . . A 6 THR HG22 . 18520 1 48 . 1 1 6 6 THR HG23 H 1 1.01 0.02 . 1 . . . A 6 THR HG23 . 18520 1 49 . 1 1 6 6 THR C C 13 174.77 0.1 . 1 . . . A 6 THR C . 18520 1 50 . 1 1 6 6 THR CA C 13 61.9 0.1 . 1 . . . A 6 THR CA . 18520 1 51 . 1 1 6 6 THR CB C 13 69.5 0.1 . 1 . . . A 6 THR CB . 18520 1 52 . 1 1 6 6 THR CG2 C 13 21.5 0.1 . 1 . . . A 6 THR CG2 . 18520 1 53 . 1 1 6 6 THR N N 15 116.1 0.1 . 1 . . . A 6 THR N . 18520 1 54 . 1 1 7 7 GLN H H 1 8.39 0.02 . 1 . . . A 7 GLN H . 18520 1 55 . 1 1 7 7 GLN HA H 1 4.12 0.02 . 1 . . . A 7 GLN HA . 18520 1 56 . 1 1 7 7 GLN HB2 H 1 1.83 0.02 . 2 . . . A 7 GLN HB2 . 18520 1 57 . 1 1 7 7 GLN HB3 H 1 1.79 0.02 . 2 . . . A 7 GLN HB3 . 18520 1 58 . 1 1 7 7 GLN HG2 H 1 2.14 0.02 . 1 . . . A 7 GLN HG2 . 18520 1 59 . 1 1 7 7 GLN C C 13 175.58 0.1 . 1 . . . A 7 GLN C . 18520 1 60 . 1 1 7 7 GLN CA C 13 55.8 0.1 . 1 . . . A 7 GLN CA . 18520 1 61 . 1 1 7 7 GLN CB C 13 29.3 0.1 . 1 . . . A 7 GLN CB . 18520 1 62 . 1 1 7 7 GLN CG C 13 33.4 0.1 . 1 . . . A 7 GLN CG . 18520 1 63 . 1 1 7 7 GLN N N 15 122.0 0.1 . 1 . . . A 7 GLN N . 18520 1 64 . 1 1 8 8 ASP H H 1 8.18 0.02 . 1 . . . A 8 ASP H . 18520 1 65 . 1 1 8 8 ASP HA H 1 4.38 0.02 . 1 . . . A 8 ASP HA . 18520 1 66 . 1 1 8 8 ASP HB2 H 1 2.48 0.02 . 2 . . . A 8 ASP HB2 . 18520 1 67 . 1 1 8 8 ASP HB3 H 1 2.38 0.02 . 2 . . . A 8 ASP HB3 . 18520 1 68 . 1 1 8 8 ASP C C 13 175.89 0.1 . 1 . . . A 8 ASP C . 18520 1 69 . 1 1 8 8 ASP CA C 13 54.3 0.1 . 1 . . . A 8 ASP CA . 18520 1 70 . 1 1 8 8 ASP CB C 13 40.8 0.1 . 1 . . . A 8 ASP CB . 18520 1 71 . 1 1 8 8 ASP N N 15 121.4 0.1 . 1 . . . A 8 ASP N . 18520 1 72 . 1 1 9 9 GLU H H 1 8.05 0.02 . 1 . . . A 9 GLU H . 18520 1 73 . 1 1 9 9 GLU HA H 1 4.14 0.02 . 1 . . . A 9 GLU HA . 18520 1 74 . 1 1 9 9 GLU HB2 H 1 1.81 0.02 . 2 . . . A 9 GLU HB2 . 18520 1 75 . 1 1 9 9 GLU HB3 H 1 1.74 0.02 . 2 . . . A 9 GLU HB3 . 18520 1 76 . 1 1 9 9 GLU HG2 H 1 2.10 0.02 . 2 . . . A 9 GLU HG2 . 18520 1 77 . 1 1 9 9 GLU HG3 H 1 2.07 0.02 . 2 . . . A 9 GLU HG3 . 18520 1 78 . 1 1 9 9 GLU C C 13 175.9 0.1 . 1 . . . A 9 GLU C . 18520 1 79 . 1 1 9 9 GLU CA C 13 55.6 0.1 . 1 . . . A 9 GLU CA . 18520 1 80 . 1 1 9 9 GLU CB C 13 30.8 0.1 . 1 . . . A 9 GLU CB . 18520 1 81 . 1 1 9 9 GLU CG C 13 36.1 0.1 . 1 . . . A 9 GLU CG . 18520 1 82 . 1 1 9 9 GLU N N 15 120.6 0.1 . 1 . . . A 9 GLU N . 18520 1 83 . 1 1 10 10 ASN H H 1 8.95 0.02 . 1 . . . A 10 ASN H . 18520 1 84 . 1 1 10 10 ASN HA H 1 4.68 0.02 . 1 . . . A 10 ASN HA . 18520 1 85 . 1 1 10 10 ASN HB2 H 1 2.85 0.02 . 2 . . . A 10 ASN HB2 . 18520 1 86 . 1 1 10 10 ASN HB3 H 1 2.56 0.02 . 2 . . . A 10 ASN HB3 . 18520 1 87 . 1 1 10 10 ASN C C 13 174.52 0.1 . 1 . . . A 10 ASN C . 18520 1 88 . 1 1 10 10 ASN CA C 13 51.9 0.1 . 1 . . . A 10 ASN CA . 18520 1 89 . 1 1 10 10 ASN CB C 13 39.4 0.1 . 