data_25287 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25287 _Entry.Title ; Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-15 _Entry.Accession_date 2014-10-15 _Entry.Last_release_date 2015-10-19 _Entry.Original_release_date 2015-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xu Dong . . . 25287 2 Christopher Bailey . . . 25287 3 Christopher Williams . . . 25287 4 John Crosby . . . 25287 5 Thomas Simpson . J. . 25287 6 Christine Willis . L. . 25287 7 Matthew Crump . P. . 25287 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25287 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACP . 25287 Actinorhodin . 25287 'ligand recognition' . 25287 'polyketide mimic' . 25287 'solution structure' . 25287 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25287 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 355 25287 '15N chemical shifts' 90 25287 '1H chemical shifts' 602 25287 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-10-19 . original BMRB . 25287 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25284 '3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein' 25287 PDB 2MVV 'BMRB Entry Tracking System' 25287 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25287 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Xu Dong . . . 25287 1 2 Christopher Bailey . . . 25287 1 3 Christopher Williams . . . 25287 1 4 John Crosby . . . 25287 1 5 Thomas Simpson . J. . 25287 1 6 Christine Willis . L. . 25287 1 7 Matthew Crump . P. . 25287 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25287 _Assembly.ID 1 _Assembly.Name '5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor' _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 $entity A . yes native no no . . . 25287 1 2 SXR 2 $entity_SXR B . yes native no no . . . 25287 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 SER 42 42 OG . 2 . 2 SXR 1 1 P24 . . . . . . . . . . 25287 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25287 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; 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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9133.160 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The 42nd residue is attached to SXR, 5-phenyl-3-oxo-pentyl ester; that is covalently bound to the Streptomyces coelicolor actinorhodin (act) PKS ACP. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1AF8 . . . . . . . . . . . . . . . . 25287 1 2 yes PDB 2KG8 . . . . . . . . . . . . . . . . 25287 1 3 yes PDB 2KGE . . . . . . . . . . . . . . . . 25287 1 4 no BMRB 15658 . act_holo-acp . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 5 no BMRB 15659 . act_ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 6 no BMRB 16196 . "acetyl Actinorhodin Acyl Carrier" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 7 no BMRB 16197 . "malonyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 8 no BMRB 16199 . butyryl-ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 9 no BMRB 16200 . "hexanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 10 no BMRB 16201 . "octanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 11 no BMRB 16202 . 3-oxo-butyl-ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 12 no BMRB 16203 . "3,5-dioxohexyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 13 no BMRB 25284 . entity . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 14 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 . . . . 25287 1 15 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 . . . . 25287 1 16 no PDB 2K0X . "The Actinorhodin Holo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 17 no PDB 2K0Y . "The Actinorhodin Apo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 25287 1 18 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 . . . . 