data_15658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15658 _Entry.Title ; The actinorhodin holo acyl carrier protein from S. coelicolor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-02-15 _Entry.Accession_date 2008-02-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; This deposit is a set of twenty structures of the holo (phosphopantetheinylated) actinorhodin polyketide acyl carrier protein (ACP). These datasets form a sister set to the recent apo- coordinates we deposited and can be used to directly compare the two forms. ; _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 Matthew Crump . P. . 15658 2 Simon Evans . E. . 15658 3 Christopher Williams . . . 15658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl carrier protein' . 15658 polyketide . 15658 holo . 15658 phosphopantetheine . 15658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 595 15658 '13C chemical shifts' 362 15658 '15N chemical shifts' 92 15658 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 . . 2008-11-25 2008-02-15 update BMRB 'complete entry citation' 15658 1 . . 2008-09-11 2008-02-15 original author 'original release' 15658 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15659 act_ACP 15658 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15658 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18770515 _Citation.Full_citation . _Citation.Title 'An ACP Structural Switch: Conformational Differences between the Apo and Holo Forms of the Actinorhodin Polyketide Synthase Acyl Carrier Protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 15 _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 2424 _Citation.Page_last 2432 _Citation.Year 2008 _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 Simon Evans . E. . 15658 1 2 Christopher Williams . . . 15658 1 3 Christopher Arthur . J. . 15658 1 4 Steven Burston . G. . 15658 1 5 Thomas Simpson . J. . 15658 1 6 John Crosby . . . 15658 1 7 Matthew Crump . P. . 15658 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 15658 1 holo 15658 1 ACP 15658 1 polyketide 15658 1 'conformational switch' 15658 1 phosphopantetheine 15658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15658 _Assembly.ID 1 _Assembly.Name 'actinorhodin polyketide acyl carrier protein' _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 entity 1 $act_holo-acp A . yes native no no . . . 15658 1 2 PNS 2 $entity_PNS A . yes native no no . . . 15658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_act_holo-acp _Entity.Sf_category entity _Entity.Sf_framecode act_holo-acp _Entity.Entry_ID 15658 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name act_holo-acp _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 ; MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA ; _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 86 _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 'There is a C17S mutation which is included to' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9439.0 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'WT Mass is 9455.0, C17S is 9439.0.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15659 . act_ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 2 no BMRB 16196 . "acetyl Actinorhodin Acyl Carrier" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 3 no BMRB 16197 . "malonyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 4 no BMRB 16199 . butyryl-ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 5 no BMRB 16200 . "hexanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 6 no BMRB 16201 . "octanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 7 no BMRB 16202 . 3-oxo-butyl-ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 8 no BMRB 16203 . "3,5-dioxohexyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 9 no BMRB 25284 . entity . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 10 no BMRB 25287 . entity . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 11 no PDB 1AF8 . "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, 24 Structures" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 12 no PDB 2AF8 . "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, Minimized Average Structure" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 13 no PDB 2K0X . "The Actinorhodin Holo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 14 no PDB 2K0Y . "The Actinorhodin Apo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 15 no PDB 2KG6 . "Solution Structure Of The Acetyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 16 no PDB 2KG8 . "Nmr Solution Structures Of Malonyl Acp From The Actinorhodin Polyketide Synthase In Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 17 no PDB 2KG9 . "Nmr Solution Structures Of Butyryl-Acp (A Non-Polar, Non Pathway Intermediate) From The Actinorhodin Polyketide Synthase In Str" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 18 no PDB 2KGA . "Nmr Solution Structures Of Hexanoyl Acp (A Non Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 19 no PDB 2KGC . "Nmr Solution Structures Of Octanoyl Acp (A Non-Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 20 no PDB 2KGD . "Nmr Solution Structures Of 3-Oxo-Butyl-Acp, An Intermediate Mimic From The Actinorhodin Polyketide Synthase In Streptomyces Coe" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 21 no PDB 2KGE . "Nmr Solution Structures Of 3,5-Dioxohexyl Acp (A Triketide Mimic) From The Actinorhodin Polyketide Synthase In Streptomyces Coe" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 22 no PDB 2MVU . "Solution Structure Of The 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 23 no PDB 2MVV . "Solution Structure Of The 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 15658 1 24 no EMBL CAA45045 . "Acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 25 no EMBL CAC44202 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 26 no GB AIJ13577 . "actinorhodin polyketide synthase ACP [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 27 no GB EFD66960 . "acyl carrier protein [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 28 no GB EOY50075 . "Acyl carrier protein [Streptomyces lividans 1326]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 29 no GB KKD13304 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces sp. WM6391]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 30 no REF NP_629239 . "actinorhodin polyketide synthase ACP [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 31 no REF WP_003973889 . "MULTISPECIES: actinorhodin polyketide synthase [Streptomyces]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 32 no SP Q02054 . "RecName: Full=Actinorhodin polyketide synthase acyl carrier protein; Short=ACP; AltName: Full=actI ORF3" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 15658 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Acyl carrier protein involved in polyketide biosynthesis' 15658 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15658 1 2 . ALA . 15658 1 3 . THR . 15658 1 4 . LEU . 15658 1 5 . LEU . 15658 1 6 . THR . 15658 1 7 . THR . 15658 1 8 . ASP . 15658 1 9 . ASP . 15658 1 10 . LEU . 15658 1 11 . ARG . 15658 1 12 . ARG . 15658 1 13 . ALA . 15658 1 14 . LEU . 15658 1 15 . VAL . 15658 1 16 . GLU . 15658 1 17 . SER . 15658 1 18 . ALA . 15658 1 19 . GLY . 15658 1 20 . GLU . 15658 1 21 . THR . 15658 1 22 . ASP . 15658 1 23 . GLY . 15658 1 24 . THR . 15658 1 25 . ASP . 15658 1 26 . LEU . 15658 1 27 . SER . 15658 1 28 . GLY . 15658 1 29 . ASP . 15658 1 30 . PHE . 15658 1 31 . LEU . 15658 1 32 . ASP . 15658 1 33 . LEU . 15658 1 34 . ARG . 15658 1 35 . PHE . 15658 1 36 . GLU . 15658 1 37 . ASP . 15658 1 38 . ILE . 15658 1 39 . GLY . 15658 1 40 . TYR . 15658 1 41 . ASP . 15658 1 42 . SER . 15658 1 43 . LEU . 15658 1 44 . ALA . 15658 1 45 . LEU . 15658 1 46 . MET . 15658 1 47 . GLU . 15658 1 48 . THR . 15658 1 49 . ALA . 15658 1 50 . ALA . 15658 1 51 . ARG . 15658 1 52 . LEU . 15658 1 53 . GLU . 15658 1 54 . SER . 15658 1 55 . ARG . 15658 1 56 . TYR . 15658 1 57 . GLY . 15658 1 58 . VAL . 15658 1 59 . SER . 15658 1 60 . ILE . 15658 1 61 . PRO . 15658 1 62 . ASP . 15658 1 63 . ASP . 15658 1 64 . VAL . 15658 1 65 . ALA . 15658 1 66 . GLY . 15658 1 67 . ARG . 15658 1 68 . VAL . 15658 1 69 . ASP . 15658 1 70 . THR . 15658 1 71 . PRO . 15658 1 72 . ARG . 15658 1 73 . GLU . 15658 1 74 . LEU . 15658 1 75 . LEU . 15658 1 76 . ASP . 15658 1 77 . LEU . 15658 1 78 . ILE . 15658 1 79 . ASN . 15658 1 80 . GLY . 15658 1 81 . ALA . 15658 1 82 . LEU . 15658 1 83 . ALA . 15658 1 84 . GLU . 15658 1 85 . ALA . 15658 1 86 . ALA . 15658 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 15658 1 . ALA 2 2 15658 1 . THR 3 3 15658 1 . LEU 4 4 15658 1 . LEU 5 5 15658 1 . THR 6 6 15658 1 . THR 7 7 15658 1 . ASP 8 8 15658 1 . ASP 9 9 15658 1 . LEU 10 10 15658 1 . ARG 11 11 15658 1 . ARG 12 12 15658 1 . ALA 13 13 15658 1 . LEU 14 14 15658 1 . VAL 15 15 15658 1 . GLU 16 16 15658 1 . SER 17 17 15658 1 . ALA 18 18 15658 1 . GLY 19 19 15658 1 . GLU 20 20 15658 1 . THR 21 21 15658 1 . ASP 22 22 15658 1 . GLY 23 23 15658 1 . THR 24 24 15658 1 . ASP 25 25 15658 1 . LEU 26 26 15658 1 . SER 27 27 15658 1 . GLY 28 28 15658 1 . ASP 29 29 15658 1 . PHE 30 30 15658 1 . LEU 31 31 15658 1 . ASP 32 32 15658 1 . LEU 33 33 15658 1 . ARG 34 34 15658 1 . PHE 35 35 15658 1 . GLU 36 36 15658 1 . ASP 37 37 15658 1 . ILE 38 38 15658 1 . GLY 39 39 15658 1 . TYR 40 40 15658 1 . ASP 41 41 15658 1 . SER 42 42 15658 1 . LEU 43 43 15658 1 . ALA 44 44 15658 1 . LEU 45 45 15658 1 . MET 46 46 15658 1 . GLU 47 47 15658 1 . THR 48 48 15658 1 . ALA 49 49 15658 1 . ALA 50 50 15658 1 . ARG 51 51 15658 1 . LEU 52 52 15658 1 . GLU 53 53 15658 1 . SER 54 54 15658 1 . ARG 55 55 15658 1 . TYR 56 56 15658 1 . GLY 57 57 15658 1 . VAL 58 58 15658 1 . SER 59 59 15658 1 . ILE 60 60 15658 1 . PRO 61 61 15658 1 . ASP 62 62 15658 1 . ASP 63 63 15658 1 . VAL 64 64 15658 1 . ALA 65 65 15658 1 . GLY 66 66 15658 1 . ARG 67 67 15658 1 . VAL 68 68 15658 1 . ASP 69 69 15658 1 . THR 70 70 15658 1 . PRO 71 71 15658 1 . ARG 72 72 15658 1 . GLU 73 73 15658 1 . LEU 74 74 15658 1 . LEU 75 75 15658 1 . ASP 76 76 15658 1 . LEU 77 77 15658 1 . ILE 78 78 15658 1 . ASN 79 79 15658 1 . GLY 80 80 15658 1 . ALA 81 81 15658 1 . LEU 82 82 15658 1 . ALA 83 83 15658 1 . GLU 84 84 15658 1 . ALA 85 85 15658 1 . ALA 86 86 15658 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 15658 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name 4'-PHOSPHOPANTETHEINE _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _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 4'-PHOSPHOPANTETHEINE BMRB 15658 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 15658 2 PNS 'Three letter code' 15658 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 PNS $chem_comp_PNS 15658 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 PNS C28 15658 2 2 1 PNS C29 15658 2 3 1 PNS C30 15658 2 4 1 PNS C31 15658 2 5 1 PNS C32 15658 2 6 1 PNS C34 15658 2 7 1 PNS C37 15658 2 8 1 PNS C38 15658 2 9 1 PNS C39 15658 2 10 1 PNS C42 15658 2 11 1 PNS C43 15658 2 12 1 PNS H281 15658 2 13 1 PNS H282 15658 2 14 1 PNS H301 15658 2 15 1 PNS H302 15658 2 16 1 PNS H303 15658 2 17 1 PNS H311 15658 2 18 1 PNS H312 15658 2 19 1 PNS H313 15658 2 20 1 PNS H32 15658 2 21 1 PNS H33 15658 2 22 1 PNS H36 15658 2 23 1 PNS H371 15658 2 24 1 PNS H372 15658 2 25 1 PNS H381 15658 2 26 1 PNS H382 15658 2 27 1 PNS H41 15658 2 28 1 PNS H421 15658 2 29 1 PNS H422 15658 2 30 1 PNS H431 15658 2 31 1 PNS H432 15658 2 32 1 PNS H44 15658 2 33 1 PNS HOP1 15658 2 34 1 PNS HOP2 15658 2 35 1 PNS N36 15658 2 36 1 PNS N41 15658 2 37 1 PNS O23 15658 2 38 1 PNS O25 15658 2 39 1 PNS O26 15658 2 40 1 PNS O27 15658 2 41 1 PNS O33 15658 2 42 1 PNS O35 15658 2 43 1 PNS O40 15658 2 44 1 PNS P24 15658 2 45 1 PNS S44 15658 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 15658 _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 $act_holo-acp . 1902 organism . 'Streptomyces coelicolor' . . . Bacteria . Streptomyces coelicolor A3(2) . . . . . . . . . . . . . . . actI . 'The actI gene also encodes the Ketosynthase and Chain length Factor as well as the Acyl Carrier Protein' . . 15658 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 15658 _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 $act_holo-acp . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET11c . . . 'Actinorhodin acyl carrier protein (act ACP) from S. coelicolor was heterologously overexpressed in its apo form in E. coli BL21 (DE3) cells. These cells contained the plasmid pET11c C17S act ACP (courtesy of Dr. Tom Nicholson). This IPTG inducible vector is both easier to use and more reliable than the heat inducible pT7-7 version originally constructed. The protein was modified to the holo form using S. coelicolor ACPS and Enzyme CoA.' . . 15658 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 15658 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _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 . _Chem_comp.Processing_site EBI _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 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 15658 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15658 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 15658 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 15658 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 15658 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 15658 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 15658 PNS 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 '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15658 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 15658 PNS 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 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 15658 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 15658 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 15658 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 15658 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 15658 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 15658 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 15658 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 15658 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 15658 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 15658 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 15658 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 15658 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 15658 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 15658 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 15658 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 15658 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 15658 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 15658 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 15658 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 15658 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 15658 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 15658 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 15658 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 15658 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 15658 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 15658 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 15658 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 15658 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 15658 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 15658 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 15658 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 15658 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 15658 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 15658 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 15658 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 15658 PNS O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 15658 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 15658 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 15658 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 15658 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 15658 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 15658 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 15658 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 15658 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 15658 PNS 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 O23 P24 no N 1 . 15658 PNS 2 . SING O23 HOP1 no N 2 . 15658 PNS 3 . SING P24 O25 no N 3 . 15658 PNS 4 . DOUB P24 O26 no N 4 . 15658 PNS 5 . SING P24 O27 no N 5 . 15658 PNS 6 . SING O25 HOP2 no N 6 . 15658 PNS 7 . SING O27 C28 no N 7 . 15658 PNS 8 . SING C28 C29 no N 8 . 15658 PNS 9 . SING C28 H282 no N 9 . 15658 PNS 10 . SING C28 H281 no N 10 . 15658 PNS 11 . SING C29 C30 no N 11 . 15658 PNS 12 . SING C29 C31 no N 12 . 15658 PNS 13 . SING C29 C32 no N 13 . 15658 PNS 14 . SING C30 H303 no N 14 . 15658 PNS 15 . SING C30 H302 no N 15 . 15658 PNS 16 . SING C30 H301 no N 16 . 15658 PNS 17 . SING C31 H313 no N 17 . 15658 PNS 18 . SING C31 H312 no N 18 . 15658 PNS 19 . SING C31 H311 no N 19 . 15658 PNS 20 . SING C32 O33 no N 20 . 15658 PNS 21 . SING C32 C34 no N 21 . 15658 PNS 22 . SING C32 H32 no N 22 . 15658 PNS 23 . SING O33 H33 no N 23 . 15658 PNS 24 . DOUB C34 O35 no N 24 . 15658 PNS 25 . SING C34 N36 no N 25 . 15658 PNS 26 . SING N36 C37 no N 26 . 15658 PNS 27 . SING N36 H36 no N 27 . 15658 PNS 28 . SING C37 C38 no N 28 . 15658 PNS 29 . SING C37 H372 no N 29 . 15658 PNS 30 . SING C37 H371 no N 30 . 15658 PNS 31 . SING C38 C39 no N 31 . 15658 PNS 32 . SING C38 H382 no N 32 . 15658 PNS 33 . SING C38 H381 no N 33 . 15658 PNS 34 . DOUB C39 O40 no N 34 . 15658 PNS 35 . SING C39 N41 no N 35 . 15658 PNS 36 . SING N41 C42 no N 36 . 15658 PNS 37 . SING N41 H41 no N 37 . 15658 PNS 38 . SING C42 C43 no N 38 . 15658 PNS 39 . SING C42 H422 no N 39 . 15658 PNS 40 . SING C42 H421 no N 40 . 15658 PNS 41 . SING C43 S44 no N 41 . 15658 PNS 42 . SING C43 H431 no N 42 . 15658 PNS 43 . SING C43 H432 no N 43 . 15658 PNS 44 . SING S44 H44 no N 44 . 15658 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_act_holo-acp_sample _Sample.Sf_category sample _Sample.Sf_framecode act_holo-acp_sample _Sample.Entry_ID 15658 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'act holo-acp' '[U-98% 13C; U-98% 15N]' . . 1 $act_holo-acp . . 1-2 . . mM 0.1 . . . 15658 1 2 'Phosphopantetheine side chain' 'natural abundance' . . . . . . 1-2 . . mM 0.1 . . . 15658 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15658 1 4 D2O . . . . . . . 5 . . % . . . . 15658 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 15658 1 6 TCEP 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 15658 1 7 'sodium azide' 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 15658 1 stop_ save_ ####################### # Sample conditions # ####################### save_act_holo-acp_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode act_holo-acp_conditions _Sample_condition_list.Entry_ID 15658 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'In phosphate buffer, pH 5.5 we have observed the ACP is stable for >1-2 months at 298K.' 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 temperature 298 0.5 K 15658 1 pH 5.5 0.2 pH 15658 1 pressure 1 . atm 15658 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15658 _Software.ID 1 _Software.Name ARIA _Software.Version 1.2 _Software.Details 'ARIA 1.2 was used for all structure calculations.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15658 1 CCPN . . 15658 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15658 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15658 1 'chemical shift assignment' 15658 1 processing 15658 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 15658 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'BRNL600 is a 4 channel INOVA system installed in 2003.' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15658 _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 Varian INOVA . 600 'BRNL600 is a 4 channel INOVA system installed in 2003.' . . 15658 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 15658 _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 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 5 '3D HNCACB' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 7 '3D HNCO' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 8 'F1,F2 double filtered NOESY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 9 'F1,F2 double filtered TOCSY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 10 'F2-filtered NOESY' no . . . . . . . . . . 1 $act_holo-acp_sample isotropic . . 1 $act_holo-acp_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15658 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Act_holo-acp_chemical_shifts _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Act_holo-acp_chemical_shifts _Chem_shift_reference.Entry_ID 15658 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . . . . . 15658 1 C 13 water protons . . . . ppm 4.78 internal indirect 0.251449530 . . . . . . . . . 15658 1 N 15 water protons . . . . ppm 4.78 . indirect 0.101329118 . . . . . . . . . 15658 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 15658 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $act_holo-acp_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Act_holo-acp_chemical_shifts _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' . . . 15658 1 4 '3D CBCA(CO)NH' . . . 15658 1 5 '3D HNCACB' . . . 15658 1 6 '3D HCCH-TOCSY' . . . 15658 1 9 'F1,F2 double filtered TOCSY' . . . 15658 1 7 '3D HNCO' . . . 15658 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 2 2 ALA HA H 1 4.282 0.000 . 1 . . . . 2 ALA HA . 15658 1 2 . 1 1 2 2 ALA HB1 H 1 1.646 0.000 . 1 . . . . 2 ALA HB1 . 15658 1 3 . 1 1 2 2 ALA HB2 H 1 1.646 0.000 . 1 . . . . 2 ALA HB2 . 15658 1 4 . 1 1 2 2 ALA HB3 H 1 1.646 0.000 . 1 . . . . 2 ALA HB3 . 15658 1 5 . 1 1 2 2 ALA C C 13 173.693 0.000 . 1 . . . . 2 ALA C . 15658 1 6 . 1 1 2 2 ALA CA C 13 52.031 0.000 . 1 . . . . 2 ALA CA . 15658 1 7 . 1 1 2 2 ALA CB C 13 19.890 0.000 . 1 . . . . 2 ALA CB . 15658 1 8 . 1 1 3 3 THR H H 1 8.665 0.000 . 1 . . . . 3 THR H . 15658 1 9 . 1 1 3 3 THR HA H 1 4.393 0.000 . 1 . . . . 3 THR HA . 15658 1 10 . 1 1 3 3 THR HB H 1 4.187 0.000 . 1 . . . . 3 THR HB . 15658 1 11 . 1 1 3 3 THR HG21 H 1 1.381 0.000 . 1 . . . . 3 THR HG21 . 15658 1 12 . 1 1 3 3 THR HG22 H 1 1.381 0.000 . 1 . . . . 3 THR HG22 . 15658 1 13 . 1 1 3 3 THR HG23 H 1 1.381 0.000 . 1 . . . . 3 THR HG23 . 15658 1 14 . 1 1 3 3 THR C C 13 172.907 0.000 . 1 . . . . 3 THR C . 15658 1 15 . 1 1 3 3 THR CA C 13 62.710 0.000 . 1 . . . . 3 THR CA . 15658 1 16 . 1 1 3 3 THR CB C 13 70.112 0.000 . 1 . . . . 3 THR CB . 15658 1 17 . 1 1 3 3 THR CG2 C 13 22.057 0.000 . 1 . . . . 3 THR CG2 . 15658 1 18 . 1 1 3 3 THR N N 15 117.528 0.000 . 1 . . . . 3 THR N . 15658 1 19 . 1 1 4 4 LEU H H 1 8.142 0.000 . 1 . . . . 4 LEU H . 15658 1 20 . 1 1 4 4 LEU HA H 1 4.363 0.000 . 1 . . . . 4 LEU HA . 15658 1 21 . 1 1 4 4 LEU HB2 H 1 1.602 0.000 . 2 . . . . 4 LEU HB2 . 15658 1 22 . 1 1 4 4 LEU HB3 H 1 1.480 0.000 . 2 . . . . 4 LEU HB3 . 15658 1 23 . 1 1 4 4 LEU HD11 H 1 0.884 0.000 . 2 . . . . 4 LEU HD11 . 15658 1 24 . 1 1 4 4 LEU HD12 H 1 0.884 0.000 . 2 . . . . 4 LEU HD12 . 15658 1 25 . 1 1 4 4 LEU HD13 H 1 0.884 0.000 . 2 . . . . 4 LEU HD13 . 15658 1 26 . 1 1 4 4 LEU HD21 H 1 0.955 0.000 . 2 . . . . 4 LEU HD21 . 15658 1 27 . 1 1 4 4 LEU HD22 H 1 0.955 0.000 . 2 . . . . 4 LEU HD22 . 15658 1 28 . 1 1 4 4 LEU HD23 H 1 0.955 0.000 . 2 . . . . 4 LEU HD23 . 15658 1 29 . 1 1 4 4 LEU HG H 1 1.710 0.000 . 1 . . . . 4 LEU HG . 15658 1 30 . 1 1 4 4 LEU C C 13 177.206 0.000 . 1 . . . . 4 LEU C . 15658 1 31 . 1 1 4 4 LEU CA C 13 54.715 0.000 . 1 . . . . 4 LEU CA . 15658 1 32 . 1 1 4 4 LEU CB C 13 42.756 0.000 . 1 . . . . 4 LEU CB . 15658 1 33 . 1 1 4 4 LEU CD1 C 13 23.583 0.000 . 2 . . . . 4 LEU CD1 . 15658 1 34 . 1 1 4 4 LEU CD2 C 13 25.231 0.000 . 2 . . . . 4 LEU CD2 . 15658 1 35 . 1 1 4 4 LEU CG C 13 27.161 0.000 . 1 . . . . 4 LEU CG . 15658 1 36 . 1 1 4 4 LEU N N 15 124.398 0.000 . 1 . . . . 4 LEU N . 15658 1 37 . 1 1 5 5 LEU H H 1 9.414 0.000 . 1 . . . . 5 LEU H . 15658 1 38 . 1 1 5 5 LEU HA H 1 4.525 0.000 . 1 . . . . 5 LEU HA . 15658 1 39 . 1 1 5 5 LEU HB2 H 1 1.589 0.000 . 2 . . . . 5 LEU HB2 . 15658 1 40 . 1 1 5 5 LEU HB3 H 1 1.347 0.000 . 2 . . . . 