1 . . . A 10 ASN CB . 18520 1 90 . 1 1 10 10 ASN N N 15 124.1 0.1 . 1 . . . A 10 ASN N . 18520 1 91 . 1 1 11 11 PRO HA H 1 4.25 0.02 . 1 . . . A 11 PRO HA . 18520 1 92 . 1 1 11 11 PRO HB3 H 1 2.32 0.02 . 1 . . . A 11 PRO HB3 . 18520 1 93 . 1 1 11 11 PRO HG2 H 1 2.01 0.02 . 1 . . . A 11 PRO HG2 . 18520 1 94 . 1 1 11 11 PRO HD2 H 1 3.82 0.02 . 2 . . . A 11 PRO HD2 . 18520 1 95 . 1 1 11 11 PRO HD3 H 1 3.60 0.02 . 2 . . . A 11 PRO HD3 . 18520 1 96 . 1 1 11 11 PRO CA C 13 65.0 0.1 . 1 . . . A 11 PRO CA . 18520 1 97 . 1 1 11 11 PRO CB C 13 32.4 0.1 . 1 . . . A 11 PRO CB . 18520 1 98 . 1 1 11 11 PRO CG C 13 27.6 0.1 . 1 . . . A 11 PRO CG . 18520 1 99 . 1 1 11 11 PRO CD C 13 51.0 0.1 . 1 . . . A 11 PRO CD . 18520 1 100 . 1 1 11 11 PRO N N 15 136.8 0.1 . 1 . . . A 11 PRO N . 18520 1 101 . 1 1 12 12 VAL H H 1 8.19 0.02 . 1 . . . A 12 VAL H . 18520 1 102 . 1 1 12 12 VAL HA H 1 3.60 0.02 . 1 . . . A 12 VAL HA . 18520 1 103 . 1 1 12 12 VAL HB H 1 2.17 0.02 . 1 . . . A 12 VAL HB . 18520 1 104 . 1 1 12 12 VAL HG11 H 1 0.89 0.02 . 1 . . . A 12 VAL HG11 . 18520 1 105 . 1 1 12 12 VAL HG12 H 1 0.89 0.02 . 1 . . . A 12 VAL HG12 . 18520 1 106 . 1 1 12 12 VAL HG13 H 1 0.89 0.02 . 1 . . . A 12 VAL HG13 . 18520 1 107 . 1 1 12 12 VAL HG21 H 1 0.91 0.02 . 1 . . . A 12 VAL HG21 . 18520 1 108 . 1 1 12 12 VAL HG22 H 1 0.91 0.02 . 1 . . . A 12 VAL HG22 . 18520 1 109 . 1 1 12 12 VAL HG23 H 1 0.91 0.02 . 1 . . . A 12 VAL HG23 . 18520 1 110 . 1 1 12 12 VAL C C 13 177.42 0.1 . 1 . . . A 12 VAL C . 18520 1 111 . 1 1 12 12 VAL CA C 13 66.3 0.1 . 1 . . . A 12 VAL CA . 18520 1 112 . 1 1 12 12 VAL CB C 13 31.1 0.1 . 1 . . . A 12 VAL CB . 18520 1 113 . 1 1 12 12 VAL CG1 C 13 22.7 0.1 . 1 . . . A 12 VAL CG1 . 18520 1 114 . 1 1 12 12 VAL CG2 C 13 21.8 0.1 . 1 . . . A 12 VAL CG2 . 18520 1 115 . 1 1 12 12 VAL N N 15 119.1 0.1 . 1 . . . A 12 VAL N . 18520 1 116 . 1 1 13 13 VAL H H 1 7.43 0.02 . 1 . . . A 13 VAL H . 18520 1 117 . 1 1 13 13 VAL HA H 1 3.47 0.02 . 1 . . . A 13 VAL HA . 18520 1 118 . 1 1 13 13 VAL HB H 1 2.12 0.02 . 1 . . . A 13 VAL HB . 18520 1 119 . 1 1 13 13 VAL HG11 H 1 0.93 0.02 . 1 . . . A 13 VAL HG11 . 18520 1 120 . 1 1 13 13 VAL HG12 H 1 0.93 0.02 . 1 . . . A 13 VAL HG12 . 18520 1 121 . 1 1 13 13 VAL HG13 H 1 0.93 0.02 . 1 . . . A 13 VAL HG13 . 18520 1 122 . 1 1 13 13 VAL HG21 H 1 0.86 0.02 . 1 . . . A 13 VAL HG21 . 18520 1 123 . 1 1 13 13 VAL HG22 H 1 0.86 0.02 . 1 . . . A 13 VAL HG22 . 18520 1 124 . 1 1 13 13 VAL HG23 H 1 0.86 0.02 . 1 . . . A 13 VAL HG23 . 18520 1 125 . 1 1 13 13 VAL C C 13 177.52 0.1 . 1 . . . A 13 VAL C . 18520 1 126 . 1 1 13 13 VAL CA C 13 66.8 0.1 . 1 . . . A 13 VAL CA . 18520 1 127 . 1 1 13 13 VAL CB C 13 31.5 0.1 . 1 . . . A 13 VAL CB . 18520 1 128 . 1 1 13 13 VAL CG1 C 13 22.6 0.1 . 1 . . . A 13 VAL CG1 . 18520 1 129 . 