25287 1 19 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 . . . . 25287 1 20 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 . . . . 25287 1 21 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 . . . . 25287 1 22 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 . . . . 25287 1 23 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 . . . . 25287 1 24 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 . . . . 25287 1 25 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 . . . . 25287 1 26 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 . . . . 25287 1 27 no EMBL CAA45045 . "Acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 28 no EMBL CAC44202 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 29 no GB AIJ13577 . "actinorhodin polyketide synthase ACP [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 30 no GB EFD66960 . "acyl carrier protein [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 31 no GB EOY50075 . "Acyl carrier protein [Streptomyces lividans 1326]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 32 no GB KKD13304 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces sp. WM6391]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 33 no REF NP_629239 . "actinorhodin polyketide synthase ACP [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 34 no REF WP_003973889 . "MULTISPECIES: actinorhodin polyketide synthase [Streptomyces]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 25287 1 35 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 . . . . 25287 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 . 25287 1 2 . ALA . 25287 1 3 . THR . 25287 1 4 . LEU . 25287 1 5 . LEU . 25287 1 6 . THR . 25287 1 7 . THR . 25287 1 8 . ASP . 25287 1 9 . ASP . 25287 1 10 . LEU . 25287 1 11 . ARG . 25287 1 12 . ARG . 25287 1 13 . ALA . 25287 1 14 . LEU . 25287 1 15 . VAL . 25287 1 16 . GLU . 25287 1 17 . SER . 25287 1 18 . ALA . 25287 1 19 . GLY . 25287 1 20 . GLU . 25287 1 21 . THR . 25287 1 22 . ASP . 25287 1 23 . GLY . 25287 1 24 . THR . 25287 1 25 . ASP . 25287 1 26 . LEU . 25287 1 27 . SER . 25287 1 28 . GLY . 25287 1 29 . ASP . 25287 1 30 . PHE . 25287 1 31 . LEU . 25287 1 32 . ASP . 25287 1 33 . LEU . 25287 1 34 . ARG . 25287 1 35 . PHE . 25287 1 36 . GLU . 25287 1 37 . ASP . 25287 1 38 . ILE . 25287 1 39 . GLY . 25287 1 40 . TYR . 25287 1 41 . ASP . 25287 1 42 . SER . 25287 1 43 . LEU . 25287 1 44 . ALA . 25287 1 45 . LEU . 25287 1 46 . MET . 25287 1 47 . GLU . 25287 1 48 . THR . 25287 1 49 . ALA . 25287 1 50 . ALA . 25287 1 51 . ARG . 25287 1 52 . LEU . 25287 1 53 . GLU . 25287 1 54 . SER . 25287 1 55 . ARG . 25287 1 56 . TYR . 25287 1 57 . GLY . 25287 1 58 . VAL . 25287 1 59 . SER . 25287 1 60 . ILE . 25287 1 61 . PRO . 25287 1 62 . ASP . 25287 1 63 . ASP . 25287 1 64 . VAL . 25287 1 65 . ALA . 25287 1 66 . GLY . 25287 1 67 . ARG . 25287 1 68 . VAL . 25287 1 69 . ASP . 25287 1 70 . THR . 25287 1 71 . PRO . 25287 1 72 . ARG . 25287 1 73 . GLU . 25287 1 74 . LEU . 25287 1 75 . LEU . 25287 1 76 . ASP . 25287 1 77 . LEU . 25287 1 78 . ILE . 25287 1 79 . ASN . 25287 1 80 . GLY . 25287 1 81 . ALA . 25287 1 82 . LEU . 25287 1 83 . ALA . 25287 1 84 . GLU . 25287 1 85 . ALA . 25287 1 86 . ALA . 