5 LEU HB3 . 15658 1 41 . 1 1 5 5 LEU HD11 H 1 0.611 0.000 . 2 . . . . 5 LEU HD11 . 15658 1 42 . 1 1 5 5 LEU HD12 H 1 0.611 0.000 . 2 . . . . 5 LEU HD12 . 15658 1 43 . 1 1 5 5 LEU HD13 H 1 0.611 0.000 . 2 . . . . 5 LEU HD13 . 15658 1 44 . 1 1 5 5 LEU HD21 H 1 0.654 0.000 . 2 . . . . 5 LEU HD21 . 15658 1 45 . 1 1 5 5 LEU HD22 H 1 0.654 0.000 . 2 . . . . 5 LEU HD22 . 15658 1 46 . 1 1 5 5 LEU HD23 H 1 0.654 0.000 . 2 . . . . 5 LEU HD23 . 15658 1 47 . 1 1 5 5 LEU HG H 1 1.563 0.000 . 1 . . . . 5 LEU HG . 15658 1 48 . 1 1 5 5 LEU C C 13 177.897 0.000 . 1 . . . . 5 LEU C . 15658 1 49 . 1 1 5 5 LEU CA C 13 55.513 0.000 . 1 . . . . 5 LEU CA . 15658 1 50 . 1 1 5 5 LEU CB C 13 42.781 0.000 . 1 . . . . 5 LEU CB . 15658 1 51 . 1 1 5 5 LEU CD1 C 13 25.429 0.000 . 1 . . . . 5 LEU CD1 . 15658 1 52 . 1 1 5 5 LEU CD2 C 13 25.429 0.000 . 1 . . . . 5 LEU CD2 . 15658 1 53 . 1 1 5 5 LEU CG C 13 27.656 0.000 . 1 . . . . 5 LEU CG . 15658 1 54 . 1 1 5 5 LEU N N 15 124.459 0.000 . 1 . . . . 5 LEU N . 15658 1 55 . 1 1 6 6 THR H H 1 9.008 0.000 . 1 . . . . 6 THR H . 15658 1 56 . 1 1 6 6 THR HA H 1 4.770 0.000 . 1 . . . . 6 THR HA . 15658 1 57 . 1 1 6 6 THR HB H 1 4.853 0.000 . 1 . . . . 6 THR HB . 15658 1 58 . 1 1 6 6 THR HG21 H 1 1.415 0.000 . 1 . . . . 6 THR HG21 . 15658 1 59 . 1 1 6 6 THR HG22 H 1 1.415 0.000 . 1 . . . . 6 THR HG22 . 15658 1 60 . 1 1 6 6 THR HG23 H 1 1.415 0.000 . 1 . . . . 6 THR HG23 . 15658 1 61 . 1 1 6 6 THR C C 13 175.945 0.000 . 1 . . . . 6 THR C . 15658 1 62 . 1 1 6 6 THR CA C 13 60.097 0.000 . 1 . . . . 6 THR CA . 15658 1 63 . 1 1 6 6 THR CB C 13 72.620 0.000 . 1 . . . . 6 THR CB . 15658 1 64 . 1 1 6 6 THR CG2 C 13 21.682 0.000 . 1 . . . . 6 THR CG2 . 15658 1 65 . 1 1 6 6 THR N N 15 114.696 0.000 . 1 . . . . 6 THR N . 15658 1 66 . 1 1 7 7 THR H H 1 8.839 0.000 . 1 . . . . 7 THR H . 15658 1 67 . 1 1 7 7 THR HA H 1 3.868 0.000 . 1 . . . . 7 THR HA . 15658 1 68 . 1 1 7 7 THR HB H 1 4.319 0.000 . 1 . . . . 7 THR HB . 15658 1 69 . 1 1 7 7 THR HG21 H 1 1.387 0.000 . 1 . . . . 7 THR HG21 . 15658 1 70 . 1 1 7 7 THR HG22 H 1 1.387 0.000 . 1 . . . . 7 THR HG22 . 15658 1 71 . 1 1 7 7 THR HG23 H 1 1.387 0.000 . 1 . . . . 7 THR HG23 . 15658 1 72 . 1 1 7 7 THR C C 13 176.562 0.000 . 1 . . . . 7 THR C . 15658 1 73 . 1 1 7 7 THR CA C 13 67.349 0.000 . 1 . . . . 7 THR CA . 15658 1 74 . 1 1 7 7 THR CB C 13 68.756 0.000 . 1 . . . . 7 THR CB . 15658 1 75 . 1 1 7 7 THR CG2 C 13 23.518 0.000 . 1 . . . . 7 THR CG2 . 15658 1 76 . 1 1 7 7 THR N N 15 115.502 0.000 . 1 . . . . 7 THR N . 15658 1 77 . 1 1 8 8 ASP H H 1 8.258 0.000 . 1 . . . . 8 ASP H . 15658 1 78 . 1 1 8 8 ASP HA H 1 4.620 0.000 . 1 . . . . 8 ASP HA . 15658 1 79 . 1 1 8 8 ASP HB2 H 1 2.712 0.000 . 1 . . . . 8 ASP HB2 . 15658 1 80 . 1 1 8 8 ASP HB3 H 1 2.712 0.000 . 1 . . . . 8 ASP HB3 . 15658 1 81 . 1 1 8 8 ASP C C 13 178.535 0.000 . 1 . . . . 8 ASP C . 15658 1 82 . 1 1 8 8 ASP CA C 13 57.868 0.000 . 1 . . . . 8 ASP CA . 15658 1 83 . 1 1 8 8 ASP CB C 13 41.263 0.000 . 1 . . . . 8 ASP CB . 15658 1 84 . 1 1 8 8 ASP N N 15 119.944 0.000 . 1 . . . . 8 ASP N . 15658 1 85 . 1 1 9 9 ASP H H 1 7.890 0.000 . 1 . . . . 9 ASP H . 15658 1 86 . 1 1 9 9 ASP HA H 1 4.556 0.000 . 1 . . . . 9 ASP HA . 15658 1 87 . 1 1 9 9 ASP HB2 H 1 3.029 0.000 . 2 . . . . 9 ASP HB2 . 15658 1 88 . 1 1 9 9 ASP HB3 H 1 2.700 0.000 . 2 . . . . 9 ASP HB3 . 15658 1 89 . 1 1 9 9 ASP C C 13 179.397 0.000 . 1 . . . . 9 ASP C . 15658 1 90 . 1 1 9 9 ASP CA C 13 57.770 0.000 . 1 . . . . 9 ASP CA . 15658 1 91 . 1 1 9 9 ASP CB C 13 41.468 0.000 . 1 . . . . 9 ASP CB . 15658 1 92 . 1 1 9 9 ASP N N 15 120.285 0.000 . 1 . . . . 9 ASP N . 15658 1 93 . 1 1 10 10 LEU H H 1 8.071 0.000 . 1 . . . . 10 LEU H . 15658 1 94 . 1 1 10 10 LEU HA H 1 4.215 0.000 . 1 . . . . 10 LEU HA . 15658 1 95 . 1 1 10 10 LEU HB2 H 1 2.336 0.000 . 2 . . . . 10 LEU HB2 . 15658 1 96 . 1 1 10 10 LEU HB3 H 1 1.572 0.000 . 2 . . . . 10 LEU HB3 . 15658 1 97 . 1 1 10 10 LEU HD11 H 1 1.046 0.000 . 2 . . . . 10 LEU HD11 . 15658 1 98 . 1 1 10 10 LEU HD12 H 1 1.046 0.000 . 2 . . . . 10 LEU HD12 . 15658 1 99 . 1 1 10 10 LEU HD13 H 1 1.046 0.000 . 2 . . . . 10 LEU HD13 . 15658 1 100 . 1 1 10 10 LEU HD21 H 1 1.126 0.000 . 2 . . . . 10 LEU HD21 . 15658 1 101 . 1 1 10 10 LEU HD22 H 1 1.126 0.000 . 2 . . . . 10 LEU HD22 . 15658 1 102 . 1 1 10 10 LEU HD23 H 1 1.126 0.000 . 2 . . . . 10 LEU HD23 . 15658 1 103 . 1 1 10 10 LEU HG H 1 1.892 0.000 . 1 . . . . 10 LEU HG . 15658 1 104 . 1 1 10 10 LEU C C 13 177.468 0.000 . 1 . . . . 10 LEU C . 15658 1 105 . 1 1 10 10 LEU CA C 13 58.229 0.000 . 1 . . . . 10 LEU CA . 15658 1 106 . 1 1 10 10 LEU CB C 13 42.095 0.000 . 1 . . . . 10 LEU CB . 15658 1 107 . 1 1 10 10 LEU CD1 C 13 23.643 0.000 . 2 . . . . 10 LEU CD1 . 15658 1 108 . 1 1 10 10 LEU CD2 C 13 28.032 0.000 . 2 . . . . 10 LEU CD2 . 15658 1 109 . 1 1 10 10 LEU CG C 13 27.529 0.000 . 1 . . . . 10 LEU CG . 15658 1 110 . 1 1 10 10 LEU N N 15 121.285 0.000 . 1 . . . . 10 LEU N . 15658 1 111 . 1 1 11 11 ARG H H 1 8.831 0.000 . 1 . . . . 11 ARG H . 15658 1 112 . 1 1 11 11 ARG HA H 1 3.518 0.000 . 1 . . . . 11 ARG HA . 15658 1 113 . 1 1 11 11 ARG HB2 H 1 2.048 0.000 . 1 . . . . 11 ARG HB2 . 15658 1 114 . 1 1 11 11 ARG HB3 H 1 2.048 0.000 . 1 . . . . 11 ARG HB3 . 15658 1 115 . 1 1 11 11 ARG HD2 H 1 3.216 0.000 . 2 . . . . 11 ARG HD2 . 15658 1 116 . 1 1 11 11 ARG HD3 H 1 3.184 0.000 . 2 . . . . 11 ARG HD3 . 15658 1 117 . 1 1 11 11 ARG HE H 1 7.312 0.000 . 1 . . . . 11 ARG HE . 15658 1 118 . 1 1 11 11 ARG HG2 H 1 1.399 0.000 . 2 . . . . 11 ARG HG2 . 15658 1 119 . 1 1 11 11 ARG HG3 H 1 1.154 0.000 . 2 . . . . 11 ARG HG3 . 15658 1 120 . 1 1 11 11 ARG C C 13 177.726 0.000 . 1 . . . . 11 ARG C . 15658 1 121 . 1 1 11 11 ARG CA C 13 60.786 0.000 . 1 . . . . 11 ARG CA . 15658 1 122 . 1 1 11 11 ARG CB C 13 30.642 0.000 . 1 . . . . 11 ARG CB . 15658 1 123 . 1 1 11 11 ARG CD C 13 43.622 0.000 . 1 . . . . 11 ARG CD . 15658 1 124 . 1 1 11 11 ARG CG C 13 27.505 0.000 . 1 . . . . 11 ARG CG . 15658 1 125 . 1 1 11 11 ARG CZ C 13 159.532 0.000 . 1 . . . . 11 ARG CZ . 15658 1 126 . 1 1 11 11 ARG N N 15 119.789 0.000 . 1 . . . . 11 ARG N . 15658 1 127 . 1 1 11 11 ARG NE N 15 83.606 0.000 . 1 . . . . 11 ARG NE . 15658 1 128 . 1 1 12 12 ARG H H 1 7.975 0.000 . 1 . . . . 12 ARG H . 15658 1 129 . 1 1 12 12 ARG HA H 1 4.032 0.000 . 1 . . . . 12 ARG HA . 15658 1 130 . 1 1 12 12 ARG HB2 H 1 2.028 0.000 . 1 . . . . 12 ARG HB2 . 15658 1 131 . 1 1 12 12 ARG HB3 H 1 2.028 0.000 . 1 . . . . 12 ARG HB3 . 15658 1 132 . 1 1 12 12 ARG HD2 H 1 3.365 0.000 . 2 . . . . 12 ARG HD2 . 15658 1 133 . 1 1 12 12 ARG HD3 H 1 3.311 0.000 . 2 . . . . 12 ARG HD3 . 15658 1 134 . 1 1 12 12 ARG HE H 1 7.512 0.000 . 1 . . . . 12 ARG HE . 15658 1 135 . 1 1 12 12 ARG HG2 H 1 1.926 0.000 . 2 . . . . 12 ARG HG2 . 15658 1 136 . 1 1 12 12 ARG HG3 H 1 1.689 0.000 . 2 . . . . 12 ARG HG3 . 15658 1 137 . 1 1 12 12 ARG C C 13 178.409 0.000 . 1 . . . . 12 ARG C . 15658 1 138 . 1 1 12 12 ARG CA C 13 59.807 0.000 . 1 . . . . 12 ARG CA . 15658 1 139 . 1 1 12 12 ARG CB C 13 30.400 0.000 . 1 . . . . 12 ARG CB . 15658 1 140 . 1 1 12 12 ARG CD C 13 43.676 0.000 . 1 . . . . 12 ARG CD . 15658 1 141 . 1 1 12 12 ARG CG C 13 28.316 0.000 . 1 . . . . 12 ARG CG . 15658 1 142 . 1 1 12 12 ARG CZ C 13 159.636 0.000 . 1 . . . . 12 ARG CZ . 15658 1 143 . 1 1 12 12 ARG N N 15 115.515 0.000 . 1 . . . . 12 ARG N . 15658 1 144 . 1 1 12 12 ARG NE N 15 85.019 0.000 . 1 . . . . 12 ARG NE . 15658 1 145 . 1 1 13 13 ALA H H 1 7.703 0.000 . 1 . . . . 13 ALA H . 15658 1 146 . 1 1 13 13 ALA HA H 1 4.400 0.000 . 1 . . . . 13 ALA HA . 15658 1 147 . 1 1 13 13 ALA HB1 H 1 1.670 0.000 . 1 . . . . 13 ALA HB1 . 15658 1 148 . 1 1 13 13 ALA HB2 H 1 1.670 0.000 . 1 . . . . 13 ALA HB2 . 15658 1 149 . 1 1 13 13 ALA HB3 H 1 1.670 0.000 . 1 . . . . 13 ALA HB3 . 15658 1 150 . 1 1 13 13 ALA C C 13 180.045 0.000 . 1 . . . . 13 ALA C . 15658 1 151 . 1 1 13 13 ALA CA C 13 55.057 0.000 . 1 . . . . 13 ALA CA . 15658 1 152 . 1 1 13 13 ALA CB C 13 18.588 0.000 . 1 . . . . 13 ALA CB . 15658 1 153 . 1 1 13 13 ALA N N 15 119.882 0.000 . 1 . . . . 13 ALA N . 15658 1 154 . 1 1 14 14 LEU H H 1 8.400 0.000 . 1 . . . . 14 LEU H . 15658 1 155 . 1 1 14 14 LEU HA H 1 4.403 0.000 . 1 . . . . 14 LEU HA . 15658 1 156 . 1 1 14 14 LEU HB2 H 1 1.990 0.000 . 2 . . . . 14 LEU HB2 . 15658 1 157 . 1 1 14 14 LEU HB3 H 1 1.443 0.000 . 2 . . . . 14 LEU HB3 . 15658 1 158 . 1 1 14 14 LEU HD11 H 1 0.766 0.000 . 2 . . . . 14 LEU HD11 . 15658 1 159 . 1 1 14 14 LEU HD12 H 1 0.766 0.000 . 2 . . . . 14 LEU HD12 . 15658 1 160 . 1 1 14 14 LEU HD13 H 1 0.766 0.000 . 2 . . . . 14 LEU HD13 . 15658 1 161 . 1 1 14 14 LEU HD21 H 1 0.898 0.000 . 2 . . . . 14 LEU HD21 . 15658 1 162 . 1 1 14 14 LEU HD22 H 1 0.898 0.000 . 2 . . . . 14 LEU HD22 . 15658 1 163 . 1 1 14 14 LEU HD23 H 1 0.898 0.000 . 2 . . . . 14 LEU HD23 . 15658 1 164 . 1 1 14 14 LEU HG H 1 1.882 0.000 . 1 . . . . 14 LEU HG . 15658 1 165 . 1 1 14 14 LEU C C 13 180.467 0.000 . 1 . . . . 14 LEU C . 15658 1 166 . 1 1 14 14 LEU CA C 13 57.612 0.000 . 1 . . . . 14 LEU CA . 15658 1 167 . 1 1 14 14 LEU CB C 13 41.984 0.000 . 1 . . . . 14 LEU CB . 15658 1 168 . 1 1 14 14 LEU CD1 C 13 23.297 0.000 . 2 . . . . 14 LEU CD1 . 15658 1 169 . 1 1 14 14 LEU CD2 C 13 26.662 0.000 . 2 . . . . 14 LEU CD2 . 15658 1 170 . 1 1 14 14 LEU CG C 13 27.176 0.000 . 1 . . . . 14 LEU CG . 15658 1 171 . 1 1 14 14 LEU N N 15 119.066 0.000 . 1 . . . . 14 LEU N . 15658 1 172 . 1 1 15 15 VAL H H 1 8.464 0.000 . 1 . . . . 15 VAL H . 15658 1 173 . 1 1 15 15 VAL HA H 1 3.930 0.000 . 1 . . . . 15 VAL HA . 15658 1 174 . 1 1 15 15 VAL HB H 1 2.272 0.000 . 1 . . . . 15 VAL HB . 15658 1 175 . 1 1 15 15 VAL HG11 H 1 1.115 0.000 . 2 . . . . 15 VAL HG11 . 15658 1 176 . 1 1 15 15 VAL HG12 H 1 1.115 0.000 . 2 . . . . 15 VAL HG12 . 15658 1 177 . 1 1 15 15 VAL HG13 H 1 1.115 0.000 . 2 . . . . 15 VAL HG13 . 15658 1 178 . 1 1 15 15 VAL HG21 H 1 1.039 0.000 . 2 . . . . 15 VAL HG21 . 15658 1 179 . 1 1 15 15 VAL HG22 H 1 1.039 0.000 . 2 . . . . 15 VAL HG22 . 15658 1 180 . 1 1 15 15 VAL HG23 H 1 1.039 0.000 . 2 . . . . 15 VAL HG23 . 15658 1 181 . 1 1 15 15 VAL C C 13 178.909 0.000 . 1 . . . . 15 VAL C . 15658 1 182 . 1 1 15 15 VAL CA C 13 66.059 0.000 . 1 . . . . 15 VAL CA . 15658 1 183 . 1 1 15 15 VAL CB C 13 32.088 0.000 . 1 . . . . 15 VAL CB . 15658 1 184 . 1 1 15 15 VAL CG1 C 13 22.691 0.000 . 2 . . . . 15 VAL CG1 . 15658 1 185 . 1 1 15 15 VAL CG2 C 13 21.429 0.000 . 2 . . . . 15 VAL CG2 . 15658 1 186 . 1 1 15 15 VAL N N 15 120.350 0.000 . 1 . . . . 15 VAL N . 15658 1 187 . 1 1 16 16 GLU H H 1 8.216 0.000 . 1 . . . . 16 GLU H . 15658 1 188 . 1 1 16 16 GLU HA H 1 4.206 0.000 . 1 . . . . 16 GLU HA . 15658 1 189 . 1 1 16 16 GLU HB2 H 1 2.263 0.000 . 2 . . . . 16 GLU HB2 . 15658 1 190 . 1 1 16 16 GLU HB3 H 1 2.140 0.000 . 2 . . . . 16 GLU HB3 . 15658 1 191 . 1 1 16 16 GLU HG2 H 1 2.624 0.000 . 2 . . . . 16 GLU HG2 . 15658 1 192 . 1 1 16 16 GLU HG3 H 1 2.399 0.000 . 2 . . . . 16 GLU HG3 . 15658 1 193 . 1 1 16 16 GLU C C 13 178.471 0.000 . 1 . . . . 16 GLU C . 15658 1 194 . 1 1 16 16 GLU CA C 13 58.906 0.000 . 1 . . . . 16 GLU CA . 15658 1 195 . 1 1 16 16 GLU CB C 13 29.889 0.000 . 1 . . . . 16 GLU CB . 15658 1 196 . 1 1 16 16 GLU CG C 13 36.742 0.000 . 1 . . . . 16 GLU CG . 15658 1 197 . 1 1 16 16 GLU N N 15 119.790 0.000 . 1 . . . . 16 GLU N . 15658 1 198 . 1 1 17 17 SER H H 1 7.806 0.000 . 1 . . . . 17 SER H . 15658 1 199 . 1 1 17 17 SER HA H 1 4.565 0.000 . 1 . . . . 17 SER HA . 15658 1 200 . 1 1 17 17 SER HB2 H 1 4.139 0.000 . 2 . . . . 17 SER HB2 . 15658 1 201 . 1 1 17 17 SER HB3 H 1 4.056 0.000 . 2 . . . . 17 SER HB3 . 15658 1 202 . 1 1 17 17 SER C C 13 174.237 0.000 . 1 . . . . 17 SER C . 15658 1 203 . 1 1 17 17 SER CA C 13 59.862 0.000 . 1 . . . . 17 SER CA . 15658 1 204 . 1 1 17 17 SER CB C 13 64.144 0.000 . 1 . . . . 17 SER CB . 15658 1 205 . 1 1 17 17 SER N N 15 113.694 0.000 . 1 . . . . 17 SER N . 15658 1 206 . 1 1 18 18 ALA H H 1 7.818 0.000 . 1 . . . . 18 ALA H . 15658 1 207 . 1 1 18 18 ALA HA H 1 4.361 0.000 . 1 . . . . 18 ALA HA . 15658 1 208 . 1 1 18 18 ALA HB1 H 1 1.543 0.000 . 1 . . . . 18 ALA HB1 . 15658 1 209 . 1 1 18 18 ALA HB2 H 1 1.543 0.000 . 1 . . . . 18 ALA HB2 . 15658 1 210 . 1 1 18 18 ALA HB3 H 1 1.543 0.000 . 1 . . . . 18 ALA HB3 . 15658 1 211 . 1 1 18 18 ALA C C 13 178.223 0.000 . 