1 1 13 13 VAL CG2 C 13 21.2 0.1 . 1 . . . A 13 VAL CG2 . 18520 1 130 . 1 1 13 13 VAL N N 15 120.0 0.1 . 1 . . . A 13 VAL N . 18520 1 131 . 1 1 14 14 HIS H H 1 8.32 0.02 . 1 . . . A 14 HIS H . 18520 1 132 . 1 1 14 14 HIS HA H 1 3.92 0.02 . 1 . . . A 14 HIS HA . 18520 1 133 . 1 1 14 14 HIS HB2 H 1 3.08 0.02 . 2 . . . A 14 HIS HB2 . 18520 1 134 . 1 1 14 14 HIS HB3 H 1 2.99 0.02 . 2 . . . A 14 HIS HB3 . 18520 1 135 . 1 1 14 14 HIS C C 13 176.53 0.1 . 1 . . . A 14 HIS C . 18520 1 136 . 1 1 14 14 HIS CA C 13 59.7 0.1 . 1 . . . A 14 HIS CA . 18520 1 137 . 1 1 14 14 HIS CB C 13 29.3 0.1 . 1 . . . A 14 HIS CB . 18520 1 138 . 1 1 14 14 HIS N N 15 116.9 0.1 . 1 . . . A 14 HIS N . 18520 1 139 . 1 1 15 15 PHE H H 1 7.77 0.02 . 1 . . . A 15 PHE H . 18520 1 140 . 1 1 15 15 PHE HA H 1 3.97 0.02 . 1 . . . A 15 PHE HA . 18520 1 141 . 1 1 15 15 PHE HB2 H 1 3.09 0.02 . 2 . . . A 15 PHE HB2 . 18520 1 142 . 1 1 15 15 PHE HB3 H 1 3.02 0.02 . 2 . . . A 15 PHE HB3 . 18520 1 143 . 1 1 15 15 PHE C C 13 177.33 0.1 . 1 . . . A 15 PHE C . 18520 1 144 . 1 1 15 15 PHE CA C 13 61.2 0.1 . 1 . . . A 15 PHE CA . 18520 1 145 . 1 1 15 15 PHE CB C 13 39.0 0.1 . 1 . . . A 15 PHE CB . 18520 1 146 . 1 1 15 15 PHE N N 15 118.6 0.1 . 1 . . . A 15 PHE N . 18520 1 147 . 1 1 16 16 PHE H H 1 7.89 0.02 . 1 . . . A 16 PHE H . 18520 1 148 . 1 1 16 16 PHE HA H 1 3.92 0.02 . 1 . . . A 16 PHE HA . 18520 1 149 . 1 1 16 16 PHE HB2 H 1 2.96 0.02 . 2 . . . A 16 PHE HB2 . 18520 1 150 . 1 1 16 16 PHE HB3 H 1 2.88 0.02 . 2 . . . A 16 PHE HB3 . 18520 1 151 . 1 1 16 16 PHE C C 13 177.63 0.1 . 1 . . . A 16 PHE C . 18520 1 152 . 1 1 16 16 PHE CA C 13 61.7 0.1 . 1 . . . A 16 PHE CA . 18520 1 153 . 1 1 16 16 PHE CB C 13 39.2 0.1 . 1 . . . A 16 PHE CB . 18520 1 154 . 1 1 16 16 PHE N N 15 116.5 0.1 . 1 . . . A 16 PHE N . 18520 1 155 . 1 1 17 17 LYS H H 1 8.43 0.02 . 1 . . . A 17 LYS H . 18520 1 156 . 1 1 17 17 LYS HA H 1 3.70 0.02 . 1 . . . A 17 LYS HA . 18520 1 157 . 1 1 17 17 LYS HB2 H 1 1.62 0.02 . 1 . . . A 17 LYS HB2 . 18520 1 158 . 1 1 17 17 LYS HG2 H 1 1.16 0.02 . 1 . . . A 17 LYS HG2 . 18520 1 159 . 1 1 17 17 LYS HD2 H 1 1.49 0.02 . 1 . . . A 17 LYS HD2 . 18520 1 160 . 1 1 17 17 LYS HE2 H 1 2.74 0.02 . 2 . . . A 17 LYS HE2 . 18520 1 161 . 1 1 17 17 LYS HE3 H 1 2.64 0.02 . 2 . . . A 17 LYS HE3 . 18520 1 162 . 1 1 17 17 LYS C C 13 178.03 0.1 . 1 . . . A 17 LYS C . 18520 1 163 . 1 1 17 17 LYS CA C 13 59.7 0.1 . 1 . . . A 17 LYS CA . 18520 1 164 . 1 1 17 17 LYS CB C 13 32.3 0.1 . 1 . . . A 17 LYS CB . 18520 1 165 . 1 1 17 17 LYS CG C 13 25.9 0.1 . 1 . . . A 17 LYS CG . 18520 1 166 . 1 1 17 17 LYS CD C 13 29.4 0.1 . 1 . . . A 17 LYS CD . 18520 1 167 . 1 1 17 17 LYS CE C 13 41.6 0.1 . 1 . . . A 17 LYS CE . 18520 1 168 . 1 1 17 17 LYS N N 15 117.9 0.1 . 1 . . . A 17 LYS N . 