25287 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 25287 1 . ALA 2 2 25287 1 . THR 3 3 25287 1 . LEU 4 4 25287 1 . LEU 5 5 25287 1 . THR 6 6 25287 1 . THR 7 7 25287 1 . ASP 8 8 25287 1 . ASP 9 9 25287 1 . LEU 10 10 25287 1 . ARG 11 11 25287 1 . ARG 12 12 25287 1 . ALA 13 13 25287 1 . LEU 14 14 25287 1 . VAL 15 15 25287 1 . GLU 16 16 25287 1 . SER 17 17 25287 1 . ALA 18 18 25287 1 . GLY 19 19 25287 1 . GLU 20 20 25287 1 . THR 21 21 25287 1 . ASP 22 22 25287 1 . GLY 23 23 25287 1 . THR 24 24 25287 1 . ASP 25 25 25287 1 . LEU 26 26 25287 1 . SER 27 27 25287 1 . GLY 28 28 25287 1 . ASP 29 29 25287 1 . PHE 30 30 25287 1 . LEU 31 31 25287 1 . ASP 32 32 25287 1 . LEU 33 33 25287 1 . ARG 34 34 25287 1 . PHE 35 35 25287 1 . GLU 36 36 25287 1 . ASP 37 37 25287 1 . ILE 38 38 25287 1 . GLY 39 39 25287 1 . TYR 40 40 25287 1 . ASP 41 41 25287 1 . SER 42 42 25287 1 . LEU 43 43 25287 1 . ALA 44 44 25287 1 . LEU 45 45 25287 1 . MET 46 46 25287 1 . GLU 47 47 25287 1 . THR 48 48 25287 1 . ALA 49 49 25287 1 . ALA 50 50 25287 1 . ARG 51 51 25287 1 . LEU 52 52 25287 1 . GLU 53 53 25287 1 . SER 54 54 25287 1 . ARG 55 55 25287 1 . TYR 56 56 25287 1 . GLY 57 57 25287 1 . VAL 58 58 25287 1 . SER 59 59 25287 1 . ILE 60 60 25287 1 . PRO 61 61 25287 1 . ASP 62 62 25287 1 . ASP 63 63 25287 1 . VAL 64 64 25287 1 . ALA 65 65 25287 1 . GLY 66 66 25287 1 . ARG 67 67 25287 1 . VAL 68 68 25287 1 . ASP 69 69 25287 1 . THR 70 70 25287 1 . PRO 71 71 25287 1 . ARG 72 72 25287 1 . GLU 73 73 25287 1 . LEU 74 74 25287 1 . LEU 75 75 25287 1 . ASP 76 76 25287 1 . LEU 77 77 25287 1 . ILE 78 78 25287 1 . ASN 79 79 25287 1 . GLY 80 80 25287 1 . ALA 81 81 25287 1 . LEU 82 82 25287 1 . ALA 83 83 25287 1 . GLU 84 84 25287 1 . ALA 85 85 25287 1 . ALA 86 86 25287 1 stop_ save_ save_entity_SXR _Entity.Sf_category entity _Entity.Sf_framecode entity_SXR _Entity.Entry_ID 25287 _Entity.ID 2 _Entity.BMRB_code SXR _Entity.Name entity_SXR _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 SXR _Entity.Nonpolymer_comp_label $chem_comp_SXR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 502.561 _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 ; N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide ; BMRB 25287 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide ; BMRB 25287 2 SXR 'Three letter code' 25287 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 SXR $chem_comp_SXR 25287 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 25287 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 1902 organism . 'Streptomyces coelicolor' 'Streptomyces coelicolor' . . Bacteria . Streptomyces coelicolor A3(2) . . . . . . . . . . . . 25287 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 25287 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'pET 11c' . . . 25287 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SXR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SXR _Chem_comp.Entry_ID 25287 _Chem_comp.ID SXR _Chem_comp.Provenance PDB _Chem_comp.Name ; N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SXR _Chem_comp.PDB_code SXR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-10-17 _Chem_comp.Modified_date 2014-10-17 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SXR _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/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 yes _Chem_comp.Formula 'C22 H35 N2 O7 P S' _Chem_comp.Formula_weight 502.561 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MVV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O SMILES 'OpenEye OEToolkits' 1.7.6 25287 SXR CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25287 SXR CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1 SMILES_CANONICAL CACTVS 3.385 25287 SXR CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1 SMILES CACTVS 3.385 25287 SXR FUUCQARVEOTYOO-HXUWFJFHSA-N InChIKey InChI 1.03 25287 SXR ; InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1 ; InChI InChI 1.03 25287 SXR O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O SMILES ACDLabs 12.01 25287 SXR 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 ; N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide ; 'SYSTEMATIC NAME' ACDLabs 12.01 25287 SXR ; [(3S)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(3-oxidanylidene-5-phenyl-pentyl)sulfanylethylamino]propyl]amino]butyl] dihydrogen phosphite ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25287 SXR 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 P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 7.011 . 