1 . . . . 18 ALA C . 15658 1 212 . 1 1 18 18 ALA CA C 13 53.098 0.000 . 1 . . . . 18 ALA CA . 15658 1 213 . 1 1 18 18 ALA CB C 13 19.727 0.000 . 1 . . . . 18 ALA CB . 15658 1 214 . 1 1 18 18 ALA N N 15 123.180 0.000 . 1 . . . . 18 ALA N . 15658 1 215 . 1 1 19 19 GLY H H 1 8.240 0.000 . 1 . . . . 19 GLY H . 15658 1 216 . 1 1 19 19 GLY HA2 H 1 4.059 0.000 . 1 . . . . 19 GLY HA2 . 15658 1 217 . 1 1 19 19 GLY HA3 H 1 4.059 0.000 . 1 . . . . 19 GLY HA3 . 15658 1 218 . 1 1 19 19 GLY C C 13 174.373 0.000 . 1 . . . . 19 GLY C . 15658 1 219 . 1 1 19 19 GLY CA C 13 45.593 0.000 . 1 . . . . 19 GLY CA . 15658 1 220 . 1 1 19 19 GLY N N 15 107.428 0.000 . 1 . . . . 19 GLY N . 15658 1 221 . 1 1 20 20 GLU H H 1 8.474 0.000 . 1 . . . . 20 GLU H . 15658 1 222 . 1 1 20 20 GLU HA H 1 4.474 0.000 . 1 . . . . 20 GLU HA . 15658 1 223 . 1 1 20 20 GLU HB2 H 1 2.237 0.000 . 2 . . . . 20 GLU HB2 . 15658 1 224 . 1 1 20 20 GLU HB3 H 1 2.073 0.000 . 2 . . . . 20 GLU HB3 . 15658 1 225 . 1 1 20 20 GLU HG2 H 1 2.408 0.000 . 1 . . . . 20 GLU HG2 . 15658 1 226 . 1 1 20 20 GLU HG3 H 1 2.408 0.000 . 1 . . . . 20 GLU HG3 . 15658 1 227 . 1 1 20 20 GLU C C 13 176.806 0.000 . 1 . . . . 20 GLU C . 15658 1 228 . 1 1 20 20 GLU CA C 13 56.861 0.000 . 1 . . . . 20 GLU CA . 15658 1 229 . 1 1 20 20 GLU CB C 13 29.999 0.000 . 1 . . . . 20 GLU CB . 15658 1 230 . 1 1 20 20 GLU CG C 13 35.763 0.000 . 1 . . . . 20 GLU CG . 15658 1 231 . 1 1 20 20 GLU N N 15 120.346 0.000 . 1 . . . . 20 GLU N . 15658 1 232 . 1 1 21 21 THR H H 1 8.242 0.000 . 1 . . . . 21 THR H . 15658 1 233 . 1 1 21 21 THR HA H 1 4.512 0.000 . 1 . . . . 21 THR HA . 15658 1 234 . 1 1 21 21 THR HB H 1 4.373 0.000 . 1 . . . . 21 THR HB . 15658 1 235 . 1 1 21 21 THR HG21 H 1 1.244 0.000 . 1 . . . . 21 THR HG21 . 15658 1 236 . 1 1 21 21 THR HG22 H 1 1.244 0.000 . 1 . . . . 21 THR HG22 . 15658 1 237 . 1 1 21 21 THR HG23 H 1 1.244 0.000 . 1 . . . . 21 THR HG23 . 15658 1 238 . 1 1 21 21 THR C C 13 174.519 0.000 . 1 . . . . 21 THR C . 15658 1 239 . 1 1 21 21 THR CA C 13 61.893 0.000 . 1 . . . . 21 THR CA . 15658 1 240 . 1 1 21 21 THR CB C 13 70.296 0.000 . 1 . . . . 21 THR CB . 15658 1 241 . 1 1 21 21 THR CG2 C 13 21.611 0.000 . 1 . . . . 21 THR CG2 . 15658 1 242 . 1 1 21 21 THR N N 15 114.004 0.000 . 1 . . . . 21 THR N . 15658 1 243 . 1 1 22 22 ASP H H 1 8.488 0.000 . 1 . . . . 22 ASP H . 15658 1 244 . 1 1 22 22 ASP HA H 1 4.726 0.000 . 1 . . . . 22 ASP HA . 15658 1 245 . 1 1 22 22 ASP HB2 H 1 2.838 0.000 . 1 . . . . 22 ASP HB2 . 15658 1 246 . 1 1 22 22 ASP HB3 H 1 2.838 0.000 . 1 . . . . 22 ASP HB3 . 15658 1 247 . 1 1 22 22 ASP C C 13 176.819 0.000 . 1 . . . . 22 ASP C . 15658 1 248 . 1 1 22 22 ASP CA C 13 54.807 0.000 . 1 . . . . 22 ASP CA . 15658 1 249 . 1 1 22 22 ASP CB C 13 40.960 0.000 . 1 . . . . 22 ASP CB . 15658 1 250 . 1 1 22 22 ASP N N 15 122.124 0.000 . 1 . . . . 22 ASP N . 15658 1 251 . 1 1 23 23 GLY H H 1 8.488 0.000 . 1 . . . . 23 GLY H . 15658 1 252 . 1 1 23 23 GLY HA2 H 1 4.072 0.000 . 1 . . . . 23 GLY HA2 . 15658 1 253 . 1 1 23 23 GLY HA3 H 1 4.072 0.000 . 1 . . . . 23 GLY HA3 . 15658 1 254 . 1 1 23 23 GLY C C 13 174.769 0.000 . 1 . . . . 23 GLY C . 15658 1 255 . 1 1 23 23 GLY CA C 13 45.820 0.000 . 1 . . . . 23 GLY CA . 15658 1 256 . 1 1 23 23 GLY N N 15 109.356 0.000 . 1 . . . . 23 GLY N . 15658 1 257 . 1 1 24 24 THR H H 1 8.132 0.000 . 1 . . . . 24 THR H . 15658 1 258 . 1 1 24 24 THR HA H 1 4.331 0.000 . 1 . . . . 24 THR HA . 15658 1 259 . 1 1 24 24 THR HB H 1 4.227 0.000 . 1 . . . . 24 THR HB . 15658 1 260 . 1 1 24 24 THR HG21 H 1 1.280 0.000 . 1 . . . . 24 THR HG21 . 15658 1 261 . 1 1 24 24 THR HG22 H 1 1.280 0.000 . 1 . . . . 24 THR HG22 . 15658 1 262 . 1 1 24 24 THR HG23 H 1 1.280 0.000 . 1 . . . . 24 THR HG23 . 15658 1 263 . 1 1 24 24 THR C C 13 174.212 0.000 . 1 . . . . 24 THR C . 15658 1 264 . 1 1 24 24 THR CA C 13 63.129 0.000 . 1 . . . . 24 THR CA . 15658 1 265 . 1 1 24 24 THR CB C 13 70.050 0.000 . 1 . . . . 24 THR CB . 15658 1 266 . 1 1 24 24 THR CG2 C 13 21.693 0.000 . 1 . . . . 24 THR CG2 . 15658 1 267 . 1 1 24 24 THR N N 15 115.847 0.000 . 1 . . . . 24 THR N . 15658 1 268 . 1 1 25 25 ASP H H 1 8.604 0.000 . 1 . . . . 25 ASP H . 15658 1 269 . 1 1 25 25 ASP HA H 1 4.711 0.000 . 1 . . . . 25 ASP HA . 15658 1 270 . 1 1 25 25 ASP HB2 H 1 2.885 0.000 . 2 . . . . 25 ASP HB2 . 15658 1 271 . 1 1 25 25 ASP HB3 H 1 2.760 0.000 . 2 . . . . 25 ASP HB3 . 15658 1 272 . 1 1 25 25 ASP C C 13 176.149 0.000 . 1 . . . . 25 ASP C . 15658 1 273 . 1 1 25 25 ASP CA C 13 54.526 0.000 . 1 . . . . 25 ASP CA . 15658 1 274 . 1 1 25 25 ASP CB C 13 41.034 0.000 . 1 . . . . 25 ASP CB . 15658 1 275 . 1 1 25 25 ASP N N 15 123.706 0.000 . 1 . . . . 25 ASP N . 15658 1 276 . 1 1 26 26 LEU H H 1 8.455 0.000 . 1 . . . . 26 LEU H . 15658 1 277 . 1 1 26 26 LEU HA H 1 4.363 0.000 . 1 . . . . 26 LEU HA . 15658 1 278 . 1 1 26 26 LEU HB2 H 1 1.453 0.000 . 2 . . . . 26 LEU HB2 . 15658 1 279 . 1 1 26 26 LEU HB3 H 1 1.231 0.000 . 2 . . . . 26 LEU HB3 . 15658 1 280 . 1 1 26 26 LEU HD11 H 1 0.696 0.000 . 2 . . . . 26 LEU HD11 . 15658 1 281 . 1 1 26 26 LEU HD12 H 1 0.696 0.000 . 2 . . . . 26 LEU HD12 . 15658 1 282 . 1 1 26 26 LEU HD13 H 1 0.696 0.000 . 2 . . . . 26 LEU HD13 . 15658 1 283 . 1 1 26 26 LEU HD21 H 1 0.802 0.000 . 2 . . . . 26 LEU HD21 . 15658 1 284 . 1 1 26 26 LEU HD22 H 1 0.802 0.000 . 2 . . . . 26 LEU HD22 . 15658 1 285 . 1 1 26 26 LEU HD23 H 1 0.802 0.000 . 2 . . . . 26 LEU HD23 . 15658 1 286 . 1 1 26 26 LEU HG H 1 1.579 0.000 . 1 . . . . 26 LEU HG . 15658 1 287 . 1 1 26 26 LEU C C 13 176.357 0.000 . 1 . . . . 26 LEU C . 15658 1 288 . 1 1 26 26 LEU CA C 13 54.258 0.000 . 1 . . . . 26 LEU CA . 15658 1 289 . 1 1 26 26 LEU CB C 13 41.147 0.000 . 1 . . . . 26 LEU CB . 15658 1 290 . 1 1 26 26 LEU CD1 C 13 23.314 0.000 . 2 . . . . 26 LEU CD1 . 15658 1 291 . 1 1 26 26 LEU CD2 C 13 26.221 0.000 . 2 . . . . 26 LEU CD2 . 15658 1 292 . 1 1 26 26 LEU CG C 13 26.809 0.000 . 1 . . . . 26 LEU CG . 15658 1 293 . 1 1 26 26 LEU N N 15 123.592 0.000 . 1 . . . . 26 LEU N . 15658 1 294 . 1 1 27 27 SER H H 1 8.212 0.000 . 1 . . . . 27 SER H . 15658 1 295 . 1 1 27 27 SER HA H 1 4.301 0.000 . 1 . . . . 27 SER HA . 15658 1 296 . 1 1 27 27 SER HB2 H 1 4.030 0.000 . 2 . . . . 27 SER HB2 . 15658 1 297 . 1 1 27 27 SER HB3 H 1 3.976 0.000 . 2 . . . . 27 SER HB3 . 15658 1 298 . 1 1 27 27 SER C C 13 175.044 0.000 . 1 . . . . 27 SER C . 15658 1 299 . 1 1 27 27 SER CA C 13 59.941 0.000 . 1 . . . . 27 SER CA . 15658 1 300 . 1 1 27 27 SER CB C 13 64.297 0.000 . 1 . . . . 27 SER CB . 15658 1 301 . 1 1 27 27 SER N N 15 115.058 0.000 . 1 . . . . 27 SER N . 15658 1 302 . 1 1 28 28 GLY H H 1 8.562 0.000 . 1 . . . . 28 GLY H . 15658 1 303 . 1 1 28 28 GLY HA2 H 1 4.246 0.000 . 2 . . . . 28 GLY HA2 . 15658 1 304 . 1 1 28 28 GLY HA3 H 1 3.876 0.000 . 2 . . . . 28 GLY HA3 . 15658 1 305 . 1 1 28 28 GLY C C 13 174.247 0.000 . 1 . . . . 28 GLY C . 15658 1 306 . 1 1 28 28 GLY CA C 13 45.498 0.000 . 1 . . . . 28 GLY CA . 15658 1 307 . 1 1 28 28 GLY N N 15 111.356 0.000 . 1 . . . . 28 GLY N . 15658 1 308 . 1 1 29 29 ASP H H 1 8.669 0.000 . 1 . . . . 29 ASP H . 15658 1 309 . 1 1 29 29 ASP HA H 1 4.848 0.000 . 1 . . . . 29 ASP HA . 15658 1 310 . 1 1 29 29 ASP HB2 H 1 2.890 0.000 . 2 . . . . 29 ASP HB2 . 15658 1 311 . 1 1 29 29 ASP HB3 H 1 2.677 0.000 . 2 . . . . 29 ASP HB3 . 15658 1 312 . 1 1 29 29 ASP C C 13 176.435 0.000 . 1 . . . . 29 ASP C . 15658 1 313 . 1 1 29 29 ASP CA C 13 54.349 0.000 . 1 . . . . 29 ASP CA . 15658 1 314 . 1 1 29 29 ASP CB C 13 39.719 0.000 . 1 . . . . 29 ASP CB . 15658 1 315 . 1 1 29 29 ASP N N 15 123.225 0.000 . 1 . . . . 29 ASP N . 15658 1 316 . 1 1 30 30 PHE H H 1 8.046 0.000 . 1 . . . . 30 PHE H . 15658 1 317 . 1 1 30 30 PHE HA H 1 4.744 0.000 . 1 . . . . 30 PHE HA . 15658 1 318 . 1 1 30 30 PHE HB2 H 1 3.290 0.000 . 2 . . . . 30 PHE HB2 . 15658 1 319 . 1 1 30 30 PHE HB3 H 1 3.014 0.000 . 2 . . . . 30 PHE HB3 . 15658 1 320 . 1 1 30 30 PHE HD1 H 1 7.309 0.000 . 3 . . . . 30 PHE HD1 . 15658 1 321 . 1 1 30 30 PHE HD2 H 1 7.309 0.000 . 3 . . . . 30 PHE HD2 . 15658 1 322 . 1 1 30 30 PHE HE1 H 1 7.216 0.000 . 3 . . . . 30 PHE HE1 . 15658 1 323 . 1 1 30 30 PHE HE2 H 1 7.216 0.000 . 3 . . . . 30 PHE HE2 . 15658 1 324 . 1 1 30 30 PHE HZ H 1 7.349 0.000 . 1 . . . . 30 PHE HZ . 15658 1 325 . 1 1 30 30 PHE C C 13 175.459 0.000 . 1 . . . . 30 PHE C . 15658 1 326 . 1 1 30 30 PHE CA C 13 57.654 0.000 . 1 . . . . 30 PHE CA . 15658 1 327 . 1 1 30 30 PHE CB C 13 40.512 0.000 . 1 . . . . 30 PHE CB . 15658 1 328 . 1 1 30 30 PHE CD1 C 13 132.260 0.000 . 3 . . . . 30 PHE CD1 . 15658 1 329 . 1 1 30 30 PHE CD2 C 13 132.260 0.000 . 3 . . . . 30 PHE CD2 . 15658 1 330 . 1 1 30 30 PHE CE1 C 13 130.385 0.000 . 3 . . . . 30 PHE CE1 . 15658 1 331 . 1 1 30 30 PHE CE2 C 13 130.385 0.000 . 3 . . . . 30 PHE CE2 . 15658 1 332 . 1 1 30 30 PHE CZ C 13 128.725 0.000 . 1 . . . . 30 PHE CZ . 15658 1 333 . 1 1 30 30 PHE N N 15 122.138 0.000 . 1 . . . . 30 PHE N . 15658 1 334 . 1 1 31 31 LEU H H 1 7.508 0.000 . 1 . . . . 31 LEU H . 15658 1 335 . 1 1 31 31 LEU HA H 1 3.302 0.000 . 1 . . . . 31 LEU HA . 15658 1 336 . 1 1 31 31 LEU HB2 H 1 1.630 0.000 . 2 . . . . 31 LEU HB2 . 15658 1 337 . 1 1 31 31 LEU HB3 H 1 1.026 0.000 . 2 . . . . 31 LEU HB3 . 15658 1 338 . 1 1 31 31 LEU HD11 H 1 0.456 0.000 . 2 . . . . 31 LEU HD11 . 15658 1 339 . 1 1 31 31 LEU HD12 H 1 0.456 0.000 . 2 . . . . 31 LEU HD12 . 15658 1 340 . 1 1 31 31 LEU HD13 H 1 0.456 0.000 . 2 . . . . 31 LEU HD13 . 15658 1 341 . 1 1 31 31 LEU HD21 H 1 0.781 0.000 . 2 . . . . 31 LEU HD21 . 15658 1 342 . 1 1 31 31 LEU HD22 H 1 0.781 0.000 . 2 . . . . 31 LEU HD22 . 15658 1 343 . 1 1 31 31 LEU HD23 H 1 0.781 0.000 . 2 . . . . 31 LEU HD23 . 15658 1 344 . 1 1 31 31 LEU HG H 1 1.193 0.000 . 1 . . . . 31 LEU HG . 15658 1 345 . 1 1 31 31 LEU C C 13 176.423 0.000 . 1 . . . . 31 LEU C . 15658 1 346 . 1 1 31 31 LEU CA C 13 57.952 0.000 . 1 . . . . 31 LEU CA . 15658 1 347 . 1 1 31 31 LEU CB C 13 42.158 0.000 . 1 . . . . 31 LEU CB . 15658 1 348 . 1 1 31 31 LEU CD1 C 13 23.746 0.000 . 2 . . . . 31 LEU CD1 . 15658 1 349 . 1 1 31 31 LEU CD2 C 13 25.356 0.000 . 2 . . . . 31 LEU CD2 . 15658 1 350 . 1 1 31 31 LEU CG C 13 26.979 0.000 . 1 . . . . 31 LEU CG . 15658 1 351 . 1 1 31 31 LEU N N 15 118.873 0.000 . 1 . . . . 31 LEU N . 15658 1 352 . 1 1 32 32 ASP H H 1 8.049 0.000 . 1 . . . . 32 ASP H . 15658 1 353 . 1 1 32 32 ASP HA H 1 5.045 0.000 . 1 . . . . 32 ASP HA . 15658 1 354 . 1 1 32 32 ASP HB2 H 1 3.031 0.000 . 2 . . . . 32 ASP HB2 . 15658 1 355 . 1 1 32 32 ASP HB3 H 1 2.356 0.000 . 2 . . . . 32 ASP HB3 . 15658 1 356 . 1 1 32 32 ASP C C 13 175.996 0.000 . 1 . . . . 32 ASP C . 15658 1 357 . 1 1 32 32 ASP CA C 13 53.854 0.000 . 1 . . . . 32 ASP CA . 15658 1 358 . 1 1 32 32 ASP CB C 13 41.811 0.000 . 1 . . . . 32 ASP CB . 15658 1 359 . 1 1 32 32 ASP N N 15 111.800 0.000 . 1 . . . . 32 ASP N . 15658 1 360 . 1 1 33 33 LEU H H 1 7.206 0.000 . 1 . . . . 33 LEU H . 15658 1 361 . 1 1 33 33 LEU HA H 1 4.312 0.000 . 1 . . . . 33 LEU HA . 15658 1 362 . 1 1 33 33 LEU HB2 H 1 1.777 0.000 . 2 . . . . 33 LEU HB2 . 15658 1 363 . 1 1 33 33 LEU HB3 H 1 1.407 0.000 . 2 . . . . 33 LEU HB3 . 15658 1 364 . 1 1 33 33 LEU HD11 H 1 0.957 0.000 . 2 . . . . 33 LEU HD11 . 15658 1 365 . 1 1 33 33 LEU HD12 H 1 0.957 0.000 . 2 . . . . 33 LEU HD12 . 15658 1 366 . 1 1 33 33 LEU HD13 H 1 0.957 0.000 . 2 . . . . 33 LEU HD13 . 15658 1 367 . 1 1 33 33 LEU HD21 H 1 1.064 0.000 . 2 . . . . 33 LEU HD21 . 15658 1 368 . 1 1 33 33 LEU HD22 H 1 1.064 0.000 . 2 . . . . 33 LEU HD22 . 15658 1 369 . 1 1 33 33 LEU HD23 H 1 1.064 0.000 . 2 . . . . 33 LEU HD23 . 15658 1 370 . 1 1 33 33 LEU HG H 1 1.778 0.000 . 1 . . . . 33 LEU HG . 15658 1 371 . 1 1 33 33 LEU C C 13 174.837 0.000 . 1 . . . . 33 LEU C . 15658 1 372 . 1 1 33 33 LEU CA C 13 54.482 0.000 . 1 . . . . 33 LEU CA . 15658 1 373 . 1 1 33 33 LEU CB C 13 42.471 0.000 . 1 . . . . 33 LEU CB . 15658 1 374 . 1 1 33 33 LEU CD1 C 13 22.379 0.000 . 2 . . . . 33 LEU CD1 . 15658 1 375 . 1 1 33 33 LEU CD2 C 13 26.149 0.000 . 2 . . . . 33 LEU CD2 . 15658 1 376 . 1 1 33 33 LEU CG C 13 27.032 0.000 . 1 . . . . 33 LEU CG . 15658 1 377 . 1 1 33 33 LEU N N 15 122.076 0.000 . 1 . . . . 33 LEU N . 15658 1 378 . 1 1 34 34 ARG H H 1 8.459 0.000 . 1 . . . . 34 ARG H . 15658 1 379 . 1 1 34 34 ARG HA H 1 4.733 0.000 . 