18520 1 169 . 1 1 18 18 ASN H H 1 7.46 0.02 . 1 . . . A 18 ASN H . 18520 1 170 . 1 1 18 18 ASN HA H 1 4.27 0.02 . 1 . . . A 18 ASN HA . 18520 1 171 . 1 1 18 18 ASN HB2 H 1 2.47 0.02 . 2 . . . A 18 ASN HB2 . 18520 1 172 . 1 1 18 18 ASN HB3 H 1 2.34 0.02 . 2 . . . A 18 ASN HB3 . 18520 1 173 . 1 1 18 18 ASN C C 13 176.03 0.1 . 1 . . . A 18 ASN C . 18520 1 174 . 1 1 18 18 ASN CA C 13 54.5 0.1 . 1 . . . A 18 ASN CA . 18520 1 175 . 1 1 18 18 ASN CB C 13 38.5 0.1 . 1 . . . A 18 ASN CB . 18520 1 176 . 1 1 18 18 ASN N N 15 115.2 0.1 . 1 . . . A 18 ASN N . 18520 1 177 . 1 1 19 19 ILE H H 1 7.17 0.02 . 1 . . . A 19 ILE H . 18520 1 178 . 1 1 19 19 ILE HA H 1 3.68 0.02 . 1 . . . A 19 ILE HA . 18520 1 179 . 1 1 19 19 ILE HB H 1 1.61 0.02 . 1 . . . A 19 ILE HB . 18520 1 180 . 1 1 19 19 ILE HG12 H 1 1.19 0.02 . 2 . . . A 19 ILE HG12 . 18520 1 181 . 1 1 19 19 ILE HG13 H 1 0.83 0.02 . 2 . . . A 19 ILE HG13 . 18520 1 182 . 1 1 19 19 ILE HG21 H 1 0.62 0.02 . 1 . . . A 19 ILE HG21 . 18520 1 183 . 1 1 19 19 ILE HG22 H 1 0.62 0.02 . 1 . . . A 19 ILE HG22 . 18520 1 184 . 1 1 19 19 ILE HG23 H 1 0.62 0.02 . 1 . . . A 19 ILE HG23 . 18520 1 185 . 1 1 19 19 ILE HD11 H 1 0.43 0.02 . 1 . . . A 19 ILE HD11 . 18520 1 186 . 1 1 19 19 ILE HD12 H 1 0.43 0.02 . 1 . . . A 19 ILE HD12 . 18520 1 187 . 1 1 19 19 ILE HD13 H 1 0.43 0.02 . 1 . . . A 19 ILE HD13 . 18520 1 188 . 1 1 19 19 ILE C C 13 175.93 0.1 . 1 . . . A 19 ILE C . 18520 1 189 . 1 1 19 19 ILE CA C 13 62.9 0.1 . 1 . . . A 19 ILE CA . 18520 1 190 . 1 1 19 19 ILE CB C 13 37.8 0.1 . 1 . . . A 19 ILE CB . 18520 1 191 . 1 1 19 19 ILE CG1 C 13 27.9 0.1 . 1 . . . A 19 ILE CG1 . 18520 1 192 . 1 1 19 19 ILE CG2 C 13 17.5 0.1 . 1 . . . A 19 ILE CG2 . 18520 1 193 . 1 1 19 19 ILE CD1 C 13 13.2 0.1 . 1 . . . A 19 ILE CD1 . 18520 1 194 . 1 1 19 19 ILE N N 15 117.6 0.1 . 1 . . . A 19 ILE N . 18520 1 195 . 1 1 20 20 VAL H H 1 7.21 0.02 . 1 . . . A 20 VAL H . 18520 1 196 . 1 1 20 20 VAL HA H 1 3.94 0.02 . 1 . . . A 20 VAL HA . 18520 1 197 . 1 1 20 20 VAL HB H 1 2.01 0.02 . 1 . . . A 20 VAL HB . 18520 1 198 . 1 1 20 20 VAL HG11 H 1 0.72 0.02 . 1 . . . A 20 VAL HG11 . 18520 1 199 . 1 1 20 20 VAL HG12 H 1 0.72 0.02 . 1 . . . A 20 VAL HG12 . 18520 1 200 . 1 1 20 20 VAL HG13 H 1 0.72 0.02 . 1 . . . A 20 VAL HG13 . 18520 1 201 . 1 1 20 20 VAL HG21 H 1 0.72 0.02 . 1 . . . A 20 VAL HG21 . 18520 1 202 . 1 1 20 20 VAL HG22 H 1 0.72 0.02 . 1 . . . A 20 VAL HG22 . 18520 1 203 . 1 1 20 20 VAL HG23 H 1 0.72 0.02 . 1 . . . A 20 VAL HG23 . 18520 1 204 . 1 1 20 20 VAL C C 13 175.53 0.1 . 1 . . . A 20 VAL C . 18520 1 205 . 1 1 20 20 VAL CA C 13 62.2 0.1 . 1 . . . A 20 VAL CA . 18520 1 206 . 1 1 20 20 VAL CB C 13 32.0 0.1 . 1 . . . A 20 VAL CB . 18520 1 207 . 1 1 20 20 VAL CG1 C 13 21.5 0.1 . 1 . . . A 20 VAL CG1 . 18520 1 208 . 