11.798 . -3.966 . 8.692 2.838 -0.706 1 . 25287 SXR O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 7.721 . 10.549 . -4.586 . 7.227 3.490 -0.861 2 . 25287 SXR O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 7.942 . 12.960 . -3.586 . 9.442 3.919 0.223 3 . 25287 SXR O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 5.954 . 12.384 . -4.966 . 8.416 1.639 0.332 4 . 25287 SXR C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 4.960 . 11.551 . -5.721 . 8.047 0.321 -0.081 5 . 25287 SXR C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 4.003 . 12.483 . -6.471 . 7.863 -0.567 1.151 6 . 25287 SXR C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 3.088 . 13.097 . -5.426 . 9.175 -0.627 1.936 7 . 25287 SXR C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 4.810 . 13.582 . -7.152 . 6.763 0.016 2.040 8 . 25287 SXR C32 C32 C32 C32 . C . . S 0 . . . 1 no no . . . . 3.153 . 11.685 . -7.562 . 7.468 -1.977 0.709 9 . 25287 SXR O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 4.008 . 11.203 . -8.601 . 8.549 -2.570 -0.014 10 . 25287 SXR C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 2.139 . 12.616 . -8.235 . 6.252 -1.903 -0.178 11 . 25287 SXR O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 0.999 . 12.782 . -7.786 . 6.357 -2.107 -1.369 12 . 25287 SXR N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 2.579 . 13.242 . -9.307 . 5.048 -1.610 0.352 13 . 25287 SXR C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 1.793 . 14.202 . -10.086 . 3.849 -1.649 -0.488 14 . 25287 SXR C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 2.373 . 15.621 . -9.969 . 2.625 -1.278 0.352 15 . 25287 SXR C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 2.437 . 16.149 . -8.520 . 1.391 -1.318 -0.512 16 . 25287 SXR O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 3.298 . 16.968 . -8.170 . 1.482 -1.613 -1.685 17 . 25287 SXR N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 1.548 . 15.622 . -7.684 . 0.187 -1.025 0.018 18 . 25287 SXR C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 1.444 . 15.926 . -6.264 . -1.012 -1.064 -0.823 19 . 25287 SXR C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -0.005 . 15.951 . -5.798 . -2.236 -0.693 0.018 20 . 25287 SXR S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -0.109 . 16.406 . -4.134 . -3.721 -0.741 -1.023 21 . 25287 SXR C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 0.040 . 8.196 . -1.008 . -12.054 -0.447 0.613 22 . 25287 SXR C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -0.591 . 6.947 . -0.947 . -13.363 -0.374 0.173 23 . 25287 SXR C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -1.447 . 6.548 . -1.975 . -13.859 0.816 -0.325 24 . 25287 SXR C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -1.677 . 7.392 . -3.064 . -13.047 1.934 -0.383 25 . 25287 SXR C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -1.049 . 8.640 . -3.122 . -11.738 1.861 0.057 26 . 25287 SXR C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -0.180 . 9.059 . -2.093 . -11.242 0.670 0.556 27 . 25287 SXR C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.500 . 10.397 . -2.149 . -9.816 0.591 1.036 28 . 25287 SXR C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.395 . 11.524 . -2.638 . -8.908 0.186 -0.127 29 . 25287 SXR C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -0.058 . 