1 . . . . 34 ARG HA . 15658 1 380 . 1 1 34 34 ARG HB2 H 1 2.180 0.000 . 2 . . . . 34 ARG HB2 . 15658 1 381 . 1 1 34 34 ARG HB3 H 1 1.860 0.000 . 2 . . . . 34 ARG HB3 . 15658 1 382 . 1 1 34 34 ARG HD2 H 1 3.443 0.000 . 2 . . . . 34 ARG HD2 . 15658 1 383 . 1 1 34 34 ARG HD3 H 1 3.350 0.000 . 2 . . . . 34 ARG HD3 . 15658 1 384 . 1 1 34 34 ARG HE H 1 7.990 0.000 . 1 . . . . 34 ARG HE . 15658 1 385 . 1 1 34 34 ARG HG2 H 1 1.941 0.000 . 2 . . . . 34 ARG HG2 . 15658 1 386 . 1 1 34 34 ARG HG3 H 1 1.622 0.000 . 2 . . . . 34 ARG HG3 . 15658 1 387 . 1 1 34 34 ARG C C 13 179.790 0.000 . 1 . . . . 34 ARG C . 15658 1 388 . 1 1 34 34 ARG CA C 13 55.419 0.000 . 1 . . . . 34 ARG CA . 15658 1 389 . 1 1 34 34 ARG CB C 13 30.061 0.000 . 1 . . . . 34 ARG CB . 15658 1 390 . 1 1 34 34 ARG CD C 13 43.574 0.000 . 1 . . . . 34 ARG CD . 15658 1 391 . 1 1 34 34 ARG CG C 13 28.364 0.000 . 1 . . . . 34 ARG CG . 15658 1 392 . 1 1 34 34 ARG CZ C 13 159.949 0.000 . 1 . . . . 34 ARG CZ . 15658 1 393 . 1 1 34 34 ARG N N 15 116.161 0.000 . 1 . . . . 34 ARG N . 15658 1 394 . 1 1 34 34 ARG NE N 15 85.110 0.000 . 1 . . . . 34 ARG NE . 15658 1 395 . 1 1 35 35 PHE H H 1 8.449 0.000 . 1 . . . . 35 PHE H . 15658 1 396 . 1 1 35 35 PHE HA H 1 4.372 0.000 . 1 . . . . 35 PHE HA . 15658 1 397 . 1 1 35 35 PHE HB2 H 1 3.594 0.000 . 2 . . . . 35 PHE HB2 . 15658 1 398 . 1 1 35 35 PHE HB3 H 1 3.090 0.000 . 2 . . . . 35 PHE HB3 . 15658 1 399 . 1 1 35 35 PHE HD1 H 1 7.114 0.000 . 3 . . . . 35 PHE HD1 . 15658 1 400 . 1 1 35 35 PHE HD2 H 1 7.114 0.000 . 3 . . . . 35 PHE HD2 . 15658 1 401 . 1 1 35 35 PHE HE1 H 1 6.924 0.000 . 3 . . . . 35 PHE HE1 . 15658 1 402 . 1 1 35 35 PHE HE2 H 1 6.924 0.000 . 3 . . . . 35 PHE HE2 . 15658 1 403 . 1 1 35 35 PHE HZ H 1 6.887 0.000 . 1 . . . . 35 PHE HZ . 15658 1 404 . 1 1 35 35 PHE C C 13 178.734 0.000 . 1 . . . . 35 PHE C . 15658 1 405 . 1 1 35 35 PHE CA C 13 63.191 0.000 . 1 . . . . 35 PHE CA . 15658 1 406 . 1 1 35 35 PHE CB C 13 38.009 0.000 . 1 . . . . 35 PHE CB . 15658 1 407 . 1 1 35 35 PHE CD1 C 13 131.092 0.000 . 3 . . . . 35 PHE CD1 . 15658 1 408 . 1 1 35 35 PHE CD2 C 13 131.092 0.000 . 3 . . . . 35 PHE CD2 . 15658 1 409 . 1 1 35 35 PHE CE1 C 13 130.938 0.000 . 3 . . . . 35 PHE CE1 . 15658 1 410 . 1 1 35 35 PHE CE2 C 13 130.938 0.000 . 3 . . . . 35 PHE CE2 . 15658 1 411 . 1 1 35 35 PHE CZ C 13 127.610 0.000 . 1 . . . . 35 PHE CZ . 15658 1 412 . 1 1 35 35 PHE N N 15 123.172 0.000 . 1 . . . . 35 PHE N . 15658 1 413 . 1 1 36 36 GLU H H 1 9.562 0.000 . 1 . . . . 36 GLU H . 15658 1 414 . 1 1 36 36 GLU HA H 1 4.364 0.000 . 1 . . . . 36 GLU HA . 15658 1 415 . 1 1 36 36 GLU HB2 H 1 2.260 0.000 . 2 . . . . 36 GLU HB2 . 15658 1 416 . 1 1 36 36 GLU HB3 H 1 2.132 0.000 . 2 . . . . 36 GLU HB3 . 15658 1 417 . 1 1 36 36 GLU HG2 H 1 2.496 0.000 . 1 . . . . 36 GLU HG2 . 15658 1 418 . 1 1 36 36 GLU HG3 H 1 2.496 0.000 . 1 . . . . 36 GLU HG3 . 15658 1 419 . 1 1 36 36 GLU C C 13 178.577 0.000 . 1 . . . . 36 GLU C . 15658 1 420 . 1 1 36 36 GLU CA C 13 59.193 0.000 . 1 . . . . 36 GLU CA . 15658 1 421 . 1 1 36 36 GLU CB C 13 29.472 0.000 . 1 . . . . 36 GLU CB . 15658 1 422 . 1 1 36 36 GLU CG C 13 35.745 0.000 . 1 . . . . 36 GLU CG . 15658 1 423 . 1 1 36 36 GLU N N 15 117.072 0.000 . 1 . . . . 36 GLU N . 15658 1 424 . 1 1 37 37 ASP H H 1 7.547 0.000 . 1 . . . . 37 ASP H . 15658 1 425 . 1 1 37 37 ASP HA H 1 4.806 0.000 . 1 . . . . 37 ASP HA . 15658 1 426 . 1 1 37 37 ASP HB2 H 1 3.081 0.000 . 2 . . . . 37 ASP HB2 . 15658 1 427 . 1 1 37 37 ASP HB3 H 1 2.996 0.000 . 2 . . . . 37 ASP HB3 . 15658 1 428 . 1 1 37 37 ASP C C 13 177.919 0.000 . 1 . . . . 37 ASP C . 15658 1 429 . 1 1 37 37 ASP CA C 13 56.594 0.000 . 1 . . . . 37 ASP CA . 15658 1 430 . 1 1 37 37 ASP CB C 13 41.420 0.000 . 1 . . . . 37 ASP CB . 15658 1 431 . 1 1 37 37 ASP N N 15 118.313 0.000 . 1 . . . . 37 ASP N . 15658 1 432 . 1 1 38 38 ILE H H 1 7.710 0.000 . 1 . . . . 38 ILE H . 15658 1 433 . 1 1 38 38 ILE HA H 1 4.665 0.000 . 1 . . . . 38 ILE HA . 15658 1 434 . 1 1 38 38 ILE HB H 1 2.457 0.000 . 1 . . . . 38 ILE HB . 15658 1 435 . 1 1 38 38 ILE HD11 H 1 0.870 0.000 . 1 . . . . 38 ILE HD11 . 15658 1 436 . 1 1 38 38 ILE HD12 H 1 0.870 0.000 . 1 . . . . 38 ILE HD12 . 15658 1 437 . 1 1 38 38 ILE HD13 H 1 0.870 0.000 . 1 . . . . 38 ILE HD13 . 15658 1 438 . 1 1 38 38 ILE HG12 H 1 1.822 0.000 . 2 . . . . 38 ILE HG12 . 15658 1 439 . 1 1 38 38 ILE HG13 H 1 1.543 0.000 . 2 . . . . 38 ILE HG13 . 15658 1 440 . 1 1 38 38 ILE HG21 H 1 1.062 0.000 . 1 . . . . 38 ILE HG21 . 15658 1 441 . 1 1 38 38 ILE HG22 H 1 1.062 0.000 . 1 . . . . 38 ILE HG22 . 15658 1 442 . 1 1 38 38 ILE HG23 H 1 1.062 0.000 . 1 . . . . 38 ILE HG23 . 15658 1 443 . 1 1 38 38 ILE C C 13 176.061 0.000 . 1 . . . . 38 ILE C . 15658 1 444 . 1 1 38 38 ILE CA C 13 62.089 0.000 . 1 . . . . 38 ILE CA . 15658 1 445 . 1 1 38 38 ILE CB C 13 38.687 0.000 . 1 . . . . 38 ILE CB . 15658 1 446 . 1 1 38 38 ILE CD1 C 13 14.019 0.000 . 1 . . . . 38 ILE CD1 . 15658 1 447 . 1 1 38 38 ILE CG1 C 13 27.321 0.000 . 1 . . . . 38 ILE CG1 . 15658 1 448 . 1 1 38 38 ILE CG2 C 13 18.715 0.000 . 1 . . . . 38 ILE CG2 . 15658 1 449 . 1 1 38 38 ILE N N 15 112.854 0.000 . 1 . . . . 38 ILE N . 15658 1 450 . 1 1 39 39 GLY H H 1 7.715 0.000 . 1 . . . . 39 GLY H . 15658 1 451 . 1 1 39 39 GLY HA2 H 1 4.261 0.000 . 2 . . . . 39 GLY HA2 . 15658 1 452 . 1 1 39 39 GLY HA3 H 1 3.883 0.000 . 2 . . . . 39 GLY HA3 . 15658 1 453 . 1 1 39 39 GLY C C 13 174.472 0.000 . 1 . . . . 39 GLY C . 15658 1 454 . 1 1 39 39 GLY CA C 13 46.468 0.000 . 1 . . . . 39 GLY CA . 15658 1 455 . 1 1 39 39 GLY N N 15 107.046 0.000 . 1 . . . . 39 GLY N . 15658 1 456 . 1 1 40 40 TYR H H 1 8.056 0.000 . 1 . . . . 40 TYR H . 15658 1 457 . 1 1 40 40 TYR HA H 1 4.578 0.000 . 1 . . . . 40 TYR HA . 15658 1 458 . 1 1 40 40 TYR HB2 H 1 3.012 0.000 . 2 . . . . 40 TYR HB2 . 15658 1 459 . 1 1 40 40 TYR HB3 H 1 2.794 0.000 . 2 . . . . 40 TYR HB3 . 15658 1 460 . 1 1 40 40 TYR HD1 H 1 6.970 0.000 . 3 . . . . 40 TYR HD1 . 15658 1 461 . 1 1 40 40 TYR HD2 H 1 6.970 0.000 . 3 . . . . 40 TYR HD2 . 15658 1 462 . 1 1 40 40 TYR HE1 H 1 6.741 0.000 . 3 . . . . 40 TYR HE1 . 15658 1 463 . 1 1 40 40 TYR HE2 H 1 6.741 0.000 . 3 . . . . 40 TYR HE2 . 15658 1 464 . 1 1 40 40 TYR C C 13 174.442 0.000 . 1 . . . . 40 TYR C . 15658 1 465 . 1 1 40 40 TYR CA C 13 58.332 0.000 . 1 . . . . 40 TYR CA . 15658 1 466 . 1 1 40 40 TYR CB C 13 40.432 0.000 . 1 . . . . 40 TYR CB . 15658 1 467 . 1 1 40 40 TYR CD1 C 13 131.922 0.000 . 3 . . . . 40 TYR CD1 . 15658 1 468 . 1 1 40 40 TYR CD2 C 13 131.922 0.000 . 3 . . . . 40 TYR CD2 . 15658 1 469 . 1 1 40 40 TYR CE1 C 13 118.094 0.000 . 3 . . . . 40 TYR CE1 . 15658 1 470 . 1 1 40 40 TYR CE2 C 13 118.094 0.000 . 3 . . . . 40 TYR CE2 . 15658 1 471 . 1 1 40 40 TYR N N 15 121.616 0.000 . 1 . . . . 40 TYR N . 15658 1 472 . 1 1 41 41 ASP H H 1 7.964 0.000 . 1 . . . . 41 ASP H . 15658 1 473 . 1 1 41 41 ASP HA H 1 4.750 0.000 . 1 . . . . 41 ASP HA . 15658 1 474 . 1 1 41 41 ASP HB2 H 1 3.285 0.000 . 2 . . . . 41 ASP HB2 . 15658 1 475 . 1 1 41 41 ASP HB3 H 1 2.851 0.000 . 2 . . . . 41 ASP HB3 . 15658 1 476 . 1 1 41 41 ASP C C 13 175.795 0.000 . 1 . . . . 41 ASP C . 15658 1 477 . 1 1 41 41 ASP CA C 13 52.672 0.000 . 1 . . . . 41 ASP CA . 15658 1 478 . 1 1 41 41 ASP CB C 13 41.822 0.000 . 1 . . . . 41 ASP CB . 15658 1 479 . 1 1 41 41 ASP N N 15 123.524 0.000 . 1 . . . . 41 ASP N . 15658 1 480 . 1 1 42 42 SER H H 1 8.918 0.000 . 1 . . . . 42 PNS H . 15658 1 481 . 1 1 42 42 SER HA H 1 4.269 0.000 . 1 . . . . 42 PNS HA . 15658 1 482 . 1 1 42 42 SER HB2 H 1 4.191 0.000 . 2 . . . . 42 PNS HB2 . 15658 1 483 . 1 1 42 42 SER HB3 H 1 4.342 0.000 . 2 . . . . 42 PNS HB3 . 15658 1 484 . 1 1 42 42 SER C C 13 176.024 0.000 . 1 . . . . 42 PNS C . 15658 1 485 . 1 1 42 42 SER CA C 13 60.590 0.000 . 1 . . . . 42 PNS CA . 15658 1 486 . 1 1 42 42 SER CB C 13 65.972 0.000 . 1 . . . . 42 PNS CB . 15658 1 487 . 1 1 42 42 SER N N 15 113.991 0.000 . 1 . . . . 42 PNS N . 15658 1 488 . 1 1 43 43 LEU H H 1 7.789 0.000 . 1 . . . . 43 LEU H . 15658 1 489 . 1 1 43 43 LEU HA H 1 4.272 0.000 . 1 . . . . 43 LEU HA . 15658 1 490 . 1 1 43 43 LEU HB2 H 1 1.898 0.000 . 2 . . . . 43 LEU HB2 . 15658 1 491 . 1 1 43 43 LEU HB3 H 1 1.823 0.000 . 2 . . . . 43 LEU HB3 . 15658 1 492 . 1 1 43 43 LEU HD11 H 1 1.007 0.000 . 2 . . . . 43 LEU HD11 . 15658 1 493 . 1 1 43 43 LEU HD12 H 1 1.007 0.000 . 2 . . . . 43 LEU HD12 . 15658 1 494 . 1 1 43 43 LEU HD13 H 1 1.007 0.000 . 2 . . . . 43 LEU HD13 . 15658 1 495 . 1 1 43 43 LEU HD21 H 1 1.063 0.000 . 2 . . . . 43 LEU HD21 . 15658 1 496 . 1 1 43 43 LEU HD22 H 1 1.063 0.000 . 2 . . . . 43 LEU HD22 . 15658 1 497 . 1 1 43 43 LEU HD23 H 1 1.063 0.000 . 2 . . . . 43 LEU HD23 . 15658 1 498 . 1 1 43 43 LEU HG H 1 1.749 0.000 . 1 . . . . 43 LEU HG . 15658 1 499 . 1 1 43 43 LEU C C 13 179.119 0.000 . 1 . . . . 43 LEU C . 15658 1 500 . 1 1 43 43 LEU CA C 13 58.544 0.000 . 1 . . . . 43 LEU CA . 15658 1 501 . 1 1 43 43 LEU CB C 13 41.133 0.000 . 1 . . . . 43 LEU CB . 15658 1 502 . 1 1 43 43 LEU CD1 C 13 24.702 0.000 . 2 . . . . 43 LEU CD1 . 15658 1 503 . 1 1 43 43 LEU CD2 C 13 24.755 0.000 . 2 . . . . 43 LEU CD2 . 15658 1 504 . 1 1 43 43 LEU CG C 13 27.349 0.000 . 1 . . . . 43 LEU CG . 15658 1 505 . 1 1 43 43 LEU N N 15 124.005 0.000 . 1 . . . . 43 LEU N . 15658 1 506 . 1 1 44 44 ALA H H 1 8.137 0.000 . 1 . . . . 44 ALA H . 15658 1 507 . 1 1 44 44 ALA HA H 1 4.312 0.000 . 1 . . . . 44 ALA HA . 15658 1 508 . 1 1 44 44 ALA HB1 H 1 1.513 0.000 . 1 . . . . 44 ALA HB1 . 15658 1 509 . 1 1 44 44 ALA HB2 H 1 1.513 0.000 . 1 . . . . 44 ALA HB2 . 15658 1 510 . 1 1 44 44 ALA HB3 H 1 1.513 0.000 . 1 . . . . 44 ALA HB3 . 15658 1 511 . 1 1 44 44 ALA C C 13 181.832 0.000 . 1 . . . . 44 ALA C . 15658 1 512 . 1 1 44 44 ALA CA C 13 55.144 0.000 . 1 . . . . 44 ALA CA . 15658 1 513 . 1 1 44 44 ALA CB C 13 18.674 0.000 . 1 . . . . 44 ALA CB . 15658 1 514 . 1 1 44 44 ALA N N 15 123.198 0.000 . 1 . . . . 44 ALA N . 15658 1 515 . 1 1 45 45 LEU H H 1 8.441 0.000 . 1 . . . . 45 LEU H . 15658 1 516 . 1 1 45 45 LEU HA H 1 3.897 0.000 . 1 . . . . 45 LEU HA . 15658 1 517 . 1 1 45 45 LEU HB2 H 1 1.643 0.000 . 2 . . . . 45 LEU HB2 . 15658 1 518 . 1 1 45 45 LEU HB3 H 1 1.506 0.000 . 2 . . . . 45 LEU HB3 . 15658 1 519 . 1 1 45 45 LEU HD11 H 1 0.236 0.000 . 2 . . . . 45 LEU HD11 . 15658 1 520 . 1 1 45 45 LEU HD12 H 1 0.236 0.000 . 2 . . . . 45 LEU HD12 . 15658 1 521 . 1 1 45 45 LEU HD13 H 1 0.236 0.000 . 2 . . . . 45 LEU HD13 . 15658 1 522 . 1 1 45 45 LEU HD21 H 1 0.363 0.000 . 2 . . . . 45 LEU HD21 . 15658 1 523 . 1 1 45 45 LEU HD22 H 1 0.363 0.000 . 2 . . . . 45 LEU HD22 . 15658 1 524 . 1 1 45 45 LEU HD23 H 1 0.363 0.000 . 2 . . . . 45 LEU HD23 . 15658 1 525 . 1 1 45 45 LEU HG H 1 1.355 0.000 . 1 . . . . 45 LEU HG . 15658 1 526 . 1 1 45 45 LEU C C 13 178.454 0.000 . 1 . . . . 45 LEU C . 15658 1 527 . 1 1 45 45 LEU CA C 13 58.523 0.000 . 1 . . . . 45 LEU CA . 15658 1 528 . 1 1 45 45 LEU CB C 13 41.673 0.000 . 1 . . . . 45 LEU CB . 15658 1 529 . 1 1 45 45 LEU CD1 C 13 23.445 0.000 . 2 . . . . 45 LEU CD1 . 15658 1 530 . 1 1 45 45 LEU CD2 C 13 23.717 0.000 . 2 . . . . 45 LEU CD2 . 15658 1 531 . 1 1 45 45 LEU CG C 13 27.073 0.000 . 1 . . . . 45 LEU CG . 15658 1 532 . 1 1 45 45 LEU N N 15 121.302 0.000 . 1 . . . . 45 LEU N . 15658 1 533 . 1 1 46 46 MET H H 1 8.231 0.000 . 1 . . . . 46 MET H . 15658 1 534 . 1 1 46 46 MET HA H 1 4.265 0.000 . 1 . . . . 46 MET HA . 15658 1 535 . 1 1 46 46 MET HB2 H 1 2.318 0.000 . 1 . . . . 46 MET HB2 . 15658 1 536 . 1 1 46 46 MET HB3 H 1 2.318 0.000 . 1 . . . . 46 MET HB3 . 15658 1 537 . 1 1 46 46 MET HG2 H 1 2.842 0.000 . 2 . . . . 46 MET HG2 . 15658 1 538 . 1 1 46 46 MET HG3 H 1 2.757 0.000 . 2 . . . . 46 MET HG3 . 15658 1 539 . 1 1 46 46 MET C C 13 179.733 0.000 . 1 . . . . 46 MET C . 15658 1 540 . 1 1 46 46 MET CA C 13 58.895 0.000 . 1 . . . . 46 MET CA . 15658 1 541 . 1 1 46 46 MET CB C 13 32.122 0.000 . 1 . . . . 46 MET CB . 15658 1 542 . 1 1 46 46 MET CG C 13 32.354 0.000 . 1 . . . . 46 MET CG . 15658 1 543 . 1 1 46 46 MET N N 15 119.331 0.000 . 1 . . . . 46 MET N . 15658 1 544 . 1 1 47 47 GLU H H 1 8.496 0.000 . 1 . . . . 47 GLU H . 15658 1 545 . 1 1 47 47 GLU HA H 1 4.237 0.000 . 1 . . . . 47 GLU HA . 15658 1 546 . 1 1 47 47 GLU HB2 H 1 2.335 0.000 . 2 . . . . 47 GLU HB2 . 15658 1 547 . 1 1 47 47 GLU HB3 H 1 2.205 0.000 . 