1 1 20 20 VAL CG2 C 13 20.3 0.1 . 1 . . . A 20 VAL CG2 . 18520 1 209 . 1 1 20 20 VAL N N 15 113.3 0.1 . 1 . . . A 20 VAL N . 18520 1 210 . 1 1 21 21 THR H H 1 7.60 0.02 . 1 . . . A 21 THR H . 18520 1 211 . 1 1 21 21 THR HA H 1 4.32 0.02 . 1 . . . A 21 THR HA . 18520 1 212 . 1 1 21 21 THR HB H 1 3.95 0.02 . 1 . . . A 21 THR HB . 18520 1 213 . 1 1 21 21 THR HG21 H 1 0.95 0.02 . 1 . . . A 21 THR HG21 . 18520 1 214 . 1 1 21 21 THR HG22 H 1 0.95 0.02 . 1 . . . A 21 THR HG22 . 18520 1 215 . 1 1 21 21 THR HG23 H 1 0.95 0.02 . 1 . . . A 21 THR HG23 . 18520 1 216 . 1 1 21 21 THR C C 13 182.23 0.1 . 1 . . . A 21 THR C . 18520 1 217 . 1 1 21 21 THR CA C 13 58.2 0.1 . 1 . . . A 21 THR CA . 18520 1 218 . 1 1 21 21 THR CB C 13 69.5 0.1 . 1 . . . A 21 THR CB . 18520 1 219 . 1 1 21 21 THR CG2 C 13 20.8 0.1 . 1 . . . A 21 THR CG2 . 18520 1 220 . 1 1 21 21 THR N N 15 117.3 0.1 . 1 . . . A 21 THR N . 18520 1 221 . 1 1 22 22 PRO HA H 1 4.24 0.02 . 1 . . . A 22 PRO HA . 18520 1 222 . 1 1 22 22 PRO HB3 H 1 2.12 0.02 . 1 . . . A 22 PRO HB3 . 18520 1 223 . 1 1 22 22 PRO HG2 H 1 1.79 0.02 . 1 . . . A 22 PRO HG2 . 18520 1 224 . 1 1 22 22 PRO HD2 H 1 3.71 0.02 . 2 . . . A 22 PRO HD2 . 18520 1 225 . 1 1 22 22 PRO HD3 H 1 3.53 0.02 . 2 . . . A 22 PRO HD3 . 18520 1 226 . 1 1 22 22 PRO C C 13 176.93 0.1 . 1 . . . A 22 PRO C . 18520 1 227 . 1 1 22 22 PRO CA C 13 62.8 0.1 . 1 . . . A 22 PRO CA . 18520 1 228 . 1 1 22 22 PRO CB C 13 31.7 0.1 . 1 . . . A 22 PRO CB . 18520 1 229 . 1 1 22 22 PRO CG C 13 27.0 0.1 . 1 . . . A 22 PRO CG . 18520 1 230 . 1 1 22 22 PRO CD C 13 50.5 0.1 . 1 . . . A 22 PRO CD . 18520 1 231 . 1 1 22 22 PRO N N 15 138.6 0.1 . 1 . . . A 22 PRO N . 18520 1 232 . 1 1 23 23 ARG H H 1 8.44 0.02 . 1 . . . A 23 ARG H . 18520 1 233 . 1 1 23 23 ARG HA H 1 4.16 0.02 . 1 . . . A 23 ARG HA . 18520 1 234 . 1 1 23 23 ARG HB2 H 1 1.69 0.02 . 2 . . . A 23 ARG HB2 . 18520 1 235 . 1 1 23 23 ARG HB3 H 1 1.57 0.02 . 2 . . . A 23 ARG HB3 . 18520 1 236 . 1 1 23 23 ARG HG2 H 1 1.45 0.02 . 1 . . . A 23 ARG HG2 . 18520 1 237 . 1 1 23 23 ARG HD2 H 1 3.00 0.02 . 1 . . . A 23 ARG HD2 . 18520 1 238 . 1 1 23 23 ARG C C 13 176.33 0.1 . 1 . . . A 23 ARG C . 18520 1 239 . 1 1 23 23 ARG CA C 13 55.8 0.1 . 1 . . . A 23 ARG CA . 18520 1 240 . 1 1 23 23 ARG CB C 13 30.6 0.1 . 1 . . . A 23 ARG CB . 18520 1 241 . 1 1 23 23 ARG CG C 13 26.9 0.1 . 1 . . . A 23 ARG CG . 18520 1 242 . 1 1 23 23 ARG CD C 13 42.7 0.1 . 1 . . . A 23 ARG CD . 18520 1 243 . 1 1 23 23 ARG N N 15 121.5 0.1 . 1 . . . A 23 ARG N . 18520 1 244 . 1 1 24 24 THR H H 1 8.15 0.02 . 1 . . . A 24 THR H . 18520 1 245 . 1 1 24 24 THR HA H 1 4.36 0.02 . 1 . . . A 24 THR HA . 18520 1 246 . 1 1 24 24 THR HB H 1 3.91 0.02 . 1 . . . A 24 THR HB . 18520 1 247 . 1 1 24 24 THR HG21 H 1 1.05 0.02 . 1 . . . A 24 THR HG21 . 