12.890 . -2.056 . -7.482 0.107 0.354 30 . 25287 SXR O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 0.616 . 12.983 . -1.019 . -7.219 0.349 1.508 31 . 25287 SXR C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -0.554 . 14.142 . -2.750 . -6.384 -0.275 -0.605 32 . 25287 SXR C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 0.535 . 14.997 . -3.359 . -5.043 -0.281 0.132 33 . 25287 SXR H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 7.073 . 9.884 . -4.789 . 6.620 2.967 -1.401 34 . 25287 SXR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 7.429 . 13.671 . -3.220 . 9.692 4.730 -0.241 35 . 25287 SXR H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 5.488 . 10.907 . -6.440 . 7.113 0.365 -0.641 36 . 25287 SXR H28B H28B H28B H28B . H . . N 0 . . . 0 no no . . . . 4.391 . 10.926 . -5.017 . 8.831 -0.094 -0.715 37 . 25287 SXR H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 2.377 . 13.779 . -5.916 . 9.484 0.382 2.207 38 . 25287 SXR H30B H30B H30B H30B . H . . N 0 . . . 0 no no . . . . 2.534 . 12.299 . -4.909 . 9.030 -1.217 2.841 39 . 25287 SXR H30C H30C H30C H30C . H . . N 0 . . . 0 no no . . . . 3.690 . 13.658 . -4.696 . 9.946 -1.090 1.321 40 . 25287 SXR H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 4.129 . 14.256 . -7.693 . 5.864 0.178 1.446 41 . 25287 SXR H31B H31B H31B H31B . H . . N 0 . . . 0 no no . . . . 5.365 . 14.153 . -6.393 . 6.543 -0.680 2.849 42 . 25287 SXR H31C H31C H31C H31C . H . . N 0 . . . 0 no no . . . . 5.519 . 13.130 . -7.861 . 7.098 0.965 2.458 43 . 25287 SXR H32A H32A H32A H32A . H . . N 0 . . . 0 no no . . . . 2.625 . 10.858 . -7.066 . 7.242 -2.583 1.586 44 . 25287 SXR H33A H33A H33A H33A . H . . N 0 . . . 0 no no . . . . 3.491 . 10.731 . -9.243 . 8.805 -2.083 -0.809 45 . 25287 SXR H36A H36A H36A H36A . H . . N 0 . . . 0 no no . . . . 3.512 . 13.049 . -9.610 . 4.976 -1.374 1.290 46 . 25287 SXR H37A H37A H37A H37A . H . . N 0 . . . 0 no no . . . . 1.800 . 13.898 . -11.143 . 3.956 -0.937 -1.307 47 . 25287 SXR H37B H37B H37B H37B . H . . N 0 . . . 0 no no . . . . 0.758 . 14.205 . -9.712 . 3.721 -2.653 -0.894 48 . 25287 SXR H38A H38A H38A H38A . H . . N 0 . . . 0 no no . . . . 3.393 . 15.614 . -10.381 . 2.518 -1.990 1.171 49 . 25287 SXR H38B H38B H38B H38B . H . . N 0 . . . 0 no no . . . . 1.743 . 16.303 . -10.559 . 2.753 -0.275 0.757 50 . 25287 SXR H41A H41A H41A H41A . H . . N 0 . . . 0 no no . . . . 0.897 . 14.963 . -8.061 . 0.115 -0.789 0.956 51 . 25287 SXR H42A H42A H42A H42A . H . . N 0 . . . 0 no no . . . . 1.988 . 15.158 . -5.694 . -0.905 -0.352 -1.641 52 . 25287 SXR H42B H42B H42B H42B . H . . N 0 . . . 0 no no . . . . 1.896 . 16.911 . -6.076 . -1.140 -2.067 -1.228 53 . 25287 SXR H43A H43A H43A H43A . H . . N 0 . . . 0 no no . . . . -0.566 . 16.676 . -6.406 . -2.343 -1.405 0.837 54 . 25287 SXR H43B H43B H43B H43B . H . . N 0 . . . 0 no no . . . . -0.442 . 14.950 . -5.926 . -2.108 0.311 0.423 55 . 25287 SXR H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 0.703 . 8.498 . -0.211 . -11.668 -1.375 1.007 56 . 25287 SXR H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -0.415 . 6.293 . -0.105 . -13.997 -1.247 0.218 57 . 25287 SXR H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -1.933 . 5.584 . -1.928 . -14.881 0.873 -0.670 58 . 25287 SXR H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -2.338 . 7.081 . -3.859 . -13.434 2.863 -0.772 59 . 25287 SXR H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . -1.231 . 9.291 . -3.964 . -11.104 2.733 0.012 60 . 25287 SXR H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 0.852 . 10.649 . -1.138 . -9.506 1.564 1.417 61 . 25287 SXR H5B H5B H5B H5B . H . . N 0 . . . 1 no no . . . . 1.361 . 