2 . . . . 47 GLU HB3 . 15658 1 548 . 1 1 47 47 GLU HG2 H 1 2.614 0.000 . 2 . . . . 47 GLU HG2 . 15658 1 549 . 1 1 47 47 GLU HG3 H 1 2.470 0.000 . 2 . . . . 47 GLU HG3 . 15658 1 550 . 1 1 47 47 GLU C C 13 179.293 0.000 . 1 . . . . 47 GLU C . 15658 1 551 . 1 1 47 47 GLU CA C 13 59.190 0.000 . 1 . . . . 47 GLU CA . 15658 1 552 . 1 1 47 47 GLU CB C 13 29.335 0.000 . 1 . . . . 47 GLU CB . 15658 1 553 . 1 1 47 47 GLU CG C 13 35.770 0.000 . 1 . . . . 47 GLU CG . 15658 1 554 . 1 1 47 47 GLU N N 15 120.787 0.000 . 1 . . . . 47 GLU N . 15658 1 555 . 1 1 48 48 THR H H 1 8.316 0.000 . 1 . . . . 48 THR H . 15658 1 556 . 1 1 48 48 THR HA H 1 3.959 0.000 . 1 . . . . 48 THR HA . 15658 1 557 . 1 1 48 48 THR HB H 1 4.420 0.000 . 1 . . . . 48 THR HB . 15658 1 558 . 1 1 48 48 THR HG21 H 1 1.129 0.000 . 1 . . . . 48 THR HG21 . 15658 1 559 . 1 1 48 48 THR HG22 H 1 1.129 0.000 . 1 . . . . 48 THR HG22 . 15658 1 560 . 1 1 48 48 THR HG23 H 1 1.129 0.000 . 1 . . . . 48 THR HG23 . 15658 1 561 . 1 1 48 48 THR C C 13 176.285 0.000 . 1 . . . . 48 THR C . 15658 1 562 . 1 1 48 48 THR CA C 13 67.974 0.000 . 1 . . . . 48 THR CA . 15658 1 563 . 1 1 48 48 THR CB C 13 68.629 0.000 . 1 . . . . 48 THR CB . 15658 1 564 . 1 1 48 48 THR CG2 C 13 20.736 0.000 . 1 . . . . 48 THR CG2 . 15658 1 565 . 1 1 48 48 THR N N 15 118.613 0.000 . 1 . . . . 48 THR N . 15658 1 566 . 1 1 49 49 ALA H H 1 8.752 0.000 . 1 . . . . 49 ALA H . 15658 1 567 . 1 1 49 49 ALA HA H 1 3.953 0.000 . 1 . . . . 49 ALA HA . 15658 1 568 . 1 1 49 49 ALA HB1 H 1 1.528 0.000 . 1 . . . . 49 ALA HB1 . 15658 1 569 . 1 1 49 49 ALA HB2 H 1 1.528 0.000 . 1 . . . . 49 ALA HB2 . 15658 1 570 . 1 1 49 49 ALA HB3 H 1 1.528 0.000 . 1 . . . . 49 ALA HB3 . 15658 1 571 . 1 1 49 49 ALA C C 13 178.613 0.000 . 1 . . . . 49 ALA C . 15658 1 572 . 1 1 49 49 ALA CA C 13 56.359 0.000 . 1 . . . . 49 ALA CA . 15658 1 573 . 1 1 49 49 ALA CB C 13 17.691 0.000 . 1 . . . . 49 ALA CB . 15658 1 574 . 1 1 49 49 ALA N N 15 123.669 0.000 . 1 . . . . 49 ALA N . 15658 1 575 . 1 1 50 50 ALA H H 1 8.219 0.000 . 1 . . . . 50 ALA H . 15658 1 576 . 1 1 50 50 ALA HA H 1 4.268 0.000 . 1 . . . . 50 ALA HA . 15658 1 577 . 1 1 50 50 ALA HB1 H 1 1.651 0.000 . 1 . . . . 50 ALA HB1 . 15658 1 578 . 1 1 50 50 ALA HB2 H 1 1.651 0.000 . 1 . . . . 50 ALA HB2 . 15658 1 579 . 1 1 50 50 ALA HB3 H 1 1.651 0.000 . 1 . . . . 50 ALA HB3 . 15658 1 580 . 1 1 50 50 ALA C C 13 181.273 0.000 . 1 . . . . 50 ALA C . 15658 1 581 . 1 1 50 50 ALA CA C 13 55.446 0.000 . 1 . . . . 50 ALA CA . 15658 1 582 . 1 1 50 50 ALA CB C 13 18.143 0.000 . 1 . . . . 50 ALA CB . 15658 1 583 . 1 1 50 50 ALA N N 15 119.497 0.000 . 1 . . . . 50 ALA N . 15658 1 584 . 1 1 51 51 ARG H H 1 8.113 0.000 . 1 . . . . 51 ARG H . 15658 1 585 . 1 1 51 51 ARG HA H 1 4.241 0.000 . 1 . . . . 51 ARG HA . 15658 1 586 . 1 1 51 51 ARG HB2 H 1 2.194 0.000 . 2 . . . . 51 ARG HB2 . 15658 1 587 . 1 1 51 51 ARG HB3 H 1 2.036 0.000 . 2 . . . . 51 ARG HB3 . 15658 1 588 . 1 1 51 51 ARG HD2 H 1 3.441 0.000 . 2 . . . . 51 ARG HD2 . 15658 1 589 . 1 1 51 51 ARG HD3 H 1 3.305 0.000 . 2 . . . . 51 ARG HD3 . 15658 1 590 . 1 1 51 51 ARG HE H 1 7.554 0.000 . 1 . . . . 51 ARG HE . 15658 1 591 . 1 1 51 51 ARG HG2 H 1 1.972 0.000 . 2 . . . . 51 ARG HG2 . 15658 1 592 . 1 1 51 51 ARG HG3 H 1 1.735 0.000 . 2 . . . . 51 ARG HG3 . 15658 1 593 . 1 1 51 51 ARG C C 13 179.761 0.000 . 1 . . . . 51 ARG C . 15658 1 594 . 1 1 51 51 ARG CA C 13 59.648 0.000 . 1 . . . . 51 ARG CA . 15658 1 595 . 1 1 51 51 ARG CB C 13 30.399 0.000 . 1 . . . . 51 ARG CB . 15658 1 596 . 1 1 51 51 ARG CD C 13 43.686 0.000 . 1 . . . . 51 ARG CD . 15658 1 597 . 1 1 51 51 ARG CG C 13 28.276 0.000 . 1 . . . . 51 ARG CG . 15658 1 598 . 1 1 51 51 ARG CZ C 13 159.687 0.000 . 1 . . . . 51 ARG CZ . 15658 1 599 . 1 1 51 51 ARG N N 15 119.581 0.000 . 1 . . . . 51 ARG N . 15658 1 600 . 1 1 51 51 ARG NE N 15 84.812 0.000 . 1 . . . . 51 ARG NE . 15658 1 601 . 1 1 52 52 LEU H H 1 8.411 0.000 . 1 . . . . 52 LEU H . 15658 1 602 . 1 1 52 52 LEU HA H 1 4.313 0.000 . 1 . . . . 52 LEU HA . 15658 1 603 . 1 1 52 52 LEU HB2 H 1 2.213 0.000 . 2 . . . . 52 LEU HB2 . 15658 1 604 . 1 1 52 52 LEU HB3 H 1 1.447 0.000 . 2 . . . . 52 LEU HB3 . 15658 1 605 . 1 1 52 52 LEU HD11 H 1 0.866 0.000 . 2 . . . . 52 LEU HD11 . 15658 1 606 . 1 1 52 52 LEU HD12 H 1 0.866 0.000 . 2 . . . . 52 LEU HD12 . 15658 1 607 . 1 1 52 52 LEU HD13 H 1 0.866 0.000 . 2 . . . . 52 LEU HD13 . 15658 1 608 . 1 1 52 52 LEU HD21 H 1 1.039 0.000 . 2 . . . . 52 LEU HD21 . 15658 1 609 . 1 1 52 52 LEU HD22 H 1 1.039 0.000 . 2 . . . . 52 LEU HD22 . 15658 1 610 . 1 1 52 52 LEU HD23 H 1 1.039 0.000 . 2 . . . . 52 LEU HD23 . 15658 1 611 . 1 1 52 52 LEU HG H 1 2.044 0.000 . 1 . . . . 52 LEU HG . 15658 1 612 . 1 1 52 52 LEU C C 13 179.143 0.000 . 1 . . . . 52 LEU C . 15658 1 613 . 1 1 52 52 LEU CA C 13 58.253 0.000 . 1 . . . . 52 LEU CA . 15658 1 614 . 1 1 52 52 LEU CB C 13 42.663 0.000 . 1 . . . . 52 LEU CB . 15658 1 615 . 1 1 52 52 LEU CD1 C 13 26.414 0.000 . 2 . . . . 52 LEU CD1 . 15658 1 616 . 1 1 52 52 LEU CD2 C 13 23.637 0.000 . 2 . . . . 52 LEU CD2 . 15658 1 617 . 1 1 52 52 LEU CG C 13 26.753 0.000 . 1 . . . . 52 LEU CG . 15658 1 618 . 1 1 52 52 LEU N N 15 120.375 0.000 . 1 . . . . 52 LEU N . 15658 1 619 . 1 1 53 53 GLU H H 1 8.969 0.000 . 1 . . . . 53 GLU H . 15658 1 620 . 1 1 53 53 GLU HA H 1 4.094 0.000 . 1 . . . . 53 GLU HA . 15658 1 621 . 1 1 53 53 GLU HB2 H 1 2.502 0.000 . 2 . . . . 53 GLU HB2 . 15658 1 622 . 1 1 53 53 GLU HB3 H 1 2.357 0.000 . 2 . . . . 53 GLU HB3 . 15658 1 623 . 1 1 53 53 GLU HG2 H 1 2.762 0.000 . 2 . . . . 53 GLU HG2 . 15658 1 624 . 1 1 53 53 GLU HG3 H 1 2.320 0.000 . 2 . . . . 53 GLU HG3 . 15658 1 625 . 1 1 53 53 GLU C C 13 179.314 0.000 . 1 . . . . 53 GLU C . 15658 1 626 . 1 1 53 53 GLU CA C 13 60.262 0.000 . 1 . . . . 53 GLU CA . 15658 1 627 . 1 1 53 53 GLU CB C 13 29.139 0.000 . 1 . . . . 53 GLU CB . 15658 1 628 . 1 1 53 53 GLU CG C 13 34.801 0.000 . 1 . . . . 53 GLU CG . 15658 1 629 . 1 1 53 53 GLU N N 15 119.378 0.000 . 1 . . . . 53 GLU N . 15658 1 630 . 1 1 54 54 SER H H 1 8.028 0.000 . 1 . . . . 54 SER H . 15658 1 631 . 1 1 54 54 SER HA H 1 4.379 0.000 . 1 . . . . 54 SER HA . 15658 1 632 . 1 1 54 54 SER HB2 H 1 4.109 0.000 . 1 . . . . 54 SER HB2 . 15658 1 633 . 1 1 54 54 SER HB3 H 1 4.109 0.000 . 1 . . . . 54 SER HB3 . 15658 1 634 . 1 1 54 54 SER C C 13 176.940 0.000 . 1 . . . . 54 SER C . 15658 1 635 . 1 1 54 54 SER CA C 13 61.164 0.000 . 1 . . . . 54 SER CA . 15658 1 636 . 1 1 54 54 SER CB C 13 63.354 0.000 . 1 . . . . 54 SER CB . 15658 1 637 . 1 1 54 54 SER N N 15 112.839 0.000 . 1 . . . . 54 SER N . 15658 1 638 . 1 1 55 55 ARG H H 1 8.080 0.000 . 1 . . . . 55 ARG H . 15658 1 639 . 1 1 55 55 ARG HA H 1 4.095 0.000 . 1 . . . . 55 ARG HA . 15658 1 640 . 1 1 55 55 ARG HB2 H 1 1.897 0.000 . 2 . . . . 55 ARG HB2 . 15658 1 641 . 1 1 55 55 ARG HB3 H 1 1.615 0.000 . 2 . . . . 55 ARG HB3 . 15658 1 642 . 1 1 55 55 ARG HD2 H 1 3.091 0.000 . 2 . . . . 55 ARG HD2 . 15658 1 643 . 1 1 55 55 ARG HD3 H 1 3.017 0.000 . 2 . . . . 55 ARG HD3 . 15658 1 644 . 1 1 55 55 ARG HE H 1 7.184 0.000 . 1 . . . . 55 ARG HE . 15658 1 645 . 1 1 55 55 ARG HG2 H 1 1.359 0.000 . 2 . . . . 55 ARG HG2 . 15658 1 646 . 1 1 55 55 ARG HG3 H 1 0.983 0.000 . 2 . . . . 55 ARG HG3 . 15658 1 647 . 1 1 55 55 ARG C C 13 177.833 0.000 . 1 . . . . 55 ARG C . 15658 1 648 . 1 1 55 55 ARG CA C 13 58.966 0.000 . 1 . . . . 55 ARG CA . 15658 1 649 . 1 1 55 55 ARG CB C 13 30.800 0.000 . 1 . . . . 55 ARG CB . 15658 1 650 . 1 1 55 55 ARG CD C 13 43.633 0.000 . 1 . . . . 55 ARG CD . 15658 1 651 . 1 1 55 55 ARG CG C 13 26.938 0.000 . 1 . . . . 55 ARG CG . 15658 1 652 . 1 1 55 55 ARG CZ C 13 159.970 0.000 . 1 . . . . 55 ARG CZ . 15658 1 653 . 1 1 55 55 ARG N N 15 120.644 0.000 . 1 . . . . 55 ARG N . 15658 1 654 . 1 1 55 55 ARG NE N 15 84.819 0.000 . 1 . . . . 55 ARG NE . 15658 1 655 . 1 1 56 56 TYR H H 1 8.131 0.000 . 1 . . . . 56 TYR H . 15658 1 656 . 1 1 56 56 TYR HA H 1 4.678 0.000 . 1 . . . . 56 TYR HA . 15658 1 657 . 1 1 56 56 TYR HB2 H 1 3.454 0.000 . 2 . . . . 56 TYR HB2 . 15658 1 658 . 1 1 56 56 TYR HB3 H 1 2.789 0.000 . 2 . . . . 56 TYR HB3 . 15658 1 659 . 1 1 56 56 TYR HD1 H 1 7.444 0.000 . 3 . . . . 56 TYR HD1 . 15658 1 660 . 1 1 56 56 TYR HD2 H 1 7.444 0.000 . 3 . . . . 56 TYR HD2 . 15658 1 661 . 1 1 56 56 TYR HE1 H 1 6.813 0.000 . 3 . . . . 56 TYR HE1 . 15658 1 662 . 1 1 56 56 TYR HE2 H 1 6.813 0.000 . 3 . . . . 56 TYR HE2 . 15658 1 663 . 1 1 56 56 TYR C C 13 175.984 0.000 . 1 . . . . 56 TYR C . 15658 1 664 . 1 1 56 56 TYR CA C 13 59.228 0.000 . 1 . . . . 56 TYR CA . 15658 1 665 . 1 1 56 56 TYR CB C 13 39.345 0.000 . 1 . . . . 56 TYR CB . 15658 1 666 . 1 1 56 56 TYR CD1 C 13 132.830 0.000 . 3 . . . . 56 TYR CD1 . 15658 1 667 . 1 1 56 56 TYR CD2 C 13 132.830 0.000 . 3 . . . . 56 TYR CD2 . 15658 1 668 . 1 1 56 56 TYR CE1 C 13 117.966 0.000 . 3 . . . . 56 TYR CE1 . 15658 1 669 . 1 1 56 56 TYR CE2 C 13 117.966 0.000 . 3 . . . . 56 TYR CE2 . 15658 1 670 . 1 1 56 56 TYR N N 15 113.419 0.000 . 1 . . . . 56 TYR N . 15658 1 671 . 1 1 57 57 GLY H H 1 7.965 0.000 . 1 . . . . 57 GLY H . 15658 1 672 . 1 1 57 57 GLY HA2 H 1 4.089 0.000 . 1 . . . . 57 GLY HA2 . 15658 1 673 . 1 1 57 57 GLY HA3 H 1 4.089 0.000 . 1 . . . . 57 GLY HA3 . 15658 1 674 . 1 1 57 57 GLY C C 13 174.609 0.000 . 1 . . . . 57 GLY C . 15658 1 675 . 1 1 57 57 GLY CA C 13 47.467 0.000 . 1 . . . . 57 GLY CA . 15658 1 676 . 1 1 57 57 GLY N N 15 109.525 0.000 . 1 . . . . 57 GLY N . 15658 1 677 . 1 1 58 58 VAL H H 1 7.513 0.000 . 1 . . . . 58 VAL H . 15658 1 678 . 1 1 58 58 VAL HA H 1 4.683 0.000 . 1 . . . . 58 VAL HA . 15658 1 679 . 1 1 58 58 VAL HB H 1 2.137 0.000 . 1 . . . . 58 VAL HB . 15658 1 680 . 1 1 58 58 VAL HG11 H 1 0.972 0.000 . 2 . . . . 58 VAL HG11 . 15658 1 681 . 1 1 58 58 VAL HG12 H 1 0.972 0.000 . 2 . . . . 58 VAL HG12 . 15658 1 682 . 1 1 58 58 VAL HG13 H 1 0.972 0.000 . 2 . . . . 58 VAL HG13 . 15658 1 683 . 1 1 58 58 VAL HG21 H 1 0.921 0.000 . 2 . . . . 58 VAL HG21 . 15658 1 684 . 1 1 58 58 VAL HG22 H 1 0.921 0.000 . 2 . . . . 58 VAL HG22 . 15658 1 685 . 1 1 58 58 VAL HG23 H 1 0.921 0.000 . 2 . . . . 58 VAL HG23 . 15658 1 686 . 1 1 58 58 VAL C C 13 174.033 0.000 . 1 . . . . 58 VAL C . 15658 1 687 . 1 1 58 58 VAL CA C 13 59.451 0.000 . 1 . . . . 58 VAL CA . 15658 1 688 . 1 1 58 58 VAL CB C 13 34.787 0.000 . 1 . . . . 58 VAL CB . 15658 1 689 . 1 1 58 58 VAL CG1 C 13 21.612 0.000 . 2 . . . . 58 VAL CG1 . 15658 1 690 . 1 1 58 58 VAL CG2 C 13 19.491 0.000 . 2 . . . . 58 VAL CG2 . 15658 1 691 . 1 1 58 58 VAL N N 15 112.259 0.000 . 1 . . . . 58 VAL N . 15658 1 692 . 1 1 59 59 SER H H 1 8.480 0.000 . 1 . . . . 59 SER H . 15658 1 693 . 1 1 59 59 SER HA H 1 4.833 0.000 . 1 . . . . 59 SER HA . 15658 1 694 . 1 1 59 59 SER HB2 H 1 3.798 0.000 . 2 . . . . 59 SER HB2 . 15658 1 695 . 1 1 59 59 SER HB3 H 1 3.752 0.000 . 2 . . . . 59 SER HB3 . 15658 1 696 . 1 1 59 59 SER C C 13 173.609 0.000 . 1 . . . . 59 SER C . 15658 1 697 . 1 1 59 59 SER CA C 13 57.400 0.000 . 1 . . . . 59 SER CA . 15658 1 698 . 1 1 59 59 SER CB C 13 64.394 0.000 . 1 . . . . 59 SER CB . 15658 1 699 . 1 1 59 59 SER N N 15 116.803 0.000 . 1 . . . . 59 SER N . 15658 1 700 . 1 1 60 60 ILE H H 1 8.179 0.000 . 1 . . . . 60 ILE H . 15658 1 701 . 1 1 60 60 ILE HA H 1 4.657 0.000 . 1 . . . . 60 ILE HA . 15658 1 702 . 1 1 60 60 ILE HB H 1 1.792 0.000 . 1 . . . . 60 ILE HB . 15658 1 703 . 1 1 60 60 ILE HD11 H 1 0.846 0.000 . 1 . . . . 60 ILE HD11 . 15658 1 704 . 1 1 60 60 ILE HD12 H 1 0.846 0.000 . 1 . . . . 60 ILE HD12 . 15658 1 705 . 1 1 60 60 ILE HD13 H 1 0.846 0.000 . 1 . . . . 60 ILE HD13 . 15658 1 706 . 1 1 60 60 ILE HG12 H 1 1.488 0.000 . 2 . . . . 60 ILE HG12 . 15658 1 707 . 1 1 60 60 ILE HG13 H 1 1.110 0.000 . 2 . . . . 60 ILE HG13 . 15658 1 708 . 1 1 60 60 ILE HG21 H 1 1.025 0.000 . 1 . . . . 60 ILE HG21 . 15658 1 709 . 1 1 60 60 ILE HG22 H 1 1.025 0.000 . 1 . . . . 60 ILE HG22 . 15658 1 710 . 1 1 60 60 ILE HG23 H 1 1.025 0.000 . 1 . . . . 60 ILE HG23 . 15658 1 711 . 1 1 60 60 ILE CA C 13 57.864 0.000 . 1 . . . . 60 ILE CA . 15658 1 712 . 1 1 60 60 ILE CB C 13 40.509 0.000 . 1 . . . . 60 ILE CB . 15658 1 713 . 1 1 60 60 ILE CD1 C 13 13.950 0.000 . 1 . . . . 60 ILE CD1 . 15658 1 714 . 1 1 60 60 ILE CG1 C 13 27.130 0.000 . 1 . . . . 60 ILE CG1 . 15658 1 715 . 