18520 1 248 . 1 1 24 24 THR HG22 H 1 1.05 0.02 . 1 . . . A 24 THR HG22 . 18520 1 249 . 1 1 24 24 THR HG23 H 1 1.05 0.02 . 1 . . . A 24 THR HG23 . 18520 1 250 . 1 1 24 24 THR C C 13 182.34 0.1 . 1 . . . A 24 THR C . 18520 1 251 . 1 1 24 24 THR CA C 13 59.7 0.1 . 1 . . . A 24 THR CA . 18520 1 252 . 1 1 24 24 THR CB C 13 69.6 0.1 . 1 . . . A 24 THR CB . 18520 1 253 . 1 1 24 24 THR CG2 C 13 21.1 0.1 . 1 . . . A 24 THR CG2 . 18520 1 254 . 1 1 24 24 THR N N 15 118.5 0.1 . 1 . . . A 24 THR N . 18520 1 255 . 1 1 25 25 PRO HA H 1 4.49 0.02 . 1 . . . A 25 PRO HA . 18520 1 256 . 1 1 25 25 PRO HB2 H 1 1.69 0.02 . 1 . . . A 25 PRO HB2 . 18520 1 257 . 1 1 25 25 PRO HG2 H 1 1.84 0.02 . 1 . . . A 25 PRO HG2 . 18520 1 258 . 1 1 25 25 PRO HD2 H 1 3.70 0.02 . 2 . . . A 25 PRO HD2 . 18520 1 259 . 1 1 25 25 PRO HD3 H 1 3.50 0.02 . 2 . . . A 25 PRO HD3 . 18520 1 260 . 1 1 25 25 PRO CA C 13 61.2 0.1 . 1 . . . A 25 PRO CA . 18520 1 261 . 1 1 25 25 PRO CB C 13 30.5 0.1 . 1 . . . A 25 PRO CB . 18520 1 262 . 1 1 25 25 PRO CG C 13 27.0 0.1 . 1 . . . A 25 PRO CG . 18520 1 263 . 1 1 25 25 PRO CD C 13 50.8 0.1 . 1 . . . A 25 PRO CD . 18520 1 264 . 1 1 25 25 PRO N N 15 140.5 0.1 . 1 . . . A 25 PRO N . 18520 1 265 . 1 1 26 26 PRO HA H 1 4.52 0.02 . 1 . . . A 26 PRO HA . 18520 1 266 . 1 1 26 26 PRO HB3 H 1 1.71 0.02 . 1 . . . A 26 PRO HB3 . 18520 1 267 . 1 1 26 26 PRO HG2 H 1 1.85 0.02 . 1 . . . A 26 PRO HG2 . 18520 1 268 . 1 1 26 26 PRO HD2 H 1 3.63 0.02 . 2 . . . A 26 PRO HD2 . 18520 1 269 . 1 1 26 26 PRO HD3 H 1 3.43 0.02 . 2 . . . A 26 PRO HD3 . 18520 1 270 . 1 1 26 26 PRO CA C 13 61.1 0.1 . 1 . . . A 26 PRO CA . 18520 1 271 . 1 1 26 26 PRO CB C 13 30.5 0.1 . 1 . . . A 26 PRO CB . 18520 1 272 . 1 1 26 26 PRO CG C 13 27.1 0.1 . 1 . . . A 26 PRO CG . 18520 1 273 . 1 1 26 26 PRO CD C 13 50.1 0.1 . 1 . . . A 26 PRO CD . 18520 1 274 . 1 1 26 26 PRO N N 15 136.7 0.1 . 1 . . . A 26 PRO N . 18520 1 275 . 1 1 27 27 PRO HA H 1 4.25 0.02 . 1 . . . A 27 PRO HA . 18520 1 276 . 1 1 27 27 PRO HB3 H 1 1.73 0.02 . 1 . . . A 27 PRO HB3 . 18520 1 277 . 1 1 27 27 PRO HG2 H 1 1.84 0.02 . 1 . . . A 27 PRO HG2 . 18520 1 278 . 1 1 27 27 PRO HD2 H 1 3.63 0.02 . 2 . . . A 27 PRO HD2 . 18520 1 279 . 1 1 27 27 PRO HD3 H 1 3.46 0.02 . 2 . . . A 27 PRO HD3 . 18520 1 280 . 1 1 27 27 PRO C C 13 177.38 0.1 . 1 . . . A 27 PRO C . 18520 1 281 . 1 1 27 27 PRO CA C 13 62.8 0.1 . 1 . . . A 27 PRO CA . 18520 1 282 . 1 1 27 27 PRO CB C 13 31.7 0.1 . 1 . . . A 27 PRO CB . 18520 1 283 . 1 1 27 27 PRO CG C 13 27.2 0.1 . 1 . . . A 27 PRO CG . 18520 1 284 . 1 1 27 27 PRO CD C 13 50.3 0.1 . 1 . . . A 27 PRO CD . 18520 1 285 . 1 1 27 27 PRO N N 15 135.3 0.1 . 1 . . . A 27 PRO N . 18520 1 286 . 1 1 28 28 SER H H 1 8.30 0.02 . 1 . . . A 28 SER H . 18520 1 287 . 1 1 28 28 SER HA H 1 4.21 0.02 . 