10.319 . -2.829 . -9.741 -0.151 1.831 62 . 25287 SXR H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . -0.306 . 11.584 . -3.733 . -9.217 -0.787 -0.508 63 . 25287 SXR H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . -1.433 . 11.281 . -2.368 . -8.983 0.928 -0.921 64 . 25287 SXR H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -1.242 . 13.840 . -3.553 . -6.582 -1.269 -1.007 65 . 25287 SXR H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . -1.097 . 14.751 . -2.012 . -6.347 0.447 -1.421 66 . 25287 SXR H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 1.082 . 14.400 . -4.104 . -5.080 -1.003 0.948 67 . 25287 SXR H1B H1B H1B H1B . H . . N 0 . . . 1 no no . . . . 1.226 . 15.313 . -2.564 . -4.845 0.712 0.534 68 . 25287 SXR 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 P24 O26 no N 1 . 25287 SXR 2 . SING P24 O23 no N 2 . 25287 SXR 3 . SING P24 O27 no N 3 . 25287 SXR 4 . SING O27 C28 no N 4 . 25287 SXR 5 . SING C28 C29 no N 5 . 25287 SXR 6 . SING C29 C30 no N 6 . 25287 SXR 7 . SING C29 C31 no N 7 . 25287 SXR 8 . SING C29 C32 no N 8 . 25287 SXR 9 . SING C32 O33 no N 9 . 25287 SXR 10 . SING C32 C34 no N 10 . 25287 SXR 11 . DOUB C34 O35 no N 11 . 25287 SXR 12 . SING C34 N36 no N 12 . 25287 SXR 13 . SING N36 C37 no N 13 . 25287 SXR 14 . SING C37 C38 no N 14 . 25287 SXR 15 . SING C38 C39 no N 15 . 25287 SXR 16 . DOUB C39 O40 no N 16 . 25287 SXR 17 . SING C39 N41 no N 17 . 25287 SXR 18 . SING N41 C42 no N 18 . 25287 SXR 19 . SING C42 C43 no N 19 . 25287 SXR 20 . SING C43 S1 no N 20 . 25287 SXR 21 . SING S1 C1 no N 21 . 25287 SXR 22 . DOUB C11 C10 yes N 22 . 25287 SXR 23 . SING C11 C6 yes N 23 . 25287 SXR 24 . SING C10 C9 yes N 24 . 25287 SXR 25 . DOUB C9 C8 yes N 25 . 25287 SXR 26 . SING C8 C7 yes N 26 . 25287 SXR 27 . DOUB C7 C6 yes N 27 . 25287 SXR 28 . SING C6 C5 no N 28 . 25287 SXR 29 . SING C5 C4 no N 29 . 25287 SXR 30 . SING C4 C3 no N 30 . 25287 SXR 31 . DOUB C3 O3 no N 31 . 25287 SXR 32 . SING C3 C2 no N 32 . 25287 SXR 33 . SING C2 C1 no N 33 . 25287 SXR 34 . SING O26 H1 no N 34 . 25287 SXR 35 . SING O23 H2 no N 35 . 25287 SXR 36 . SING C28 H28A no N 36 . 25287 SXR 37 . SING C28 H28B no N 37 . 25287 SXR 38 . SING C30 H30A no N 38 . 25287 SXR 39 . SING C30 H30B no N 39 . 25287 SXR 40 . SING C30 H30C no N 40 . 25287 SXR 41 . SING C31 H31A no N 41 . 25287 SXR 42 . SING C31 H31B no N 42 . 25287 SXR 43 . SING C31 H31C no N 43 . 25287 SXR 44 . SING C32 H32A no N 44 . 25287 SXR 45 . SING O33 H33A no N 45 . 25287 SXR 46 . SING N36 H36A no N 46 . 25287 SXR 47 . SING C37 H37A no N 47 . 25287 SXR 48 . SING C37 H37B no N 48 . 25287 SXR 49 . SING C38 H38A no N 49 . 25287 SXR 50 . SING C38 H38B no N 50 . 25287 SXR 51 . SING N41 H41A no N 51 . 25287 SXR 52 . SING C42 H42A no N 52 . 25287 SXR 53 . SING C42 H42B no N 53 . 25287 SXR 54 . SING C43 H43A no N 54 . 25287 SXR 55 . SING C43 H43B no N 55 . 25287 SXR 56 . SING C11 H11A no N 56 . 25287 SXR 57 . SING C10 H10A no N 57 . 25287 SXR 58 . SING C9 H9A no N 58 . 25287 SXR 59 . SING C8 H8A no N 59 . 25287 SXR 60 . SING C7 H7A no N 60 . 25287 SXR 61 . SING C5 H5A no N 61 . 25287 SXR 62 . SING C5 H5B no N 62 . 25287 SXR 63 . SING C4 H4A no N 63 . 25287 SXR 64 . SING C4 H4B no N 64 . 25287 SXR 65 . SING C2 H2A no N 65 . 25287 SXR 66 . SING C2 H2B no N 66 . 25287 SXR 67 . SING C1 H1A no N 67 . 25287 SXR 68 . SING C1 H1B no N 68 . 25287 SXR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25287 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity '[U-98% 13C; U-98% 15N]' . . 1 $entity . . 1.5 1 2 mM 0.2 . . . 25287 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 25287 1 3 H2O 'natural abundance' . . . . . . 95 . . % 1 . . . 25287 1 4 D2O 'natural abundance' . . . . . . 5 . . % 1 . . . 