1 1 60 60 ILE CG2 C 13 17.416 0.000 . 1 . . . . 60 ILE CG2 . 15658 1 716 . 1 1 60 60 ILE N N 15 125.522 0.000 . 1 . . . . 60 ILE N . 15658 1 717 . 1 1 61 61 PRO HA H 1 4.529 0.000 . 1 . . . . 61 PRO HA . 15658 1 718 . 1 1 61 61 PRO HB2 H 1 2.543 0.000 . 2 . . . . 61 PRO HB2 . 15658 1 719 . 1 1 61 61 PRO HB3 H 1 2.063 0.000 . 2 . . . . 61 PRO HB3 . 15658 1 720 . 1 1 61 61 PRO HD2 H 1 4.009 0.000 . 2 . . . . 61 PRO HD2 . 15658 1 721 . 1 1 61 61 PRO HD3 H 1 3.571 0.000 . 2 . . . . 61 PRO HD3 . 15658 1 722 . 1 1 61 61 PRO HG2 H 1 2.135 0.000 . 1 . . . . 61 PRO HG2 . 15658 1 723 . 1 1 61 61 PRO HG3 H 1 2.135 0.000 . 1 . . . . 61 PRO HG3 . 15658 1 724 . 1 1 61 61 PRO C C 13 177.499 0.000 . 1 . . . . 61 PRO C . 15658 1 725 . 1 1 61 61 PRO CA C 13 63.649 0.000 . 1 . . . . 61 PRO CA . 15658 1 726 . 1 1 61 61 PRO CB C 13 32.724 0.000 . 1 . . . . 61 PRO CB . 15658 1 727 . 1 1 61 61 PRO CD C 13 51.529 0.000 . 1 . . . . 61 PRO CD . 15658 1 728 . 1 1 61 61 PRO CG C 13 27.954 0.000 . 1 . . . . 61 PRO CG . 15658 1 729 . 1 1 62 62 ASP H H 1 8.829 0.000 . 1 . . . . 62 ASP H . 15658 1 730 . 1 1 62 62 ASP HA H 1 4.453 0.000 . 1 . . . . 62 ASP HA . 15658 1 731 . 1 1 62 62 ASP HB2 H 1 2.831 0.000 . 2 . . . . 62 ASP HB2 . 15658 1 732 . 1 1 62 62 ASP HB3 H 1 2.748 0.000 . 2 . . . . 62 ASP HB3 . 15658 1 733 . 1 1 62 62 ASP C C 13 177.260 0.000 . 1 . . . . 62 ASP C . 15658 1 734 . 1 1 62 62 ASP CA C 13 57.026 0.000 . 1 . . . . 62 ASP CA . 15658 1 735 . 1 1 62 62 ASP CB C 13 40.604 0.000 . 1 . . . . 62 ASP CB . 15658 1 736 . 1 1 62 62 ASP N N 15 123.264 0.000 . 1 . . . . 62 ASP N . 15658 1 737 . 1 1 63 63 ASP H H 1 8.617 0.000 . 1 . . . . 63 ASP H . 15658 1 738 . 1 1 63 63 ASP HA H 1 4.526 0.000 . 1 . . . . 63 ASP HA . 15658 1 739 . 1 1 63 63 ASP HB2 H 1 2.828 0.000 . 2 . . . . 63 ASP HB2 . 15658 1 740 . 1 1 63 63 ASP HB3 H 1 2.744 0.000 . 2 . . . . 63 ASP HB3 . 15658 1 741 . 1 1 63 63 ASP C C 13 177.214 0.000 . 1 . . . . 63 ASP C . 15658 1 742 . 1 1 63 63 ASP CA C 13 55.041 0.000 . 1 . . . . 63 ASP CA . 15658 1 743 . 1 1 63 63 ASP CB C 13 39.647 0.000 . 1 . . . . 63 ASP CB . 15658 1 744 . 1 1 63 63 ASP N N 15 116.564 0.000 . 1 . . . . 63 ASP N . 15658 1 745 . 1 1 64 64 VAL H H 1 7.393 0.000 . 1 . . . . 64 VAL H . 15658 1 746 . 1 1 64 64 VAL HA H 1 3.819 0.000 . 1 . . . . 64 VAL HA . 15658 1 747 . 1 1 64 64 VAL HB H 1 2.215 0.000 . 1 . . . . 64 VAL HB . 15658 1 748 . 1 1 64 64 VAL HG11 H 1 1.027 0.000 . 2 . . . . 64 VAL HG11 . 15658 1 749 . 1 1 64 64 VAL HG12 H 1 1.027 0.000 . 2 . . . . 64 VAL HG12 . 15658 1 750 . 1 1 64 64 VAL HG13 H 1 1.027 0.000 . 2 . . . . 64 VAL HG13 . 15658 1 751 . 1 1 64 64 VAL HG21 H 1 0.980 0.000 . 2 . . . . 64 VAL HG21 . 15658 1 752 . 1 1 64 64 VAL HG22 H 1 0.980 0.000 . 2 . . . . 64 VAL HG22 . 15658 1 753 . 1 1 64 64 VAL HG23 H 1 0.980 0.000 . 2 . . . . 64 VAL HG23 . 15658 1 754 . 1 1 64 64 VAL C C 13 177.525 0.000 . 1 . . . . 64 VAL C . 15658 1 755 . 1 1 64 64 VAL CA C 13 65.110 0.000 . 1 . . . . 64 VAL CA . 15658 1 756 . 1 1 64 64 VAL CB C 13 32.379 0.000 . 1 . . . . 64 VAL CB . 15658 1 757 . 1 1 64 64 VAL CG1 C 13 22.024 0.000 . 2 . . . . 64 VAL CG1 . 15658 1 758 . 1 1 64 64 VAL CG2 C 13 21.293 0.000 . 2 . . . . 64 VAL CG2 . 15658 1 759 . 1 1 64 64 VAL N N 15 118.857 0.000 . 1 . . . . 64 VAL N . 15658 1 760 . 1 1 65 65 ALA H H 1 8.224 0.000 . 1 . . . . 65 ALA H . 15658 1 761 . 1 1 65 65 ALA HA H 1 3.985 0.000 . 1 . . . . 65 ALA HA . 15658 1 762 . 1 1 65 65 ALA HB1 H 1 1.393 0.000 . 1 . . . . 65 ALA HB1 . 15658 1 763 . 1 1 65 65 ALA HB2 H 1 1.393 0.000 . 1 . . . . 65 ALA HB2 . 15658 1 764 . 1 1 65 65 ALA HB3 H 1 1.393 0.000 . 1 . . . . 65 ALA HB3 . 15658 1 765 . 1 1 65 65 ALA C C 13 177.964 0.000 . 1 . . . . 65 ALA C . 15658 1 766 . 1 1 65 65 ALA CA C 13 55.160 0.000 . 1 . . . . 65 ALA CA . 15658 1 767 . 1 1 65 65 ALA CB C 13 18.652 0.000 . 1 . . . . 65 ALA CB . 15658 1 768 . 1 1 65 65 ALA N N 15 122.205 0.000 . 1 . . . . 65 ALA N . 15658 1 769 . 1 1 66 66 GLY H H 1 8.026 0.000 . 1 . . . . 66 GLY H . 15658 1 770 . 1 1 66 66 GLY HA2 H 1 4.115 0.000 . 2 . . . . 66 GLY HA2 . 15658 1 771 . 1 1 66 66 GLY HA3 H 1 3.890 0.000 . 2 . . . . 66 GLY HA3 . 15658 1 772 . 1 1 66 66 GLY C C 13 174.337 0.000 . 1 . . . . 66 GLY C . 15658 1 773 . 1 1 66 66 GLY CA C 13 45.939 0.000 . 1 . . . . 66 GLY CA . 15658 1 774 . 1 1 66 66 GLY N N 15 100.261 0.000 . 1 . . . . 66 GLY N . 15658 1 775 . 1 1 67 67 ARG H H 1 7.485 0.000 . 1 . . . . 67 ARG H . 15658 1 776 . 1 1 67 67 ARG HA H 1 4.622 0.000 . 1 . . . . 67 ARG HA . 15658 1 777 . 1 1 67 67 ARG HB2 H 1 2.078 0.000 . 2 . . . . 67 ARG HB2 . 15658 1 778 . 1 1 67 67 ARG HB3 H 1 1.858 0.000 . 2 . . . . 67 ARG HB3 . 15658 1 779 . 1 1 67 67 ARG HD2 H 1 3.270 0.000 . 1 . . . . 67 ARG HD2 . 15658 1 780 . 1 1 67 67 ARG HD3 H 1 3.270 0.000 . 1 . . . . 67 ARG HD3 . 15658 1 781 . 1 1 67 67 ARG HE H 1 7.398 0.000 . 1 . . . . 67 ARG HE . 15658 1 782 . 1 1 67 67 ARG HG2 H 1 1.751 0.000 . 1 . . . . 67 ARG HG2 . 15658 1 783 . 1 1 67 67 ARG HG3 H 1 1.751 0.000 . 1 . . . . 67 ARG HG3 . 15658 1 784 . 1 1 67 67 ARG C C 13 176.435 0.000 . 1 . . . . 67 ARG C . 15658 1 785 . 1 1 67 67 ARG CA C 13 55.789 0.000 . 1 . . . . 67 ARG CA . 15658 1 786 . 1 1 67 67 ARG CB C 13 31.903 0.000 . 1 . . . . 67 ARG CB . 15658 1 787 . 1 1 67 67 ARG CD C 13 43.803 0.000 . 1 . . . . 67 ARG CD . 15658 1 788 . 1 1 67 67 ARG CG C 13 27.476 0.000 . 1 . . . . 67 ARG CG . 15658 1 789 . 1 1 67 67 ARG CZ C 13 159.702 0.000 . 1 . . . . 67 ARG CZ . 15658 1 790 . 1 1 67 67 ARG N N 15 116.668 0.000 . 1 . . . . 67 ARG N . 15658 1 791 . 1 1 67 67 ARG NE N 15 85.079 0.000 . 1 . . . . 67 ARG NE . 15658 1 792 . 1 1 68 68 VAL H H 1 7.303 0.000 . 1 . . . . 68 VAL H . 15658 1 793 . 1 1 68 68 VAL HA H 1 4.449 0.000 . 1 . . . . 68 VAL HA . 15658 1 794 . 1 1 68 68 VAL HB H 1 2.409 0.000 . 1 . . . . 68 VAL HB . 15658 1 795 . 1 1 68 68 VAL HG11 H 1 1.212 0.000 . 2 . . . . 68 VAL HG11 . 15658 1 796 . 1 1 68 68 VAL HG12 H 1 1.212 0.000 . 2 . . . . 68 VAL HG12 . 15658 1 797 . 1 1 68 68 VAL HG13 H 1 1.212 0.000 . 2 . . . . 68 VAL HG13 . 15658 1 798 . 1 1 68 68 VAL HG21 H 1 1.131 0.000 . 2 . . . . 68 VAL HG21 . 15658 1 799 . 1 1 68 68 VAL HG22 H 1 1.131 0.000 . 2 . . . . 68 VAL HG22 . 15658 1 800 . 1 1 68 68 VAL HG23 H 1 1.131 0.000 . 2 . . . . 68 VAL HG23 . 15658 1 801 . 1 1 68 68 VAL C C 13 175.138 0.000 . 1 . . . . 68 VAL C . 15658 1 802 . 1 1 68 68 VAL CA C 13 61.865 0.000 . 1 . . . . 68 VAL CA . 15658 1 803 . 1 1 68 68 VAL CB C 13 33.435 0.000 . 1 . . . . 68 VAL CB . 15658 1 804 . 1 1 68 68 VAL CG1 C 13 20.364 0.000 . 2 . . . . 68 VAL CG1 . 15658 1 805 . 1 1 68 68 VAL CG2 C 13 23.201 0.000 . 2 . . . . 68 VAL CG2 . 15658 1 806 . 1 1 68 68 VAL N N 15 114.759 0.000 . 1 . . . . 68 VAL N . 15658 1 807 . 1 1 69 69 ASP H H 1 9.107 0.000 . 1 . . . . 69 ASP H . 15658 1 808 . 1 1 69 69 ASP HA H 1 5.267 0.000 . 1 . . . . 69 ASP HA . 15658 1 809 . 1 1 69 69 ASP HB2 H 1 3.011 0.000 . 2 . . . . 69 ASP HB2 . 15658 1 810 . 1 1 69 69 ASP HB3 H 1 2.878 0.000 . 2 . . . . 69 ASP HB3 . 15658 1 811 . 1 1 69 69 ASP C C 13 176.769 0.000 . 1 . . . . 69 ASP C . 15658 1 812 . 1 1 69 69 ASP CA C 13 55.761 0.000 . 1 . . . . 69 ASP CA . 15658 1 813 . 1 1 69 69 ASP CB C 13 44.223 0.000 . 1 . . . . 69 ASP CB . 15658 1 814 . 1 1 69 69 ASP N N 15 120.621 0.000 . 1 . . . . 69 ASP N . 15658 1 815 . 1 1 70 70 THR H H 1 7.469 0.000 . 1 . . . . 70 THR H . 15658 1 816 . 1 1 70 70 THR HA H 1 4.951 0.000 . 1 . . . . 70 THR HA . 15658 1 817 . 1 1 70 70 THR HB H 1 4.621 0.000 . 1 . . . . 70 THR HB . 15658 1 818 . 1 1 70 70 THR HG21 H 1 1.075 0.000 . 1 . . . . 70 THR HG21 . 15658 1 819 . 1 1 70 70 THR HG22 H 1 1.075 0.000 . 1 . . . . 70 THR HG22 . 15658 1 820 . 1 1 70 70 THR HG23 H 1 1.075 0.000 . 1 . . . . 70 THR HG23 . 15658 1 821 . 1 1 70 70 THR CA C 13 57.820 0.000 . 1 . . . . 70 THR CA . 15658 1 822 . 1 1 70 70 THR CB C 13 71.270 0.000 . 1 . . . . 70 THR CB . 15658 1 823 . 1 1 70 70 THR CG2 C 13 21.718 0.000 . 1 . . . . 70 THR CG2 . 15658 1 824 . 1 1 70 70 THR N N 15 108.021 0.000 . 1 . . . . 70 THR N . 15658 1 825 . 1 1 71 71 PRO HA H 1 4.229 0.000 . 1 . . . . 71 PRO HA . 15658 1 826 . 1 1 71 71 PRO HB2 H 1 2.252 0.000 . 2 . . . . 71 PRO HB2 . 15658 1 827 . 1 1 71 71 PRO HB3 H 1 2.016 0.000 . 2 . . . . 71 PRO HB3 . 15658 1 828 . 1 1 71 71 PRO HD2 H 1 4.028 0.000 . 2 . . . . 71 PRO HD2 . 15658 1 829 . 1 1 71 71 PRO HD3 H 1 2.805 0.000 . 2 . . . . 71 PRO HD3 . 15658 1 830 . 1 1 71 71 PRO HG2 H 1 2.188 0.000 . 2 . . . . 71 PRO HG2 . 15658 1 831 . 1 1 71 71 PRO HG3 H 1 1.325 0.000 . 2 . . . . 71 PRO HG3 . 15658 1 832 . 1 1 71 71 PRO C C 13 177.370 0.000 . 1 . . . . 71 PRO C . 15658 1 833 . 1 1 71 71 PRO CA C 13 65.885 0.000 . 1 . . . . 71 PRO CA . 15658 1 834 . 1 1 71 71 PRO CB C 13 32.649 0.000 . 1 . . . . 71 PRO CB . 15658 1 835 . 1 1 71 71 PRO CD C 13 51.919 0.000 . 1 . . . . 71 PRO CD . 15658 1 836 . 1 1 71 71 PRO CG C 13 26.795 0.000 . 1 . . . . 71 PRO CG . 15658 1 837 . 1 1 72 72 ARG H H 1 8.997 0.000 . 1 . . . . 72 ARG H . 15658 1 838 . 1 1 72 72 ARG HA H 1 3.609 0.000 . 1 . . . . 72 ARG HA . 15658 1 839 . 1 1 72 72 ARG HB2 H 1 1.866 0.000 . 2 . . . . 72 ARG HB2 . 15658 1 840 . 1 1 72 72 ARG HB3 H 1 1.602 0.000 . 2 . . . . 72 ARG HB3 . 15658 1 841 . 1 1 72 72 ARG HD2 H 1 3.492 0.000 . 2 . . . . 72 ARG HD2 . 15658 1 842 . 1 1 72 72 ARG HD3 H 1 3.018 0.000 . 2 . . . . 72 ARG HD3 . 15658 1 843 . 1 1 72 72 ARG HE H 1 9.063 0.000 . 1 . . . . 72 ARG HE . 15658 1 844 . 1 1 72 72 ARG HG2 H 1 1.670 0.000 . 2 . . . . 72 ARG HG2 . 15658 1 845 . 1 1 72 72 ARG HG3 H 1 1.511 0.000 . 2 . . . . 72 ARG HG3 . 15658 1 846 . 1 1 72 72 ARG HH11 H 1 6.888 0.000 . 1 . . . . 72 ARG HH11 . 15658 1 847 . 1 1 72 72 ARG HH12 H 1 6.888 0.000 . 1 . . . . 72 ARG HH12 . 15658 1 848 . 1 1 72 72 ARG HH21 H 1 6.888 0.000 . 1 . . . . 72 ARG HH21 . 15658 1 849 . 1 1 72 72 ARG HH22 H 1 6.888 0.000 . 1 . . . . 72 ARG HH22 . 15658 1 850 . 1 1 72 72 ARG C C 13 177.582 0.000 . 1 . . . . 72 ARG C . 15658 1 851 . 1 1 72 72 ARG CA C 13 60.339 0.000 . 1 . . . . 72 ARG CA . 15658 1 852 . 1 1 72 72 ARG CB C 13 30.440 0.000 . 1 . . . . 72 ARG CB . 15658 1 853 . 1 1 72 72 ARG CD C 13 42.985 0.000 . 1 . . . . 72 ARG CD . 15658 1 854 . 1 1 72 72 ARG CG C 13 27.621 0.000 . 1 . . . . 72 ARG CG . 15658 1 855 . 1 1 72 72 ARG CZ C 13 159.420 0.000 . 1 . . . . 72 ARG CZ . 15658 1 856 . 1 1 72 72 ARG N N 15 117.660 0.000 . 1 . . . . 72 ARG N . 15658 1 857 . 1 1 72 72 ARG NE N 15 83.473 0.000 . 1 . . . . 72 ARG NE . 15658 1 858 . 1 1 72 72 ARG NH1 N 15 71.230 0.000 . 1 . . . . 72 ARG NH1 . 15658 1 859 . 1 1 72 72 ARG NH2 N 15 71.230 0.000 . 1 . . . . 72 ARG NH2 . 15658 1 860 . 1 1 73 73 GLU H H 1 7.834 0.000 . 1 . . . . 73 GLU H . 15658 1 861 . 1 1 73 73 GLU HA H 1 4.239 0.000 . 1 . . . . 73 GLU HA . 15658 1 862 . 1 1 73 73 GLU HB2 H 1 2.466 0.000 . 2 . . . . 73 GLU HB2 . 15658 1 863 . 1 1 73 73 GLU HB3 H 1 2.270 0.000 . 2 . . . . 73 GLU HB3 . 15658 1 864 . 1 1 73 73 GLU HG2 H 1 2.641 0.000 . 2 . . . . 73 GLU HG2 . 15658 1 865 . 1 1 73 73 GLU HG3 H 1 2.506 0.000 . 2 . . . . 73 GLU HG3 . 15658 1 866 . 1 1 73 73 GLU C C 13 180.099 0.000 . 1 . . . . 73 GLU C . 15658 1 867 . 1 1 73 73 GLU CA C 13 59.117 0.000 . 1 . . . . 73 GLU CA . 15658 1 868 . 1 1 73 73 GLU CB C 13 29.961 0.000 . 1 . . . . 73 GLU CB . 15658 1 869 . 1 1 73 73 GLU CG C 13 36.475 0.000 . 1 . . . . 73 GLU CG . 15658 1 870 . 1 1 73 73 GLU N N 15 116.478 0.000 . 1 . . . . 73 GLU N . 15658 1 871 . 1 1 74 74 LEU H H 1 7.702 0.000 . 1 . . . . 74 LEU H . 15658 1 872 . 1 1 74 74 LEU HA H 1 4.308 0.000 . 1 . . . . 74 LEU HA . 15658 1 873 . 1 1 74 74 LEU HB2 H 1 2.424 0.000 . 2 . . . . 74 LEU HB2 . 15658 1 874 . 1 1 74 74 LEU HB3 H 1 1.698 0.000 . 2 . . . . 74 LEU HB3 . 15658 1 875 . 1 1 74 74 LEU HD11 H 1 1.066 0.000 . 1 . . . . 74 LEU HD11 . 15658 1 876 . 1 1 74 74 LEU HD12 H 1 1.066 0.000 . 1 . . . . 74 LEU HD12 . 15658 1 877 . 1 1 74 74 LEU HD13 H 1 1.066 0.000 . 1 . . . . 74 LEU HD13 . 15658 1 878 . 1 1 74 74 LEU HD21 H 1 1.066 0.000 . 1 . . . . 74 LEU HD21 . 15658 1 879 . 1 1 74 74 LEU HD22 H 1 1.066 0.000 . 1 . . . . 74 LEU HD22 . 15658 1 880 . 1 1 74 74 LEU HD23 H 1 1.066 0.000 . 1 . . . . 74 LEU HD23 . 15658 1 881 . 1 1 74 74 LEU HG H 1 0.980 0.000 . 1 . . . . 74 LEU HG . 15658 1 882 . 1 1 74 74 LEU C C 13 176.981 0.000 . 1 . . . . 74 LEU C . 15658 1 883 . 