1 . . . A 28 SER HA . 18520 1 288 . 1 1 28 28 SER HB2 H 1 3.66 0.02 . 2 . . . A 28 SER HB2 . 18520 1 289 . 1 1 28 28 SER HB3 H 1 3.70 0.02 . 2 . . . A 28 SER HB3 . 18520 1 290 . 1 1 28 28 SER C C 13 174.74 0.1 . 1 . . . A 28 SER C . 18520 1 291 . 1 1 28 28 SER CA C 13 58.1 0.1 . 1 . . . A 28 SER CA . 18520 1 292 . 1 1 28 28 SER CB C 13 63.4 0.1 . 1 . . . A 28 SER CB . 18520 1 293 . 1 1 28 28 SER N N 15 115.8 0.1 . 1 . . . A 28 SER N . 18520 1 294 . 1 1 29 29 GLN H H 1 8.36 0.02 . 1 . . . A 29 GLN H . 18520 1 295 . 1 1 29 29 GLN HA H 1 4.18 0.02 . 1 . . . A 29 GLN HA . 18520 1 296 . 1 1 29 29 GLN HB2 H 1 1.96 0.02 . 2 . . . A 29 GLN HB2 . 18520 1 297 . 1 1 29 29 GLN HB3 H 1 1.90 0.02 . 2 . . . A 29 GLN HB3 . 18520 1 298 . 1 1 29 29 GLN HG2 H 1 2.19 0.02 . 1 . . . A 29 GLN HG2 . 18520 1 299 . 1 1 29 29 GLN C C 13 176.34 0.1 . 1 . . . A 29 GLN C . 18520 1 300 . 1 1 29 29 GLN CA C 13 55.7 0.1 . 1 . . . A 29 GLN CA . 18520 1 301 . 1 1 29 29 GLN CB C 13 29.1 0.1 . 1 . . . A 29 GLN CB . 18520 1 302 . 1 1 29 29 GLN CG C 13 33.5 0.1 . 1 . . . A 29 GLN CG . 18520 1 303 . 1 1 29 29 GLN N N 15 122.0 0.1 . 1 . . . A 29 GLN N . 18520 1 304 . 1 1 30 30 GLY H H 1 8.31 0.02 . 1 . . . A 30 GLY H . 18520 1 305 . 1 1 30 30 GLY C C 13 174.41 0.1 . 1 . . . A 30 GLY C . 18520 1 306 . 1 1 30 30 GLY CA C 13 45.0 0.1 . 1 . . . A 30 GLY CA . 18520 1 307 . 1 1 30 30 GLY N N 15 109.9 0.1 . 1 . . . A 30 GLY N . 18520 1 308 . 1 1 31 31 LYS H H 1 8.18 0.02 . 1 . . . A 31 LYS H . 18520 1 309 . 1 1 31 31 LYS HA H 1 4.14 0.02 . 1 . . . A 31 LYS HA . 18520 1 310 . 1 1 31 31 LYS HB2 H 1 1.67 0.02 . 2 . . . A 31 LYS HB2 . 18520 1 311 . 1 1 31 31 LYS HB3 H 1 1.57 0.02 . 2 . . . A 31 LYS HB3 . 18520 1 312 . 1 1 31 31 LYS HG2 H 1 1.26 0.02 . 2 . . . A 31 LYS HG2 . 18520 1 313 . 1 1 31 31 LYS HG3 H 1 1.22 0.02 . 2 . . . A 31 LYS HG3 . 18520 1 314 . 1 1 31 31 LYS HD2 H 1 1.48 0.02 . 1 . . . A 31 LYS HD2 . 18520 1 315 . 1 1 31 31 LYS HE2 H 1 2.79 0.02 . 1 . . . A 31 LYS HE2 . 18520 1 316 . 1 1 31 31 LYS C C 13 177.24 0.1 . 1 . . . A 31 LYS C . 18520 1 317 . 1 1 31 31 LYS CA C 13 56.1 0.1 . 1 . . . A 31 LYS CA . 18520 1 318 . 1 1 31 31 LYS CB C 13 32.7 0.1 . 1 . . . A 31 LYS CB . 18520 1 319 . 1 1 31 31 LYS CG C 13 24.4 0.1 . 1 . . . A 31 LYS CG . 18520 1 320 . 1 1 31 31 LYS CD C 13 28.7 0.1 . 1 . . . A 31 LYS CD . 18520 1 321 . 1 1 31 31 LYS CE C 13 41.8 0.1 . 1 . . . A 31 LYS CE . 18520 1 322 . 1 1 31 31 LYS N N 15 120.8 0.1 . 1 . . . A 31 LYS N . 18520 1 323 . 1 1 32 32 GLY H H 1 8.39 0.02 . 1 . . . A 32 GLY H . 18520 1 324 . 1 1 32 32 GLY C C 13 174.04 0.1 . 1 . . . A 32 GLY C . 18520 1 325 . 1 1 32 32 GLY CA C 13 45.0 0.1 . 1 . . . A 32 GLY CA . 18520 1 326 . 1 1 32 32 GLY N N 15 109.9 0.1 . 1 . . . A 32 GLY N . 18520 1 327 . 1 1 33 33 ARG H H 1 8.19 0.02 . 1 . . . A 33 ARG H . 18520 1 328 . 1 1 33 33 ARG HA H 1 4.14 0.02 . 1 . . . A 33 ARG HA . 18520 1 329 . 1 1 33 33 ARG HB2 H 1 1.69 0.02 . 2 . . . A 33 ARG HB2 . 18520 1 330 . 1 1 33 33 ARG HB3 H 1 1.57 0.02 . 2 . . . A 33 ARG HB3 . 18520 1 331 . 1 1 33 33 ARG HG2 H 1 1.44 0.02 . 1 . . . A 33 ARG HG2 . 18520 1 332 . 1 1 33 33 ARG HD2 H 1 3.01 0.02 . 1 . . . A 33 ARG HD2 . 18520 1 333 . 1 1 33 33 ARG C C 13 176.94 0.1 . 1 . . . A 33 ARG C . 18520 1 334 . 1 1 33 33 ARG CA C 13 55.9 0.1 . 1 . . . A 33 ARG CA . 18520 1 335 . 1 1 33 33 ARG CB C 13 30.3 0.1 . 1 . . . A 33 ARG CB . 18520 1 336 . 1 1 33 33 ARG CG C 13 26.7 0.1 . 1 . . . A 33 ARG CG . 18520 1 337 . 1 1 33 33 ARG CD C 13 42.9 0.1 . 1 . . . A 33 ARG CD . 18520 1 338 . 1 1 33 33 ARG N N 15 120.6 0.1 . 1 . . . A 33 ARG N . 18520 1 339 . 1 1 34 34 GLY H H 1 8.40 0.02 . 1 . . . A 34 GLY H . 18520 1 340 . 1 1 34 34 GLY C C 13 174.05 0.1 . 1 . . . A 34 GLY C . 18520 1 341 . 1 1 34 34 GLY CA C 13 45.0 0.1 . 1 . . . A 34 GLY CA . 18520 1 342 . 1 1 34 34 GLY N N 15 110.0 0.1 . 1 . . . A 34 GLY N . 18520 1 343 . 1 1 35 35 LEU H H 1 8.05 0.02 . 1 . . . A 35 LEU H . 18520 1 344 . 1 1 35 35 LEU HA H 1 4.23 0.02 . 1 . . . A 35 LEU HA . 18520 1 345 . 1 1 35 35 LEU HB2 H 1 1.45 0.02 . 1 . . . A 35 LEU HB2 . 18520 1 346 . 1 1 35 35 LEU HG H 1 1.43 0.02 . 1 . . . A 35 LEU HG . 18520 1 347 . 1 1 35 35 LEU HD11 H 1 0.73 0.02 . 1 . . . A 35 LEU HD11 . 18520 1 348 . 1 1 35 35 LEU HD12 H 1 0.73 0.02 . 1 . . . A 35 LEU HD12 . 18520 1 349 . 1 1 35 35 LEU HD13 H 1 0.73 0.02 . 1 . . . A 35 LEU HD13 . 18520 1 350 . 1 1 35 35 LEU HD21 H 1 0.68 0.02 . 1 . . . A 35 LEU HD21 . 18520 1 351 . 1 1 35 35 LEU HD22 H 1 0.68 0.02 . 1 . . . A 35 LEU HD22 . 18520 1 352 . 1 1 35 35 LEU HD23 H 1 0.68 0.02 . 1 . . . A 35 LEU HD23 . 18520 1 353 . 1 1 35 35 LEU C C 13 176.75 0.1 . 1 . . . A 35 LEU C . 18520 1 354 . 1 1 35 35 LEU CA C 13 54.8 0.1 . 1 . . . A 35 LEU CA . 18520 1 355 . 1 1 35 35 LEU CB C 13 42.2 0.1 . 1 . . . A 35 LEU CB . 18520 1 356 . 1 1 35 35 LEU CG C 13 26.7 0.1 . 1 . . . A 35 LEU CG . 18520 1 357 . 1 1 35 35 LEU CD1 C 13 24.7 0.1 . 1 . . . A 35 LEU CD1 . 18520 1 358 . 1 1 35 35 LEU CD2 C 13 22.8 0.1 . 1 . . . A 35 LEU CD2 . 18520 1 359 . 1 1 35 35 LEU N N 15 121.8 0.1 . 1 . . . A 35 LEU N . 18520 1 360 . 1 1 36 36 SER H H 1 7.78 0.02 . 1 . . . A 36 SER H . 18520 1 361 . 1 1 36 36 SER HA H 1 4.07 0.02 . 1 . . . A 36 SER HA . 18520 1 362 . 1 1 36 36 SER HB2 H 1 3.65 0.02 . 1 . . . A 36 SER HB2 . 18520 1 363 . 1 1 36 36 SER C C 13 178.55 0.1 . 1 . . . A 36 SER C . 18520 1 364 . 1 1 36 36 SER CA C 13 59.7 0.1 . 1 . . . A 36 SER CA . 18520 1 365 . 1 1 36 36 SER CB C 13 64.6 0.1 . 1 . . . A 36 SER CB . 18520 1 366 . 1 1 36 36 SER N N 15 121.3 0.1 . 1 . . . A 36 SER N . 18520 1 stop_ save_