1 1 74 74 LEU CA C 13 58.320 0.000 . 1 . . . . 74 LEU CA . 15658 1 884 . 1 1 74 74 LEU CB C 13 42.264 0.000 . 1 . . . . 74 LEU CB . 15658 1 885 . 1 1 74 74 LEU CD1 C 13 22.485 0.000 . 1 . . . . 74 LEU CD1 . 15658 1 886 . 1 1 74 74 LEU CD2 C 13 22.485 0.000 . 1 . . . . 74 LEU CD2 . 15658 1 887 . 1 1 74 74 LEU CG C 13 26.231 0.000 . 1 . . . . 74 LEU CG . 15658 1 888 . 1 1 74 74 LEU N N 15 120.422 0.000 . 1 . . . . 74 LEU N . 15658 1 889 . 1 1 75 75 LEU H H 1 8.724 0.000 . 1 . . . . 75 LEU H . 15658 1 890 . 1 1 75 75 LEU HA H 1 3.890 0.000 . 1 . . . . 75 LEU HA . 15658 1 891 . 1 1 75 75 LEU HB2 H 1 2.196 0.000 . 2 . . . . 75 LEU HB2 . 15658 1 892 . 1 1 75 75 LEU HB3 H 1 1.552 0.000 . 2 . . . . 75 LEU HB3 . 15658 1 893 . 1 1 75 75 LEU HD11 H 1 0.794 0.000 . 2 . . . . 75 LEU HD11 . 15658 1 894 . 1 1 75 75 LEU HD12 H 1 0.794 0.000 . 2 . . . . 75 LEU HD12 . 15658 1 895 . 1 1 75 75 LEU HD13 H 1 0.794 0.000 . 2 . . . . 75 LEU HD13 . 15658 1 896 . 1 1 75 75 LEU HD21 H 1 0.873 0.000 . 2 . . . . 75 LEU HD21 . 15658 1 897 . 1 1 75 75 LEU HD22 H 1 0.873 0.000 . 2 . . . . 75 LEU HD22 . 15658 1 898 . 1 1 75 75 LEU HD23 H 1 0.873 0.000 . 2 . . . . 75 LEU HD23 . 15658 1 899 . 1 1 75 75 LEU HG H 1 1.690 0.000 . 1 . . . . 75 LEU HG . 15658 1 900 . 1 1 75 75 LEU C C 13 178.096 0.000 . 1 . . . . 75 LEU C . 15658 1 901 . 1 1 75 75 LEU CA C 13 58.554 0.000 . 1 . . . . 75 LEU CA . 15658 1 902 . 1 1 75 75 LEU CB C 13 42.413 0.000 . 1 . . . . 75 LEU CB . 15658 1 903 . 1 1 75 75 LEU CD1 C 13 24.819 0.000 . 2 . . . . 75 LEU CD1 . 15658 1 904 . 1 1 75 75 LEU CD2 C 13 26.479 0.000 . 2 . . . . 75 LEU CD2 . 15658 1 905 . 1 1 75 75 LEU CG C 13 26.525 0.000 . 1 . . . . 75 LEU CG . 15658 1 906 . 1 1 75 75 LEU N N 15 121.105 0.000 . 1 . . . . 75 LEU N . 15658 1 907 . 1 1 76 76 ASP H H 1 8.692 0.000 . 1 . . . . 76 ASP H . 15658 1 908 . 1 1 76 76 ASP HA H 1 4.484 0.000 . 1 . . . . 76 ASP HA . 15658 1 909 . 1 1 76 76 ASP HB2 H 1 2.775 0.000 . 2 . . . . 76 ASP HB2 . 15658 1 910 . 1 1 76 76 ASP HB3 H 1 2.722 0.000 . 2 . . . . 76 ASP HB3 . 15658 1 911 . 1 1 76 76 ASP C C 13 180.040 0.000 . 1 . . . . 76 ASP C . 15658 1 912 . 1 1 76 76 ASP CA C 13 57.336 0.000 . 1 . . . . 76 ASP CA . 15658 1 913 . 1 1 76 76 ASP CB C 13 39.933 0.000 . 1 . . . . 76 ASP CB . 15658 1 914 . 1 1 76 76 ASP N N 15 117.504 0.000 . 1 . . . . 76 ASP N . 15658 1 915 . 1 1 77 77 LEU H H 1 8.002 0.000 . 1 . . . . 77 LEU H . 15658 1 916 . 1 1 77 77 LEU HA H 1 4.273 0.000 . 1 . . . . 77 LEU HA . 15658 1 917 . 1 1 77 77 LEU HB2 H 1 2.028 0.000 . 2 . . . . 77 LEU HB2 . 15658 1 918 . 1 1 77 77 LEU HB3 H 1 1.915 0.000 . 2 . . . . 77 LEU HB3 . 15658 1 919 . 1 1 77 77 LEU HD11 H 1 0.967 0.000 . 1 . . . . 77 LEU HD11 . 15658 1 920 . 1 1 77 77 LEU HD12 H 1 0.967 0.000 . 1 . . . . 77 LEU HD12 . 15658 1 921 . 1 1 77 77 LEU HD13 H 1 0.967 0.000 . 1 . . . . 77 LEU HD13 . 15658 1 922 . 1 1 77 77 LEU HD21 H 1 0.967 0.000 . 1 . . . . 77 LEU HD21 . 15658 1 923 . 1 1 77 77 LEU HD22 H 1 0.967 0.000 . 1 . . . . 77 LEU HD22 . 15658 1 924 . 1 1 77 77 LEU HD23 H 1 0.967 0.000 . 1 . . . . 77 LEU HD23 . 15658 1 925 . 1 1 77 77 LEU HG H 1 1.827 0.000 . 1 . . . . 77 LEU HG . 15658 1 926 . 1 1 77 77 LEU C C 13 179.831 0.000 . 1 . . . . 77 LEU C . 15658 1 927 . 1 1 77 77 LEU CA C 13 58.558 0.000 . 1 . . . . 77 LEU CA . 15658 1 928 . 1 1 77 77 LEU CB C 13 42.868 0.000 . 1 . . . . 77 LEU CB . 15658 1 929 . 1 1 77 77 LEU CD1 C 13 25.257 0.000 . 1 . . . . 77 LEU CD1 . 15658 1 930 . 1 1 77 77 LEU CD2 C 13 25.257 0.000 . 1 . . . . 77 LEU CD2 . 15658 1 931 . 1 1 77 77 LEU CG C 13 27.086 0.000 . 1 . . . . 77 LEU CG . 15658 1 932 . 1 1 77 77 LEU N N 15 122.948 0.000 . 1 . . . . 77 LEU N . 15658 1 933 . 1 1 78 78 ILE H H 1 8.270 0.000 . 1 . . . . 78 ILE H . 15658 1 934 . 1 1 78 78 ILE HA H 1 3.742 0.000 . 1 . . . . 78 ILE HA . 15658 1 935 . 1 1 78 78 ILE HB H 1 1.940 0.000 . 1 . . . . 78 ILE HB . 15658 1 936 . 1 1 78 78 ILE HD11 H 1 0.798 0.000 . 1 . . . . 78 ILE HD11 . 15658 1 937 . 1 1 78 78 ILE HD12 H 1 0.798 0.000 . 1 . . . . 78 ILE HD12 . 15658 1 938 . 1 1 78 78 ILE HD13 H 1 0.798 0.000 . 1 . . . . 78 ILE HD13 . 15658 1 939 . 1 1 78 78 ILE HG12 H 1 1.729 0.000 . 2 . . . . 78 ILE HG12 . 15658 1 940 . 1 1 78 78 ILE HG13 H 1 1.285 0.000 . 2 . . . . 78 ILE HG13 . 15658 1 941 . 1 1 78 78 ILE HG21 H 1 0.870 0.000 . 1 . . . . 78 ILE HG21 . 15658 1 942 . 1 1 78 78 ILE HG22 H 1 0.870 0.000 . 1 . . . . 78 ILE HG22 . 15658 1 943 . 1 1 78 78 ILE HG23 H 1 0.870 0.000 . 1 . . . . 78 ILE HG23 . 15658 1 944 . 1 1 78 78 ILE C C 13 177.668 0.000 . 1 . . . . 78 ILE C . 15658 1 945 . 1 1 78 78 ILE CA C 13 64.774 0.000 . 1 . . . . 78 ILE CA . 15658 1 946 . 1 1 78 78 ILE CB C 13 37.415 0.000 . 1 . . . . 78 ILE CB . 15658 1 947 . 1 1 78 78 ILE CD1 C 13 13.159 0.000 . 1 . . . . 78 ILE CD1 . 15658 1 948 . 1 1 78 78 ILE CG1 C 13 28.887 0.000 . 1 . . . . 78 ILE CG1 . 15658 1 949 . 1 1 78 78 ILE CG2 C 13 17.381 0.000 . 1 . . . . 78 ILE CG2 . 15658 1 950 . 1 1 78 78 ILE N N 15 119.763 0.000 . 1 . . . . 78 ILE N . 15658 1 951 . 1 1 79 79 ASN H H 1 8.871 0.000 . 1 . . . . 79 ASN H . 15658 1 952 . 1 1 79 79 ASN HA H 1 4.906 0.000 . 1 . . . . 79 ASN HA . 15658 1 953 . 1 1 79 79 ASN HB2 H 1 3.090 0.000 . 2 . . . . 79 ASN HB2 . 15658 1 954 . 1 1 79 79 ASN HB3 H 1 2.767 0.000 . 2 . . . . 79 ASN HB3 . 15658 1 955 . 1 1 79 79 ASN HD21 H 1 7.324 0.000 . 1 . . . . 79 ASN HD21 . 15658 1 956 . 1 1 79 79 ASN HD22 H 1 7.661 0.000 . 1 . . . . 79 ASN HD22 . 15658 1 957 . 1 1 79 79 ASN C C 13 179.445 0.000 . 1 . . . . 79 ASN C . 15658 1 958 . 1 1 79 79 ASN CA C 13 55.502 0.000 . 1 . . . . 79 ASN CA . 15658 1 959 . 1 1 79 79 ASN CB C 13 37.294 0.000 . 1 . . . . 79 ASN CB . 15658 1 960 . 1 1 79 79 ASN N N 15 117.872 0.000 . 1 . . . . 79 ASN N . 15658 1 961 . 1 1 79 79 ASN ND2 N 15 107.721 0.000 . 1 . . . . 79 ASN ND2 . 15658 1 962 . 1 1 80 80 GLY H H 1 8.419 0.000 . 1 . . . . 80 GLY H . 15658 1 963 . 1 1 80 80 GLY HA2 H 1 4.025 0.000 . 1 . . . . 80 GLY HA2 . 15658 1 964 . 1 1 80 80 GLY HA3 H 1 4.025 0.000 . 1 . . . . 80 GLY HA3 . 15658 1 965 . 1 1 80 80 GLY C C 13 175.723 0.000 . 1 . . . . 80 GLY C . 15658 1 966 . 1 1 80 80 GLY CA C 13 47.110 0.000 . 1 . . . . 80 GLY CA . 15658 1 967 . 1 1 80 80 GLY N N 15 110.068 0.000 . 1 . . . . 80 GLY N . 15658 1 968 . 1 1 81 81 ALA H H 1 7.590 0.000 . 1 . . . . 81 ALA H . 15658 1 969 . 1 1 81 81 ALA HA H 1 4.457 0.000 . 1 . . . . 81 ALA HA . 15658 1 970 . 1 1 81 81 ALA HB1 H 1 1.621 0.000 . 1 . . . . 81 ALA HB1 . 15658 1 971 . 1 1 81 81 ALA HB2 H 1 1.621 0.000 . 1 . . . . 81 ALA HB2 . 15658 1 972 . 1 1 81 81 ALA HB3 H 1 1.621 0.000 . 1 . . . . 81 ALA HB3 . 15658 1 973 . 1 1 81 81 ALA C C 13 180.509 0.000 . 1 . . . . 81 ALA C . 15658 1 974 . 1 1 81 81 ALA CA C 13 54.329 0.000 . 1 . . . . 81 ALA CA . 15658 1 975 . 1 1 81 81 ALA CB C 13 18.728 0.000 . 1 . . . . 81 ALA CB . 15658 1 976 . 1 1 81 81 ALA N N 15 124.065 0.000 . 1 . . . . 81 ALA N . 15658 1 977 . 1 1 82 82 LEU H H 1 8.282 0.000 . 1 . . . . 82 LEU H . 15658 1 978 . 1 1 82 82 LEU HA H 1 4.211 0.000 . 1 . . . . 82 LEU HA . 15658 1 979 . 1 1 82 82 LEU HB2 H 1 2.012 0.000 . 2 . . . . 82 LEU HB2 . 15658 1 980 . 1 1 82 82 LEU HB3 H 1 1.560 0.000 . 2 . . . . 82 LEU HB3 . 15658 1 981 . 1 1 82 82 LEU HD11 H 1 0.983 0.000 . 2 . . . . 82 LEU HD11 . 15658 1 982 . 1 1 82 82 LEU HD12 H 1 0.983 0.000 . 2 . . . . 82 LEU HD12 . 15658 1 983 . 1 1 82 82 LEU HD13 H 1 0.983 0.000 . 2 . . . . 82 LEU HD13 . 15658 1 984 . 1 1 82 82 LEU HD21 H 1 0.985 0.000 . 2 . . . . 82 LEU HD21 . 15658 1 985 . 1 1 82 82 LEU HD22 H 1 0.985 0.000 . 2 . . . . 82 LEU HD22 . 15658 1 986 . 1 1 82 82 LEU HD23 H 1 0.985 0.000 . 2 . . . . 82 LEU HD23 . 15658 1 987 . 1 1 82 82 LEU HG H 1 1.845 0.000 . 1 . . . . 82 LEU HG . 15658 1 988 . 1 1 82 82 LEU C C 13 178.790 0.000 . 1 . . . . 82 LEU C . 15658 1 989 . 1 1 82 82 LEU CA C 13 57.027 0.000 . 1 . . . . 82 LEU CA . 15658 1 990 . 1 1 82 82 LEU CB C 13 42.635 0.000 . 1 . . . . 82 LEU CB . 15658 1 991 . 1 1 82 82 LEU CD1 C 13 25.982 0.000 . 2 . . . . 82 LEU CD1 . 15658 1 992 . 1 1 82 82 LEU CD2 C 13 24.086 0.000 . 2 . . . . 82 LEU CD2 . 15658 1 993 . 1 1 82 82 LEU CG C 13 27.222 0.000 . 1 . . . . 82 LEU CG . 15658 1 994 . 1 1 82 82 LEU N N 15 119.913 0.000 . 1 . . . . 82 LEU N . 15658 1 995 . 1 1 83 83 ALA H H 1 7.955 0.000 . 1 . . . . 83 ALA H . 15658 1 996 . 1 1 83 83 ALA HA H 1 4.285 0.000 . 1 . . . . 83 ALA HA . 15658 1 997 . 1 1 83 83 ALA HB1 H 1 1.605 0.000 . 1 . . . . 83 ALA HB1 . 15658 1 998 . 1 1 83 83 ALA HB2 H 1 1.605 0.000 . 1 . . . . 83 ALA HB2 . 15658 1 999 . 1 1 83 83 ALA HB3 H 1 1.605 0.000 . 1 . . . . 83 ALA HB3 . 15658 1 1000 . 1 1 83 83 ALA C C 13 178.683 0.000 . 1 . . . . 83 ALA C . 15658 1 1001 . 1 1 83 83 ALA CA C 13 54.032 0.000 . 1 . . . . 83 ALA CA . 15658 1 1002 . 1 1 83 83 ALA CB C 13 19.117 0.000 . 1 . . . . 83 ALA CB . 15658 1 1003 . 1 1 83 83 ALA N N 15 121.314 0.000 . 1 . . . . 83 ALA N . 15658 1 1004 . 1 1 84 84 GLU H H 1 7.741 0.000 . 1 . . . . 84 GLU H . 15658 1 1005 . 1 1 84 84 GLU HA H 1 4.389 0.000 . 1 . . . . 84 GLU HA . 15658 1 1006 . 1 1 84 84 GLU HB2 H 1 2.274 0.000 . 2 . . . . 84 GLU HB2 . 15658 1 1007 . 1 1 84 84 GLU HB3 H 1 2.128 0.000 . 2 . . . . 84 GLU HB3 . 15658 1 1008 . 1 1 84 84 GLU HG2 H 1 2.535 0.000 . 2 . . . . 84 GLU HG2 . 15658 1 1009 . 1 1 84 84 GLU HG3 H 1 2.470 0.000 . 2 . . . . 84 GLU HG3 . 15658 1 1010 . 1 1 84 84 GLU C C 13 176.288 0.000 . 1 . . . . 84 GLU C . 15658 1 1011 . 1 1 84 84 GLU CA C 13 56.755 0.000 . 1 . . . . 84 GLU CA . 15658 1 1012 . 1 1 84 84 GLU CB C 13 30.032 0.000 . 1 . . . . 84 GLU CB . 15658 1 1013 . 1 1 84 84 GLU CG C 13 35.889 0.000 . 1 . . . . 84 GLU CG . 15658 1 1014 . 1 1 84 84 GLU N N 15 117.075 0.000 . 1 . . . . 84 GLU N . 15658 1 1015 . 1 1 85 85 ALA H H 1 7.825 0.000 . 1 . . . . 85 ALA H . 15658 1 1016 . 1 1 85 85 ALA HA H 1 4.473 0.000 . 1 . . . . 85 ALA HA . 15658 1 1017 . 1 1 85 85 ALA HB1 H 1 1.572 0.000 . 1 . . . . 85 ALA HB1 . 15658 1 1018 . 1 1 85 85 ALA HB2 H 1 1.572 0.000 . 1 . . . . 85 ALA HB2 . 15658 1 1019 . 1 1 85 85 ALA HB3 H 1 1.572 0.000 . 1 . . . . 85 ALA HB3 . 15658 1 1020 . 1 1 85 85 ALA C C 13 176.532 0.000 . 1 . . . . 85 ALA C . 15658 1 1021 . 1 1 85 85 ALA CA C 13 52.551 0.000 . 1 . . . . 85 ALA CA . 15658 1 1022 . 1 1 85 85 ALA CB C 13 19.431 0.000 . 1 . . . . 85 ALA CB . 15658 1 1023 . 1 1 85 85 ALA N N 15 124.103 0.000 . 1 . . . . 85 ALA N . 15658 1 1024 . 1 1 86 86 ALA H H 1 7.957 0.000 . 1 . . . . 86 ALA H . 15658 1 1025 . 1 1 86 86 ALA HA H 1 4.225 0.000 . 1 . . . . 86 ALA HA . 15658 1 1026 . 1 1 86 86 ALA HB1 H 1 1.483 0.000 . 1 . . . . 86 ALA HB1 . 15658 1 1027 . 1 1 86 86 ALA HB2 H 1 1.483 0.000 . 1 . . . . 86 ALA HB2 . 15658 1 1028 . 1 1 86 86 ALA HB3 H 1 1.483 0.000 . 1 . . . . 86 ALA HB3 . 15658 1 1029 . 1 1 86 86 ALA CA C 13 54.272 0.000 . 1 . . . . 86 ALA CA . 15658 1 1030 . 1 1 86 86 ALA CB C 13 20.068 0.000 . 1 . . . . 86 ALA CB . 15658 1 1031 . 1 1 86 86 ALA N N 15 129.128 0.000 . 1 . . . . 86 ALA N . 15658 1 1032 . 2 2 1 1 PNS H281 H 1 3.487 0.000 . 2 . . . . 42 PNS H28A . 15658 1 1033 . 2 2 1 1 PNS H282 H 1 3.893 0.000 . 2 . . . . 42 PNS H28B . 15658 1 1034 . 2 2 1 1 PNS H301 H 1 0.951 0.000 . 2 . . . . 42 PNS H30A . 15658 1 1035 . 2 2 1 1 PNS H302 H 1 0.951 0.000 . 2 . . . . 42 PNS H30B . 15658 1 1036 . 2 2 1 1 PNS H30C H 1 0.951 0.000 . 2 . . . . 42 PNS H30C . 15658 1 1037 . 2 2 1 1 PNS H311 H 1 1.063 0.000 . 2 . . . . 42 PNS H31A . 15658 1 1038 . 2 2 1 1 PNS H312 H 1 1.063 0.000 . 2 . . . . 42 PNS H31B . 15658 1 1039 . 2 2 1 1 PNS H31C H 1 1.063 0.000 . 2 . . . . 42 PNS H31C . 15658 1 1040 . 2 2 1 1 PNS H321 H 1 4.115 0.000 . 1 . . . . 42 PNS H32A . 15658 1 1041 . 2 2 1 1 PNS H361 H 1 8.135 0.000 . 1 . . . . 42 PNS H36A . 15658 1 1042 . 2 2 1 1 PNS H371 H 1 3.622 0.000 . 2 . . . . 42 PNS H37A . 15658 1 1043 . 2 2 1 1 PNS H372 H 1 3.622 0.000 . 2 . . . . 42 PNS H37B . 15658 1 1044 . 2 2 1 1 PNS H381 H 1 2.602 0.000 . 2 . . . . 42 PNS H38A . 15658 1 1045 . 2 2 1 1 PNS H382 H 1 2.602 0.000 . 2 . . . . 42 PNS H38B . 15658 1 1046 . 2 2 1 1 PNS H411 H 1 8.320 0.000 . 1 . . . . 42 PNS H41A . 15658 1 1047 . 2 2 1 1 PNS H421 H 1 3.432 0.000 . 2 . . . . 42 PNS H42A . 15658 1 1048 . 2 2 1 1 PNS H422 H 1 3.432 0.000 . 2 . . . . 42 PNS H42B . 15658 1 1049 . 2 2 1 1 PNS H432 H 1 2.717 0.000 . 2 . . . . 42 PNS H43B . 15658 1 stop_ save_