25287 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25287 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 25287 1 pH 5.5 0.1 pH 25287 1 pressure 1 . atm 25287 1 temperature 298 0.5 K 25287 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25287 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25287 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25287 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25287 _Software.ID 2 _Software.Name Analysis _Software.Version v1.15 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25287 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25287 2 'data analysis' 25287 2 'peak picking' 25287 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25287 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25287 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25287 3 'structure solution' 25287 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 25287 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25287 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25287 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25287 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25287 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25287 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25287 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25287 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25287 6 'geometry optimization' 25287 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Unity_inova_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Unity_inova_600 _NMR_spectrometer.Entry_ID 25287 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model Unity _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 25287 _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 Unity_inova_600 Agilent Unity . 600 'cryoprobe equipped' . . 25287 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 25287 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 12 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Unity_inova_600 . . . . . . . . . . . . . . . . 25287 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25287 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.78 internal indirect 0.251449530 . . . . . . . . . 25287 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . . . . . 25287 1 N 15 water protons . . . . ppm 4.78 internal indirect 0.101329118 . . . . . . . . . 25287 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 25287 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25287 1 3 '3D C(CO)NH' . . . 25287 1 4 '3D HNCO' . . . 25287 1 5 '3D HNCA' . . . 25287 1 6 '3D HNCACB' . . . 25287 1 7 '3D 1H-13C NOESY' . . . 25287 1 9 '3D H(CCO)NH' . . . 25287 1 10 '3D HCCH-TOCSY' . . . 25287 1 11 '3D 1H-15N NOESY' . . . 25287 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 4.280 0.000 . 1 . . . A 2 ALA HA . 25287 1 2 . 1 1 2 2 ALA HB1 H 1 1.645 0.000 . 1 . . . A 2 ALA HB1 . 25287 1 3 . 1 1 2 2 ALA HB2 H 1 1.645 0.000 . 1 . . . A 2 ALA HB2 . 25287 1 4 . 1 1 2 2 ALA HB3 H 1 1.645 0.000 . 1 . . . A 2 ALA HB3 . 25287 1 5 . 1 1 2 2 ALA C C 13 173.689 0.000 . 1 . . . A 2 ALA C . 25287 1 6 . 1 1 2 2 ALA CA C 13 52.026 0.000 . 1 . . . A 2 ALA CA . 25287 1 7 . 1 1 2 2 ALA CB C 13 20.087 0.000 . 1 . . . A 2 ALA CB . 25287 1 8 . 1 1 3 3 THR H H 1 8.666 0.000 . 1 . . . A 3 THR H . 25287 1 9 . 1 1 3 3 THR HA H 1 4.386 0.000 . 1 . . . A 3 THR HA . 25287 1 10 . 1 1 3 3 THR HB H 1 4.182 0.000 . 1 . . . A 3 THR HB . 25287 1 11 . 1 1 3 3 THR HG21 H 1 1.374 0.000 . 1 . . . A 3 THR HG21 . 25287 1 12 . 1 1 3 3 THR HG22 H 1 1.374 0.000 . 1 . . . A 3 THR HG22 . 25287 1 13 . 1 1 3 3 THR HG23 H 1 1.374 0.000 . 1 . . . A 3 THR HG23 . 25287 1 14 . 1 1 3 3 THR C C 13 172.917 0.000 . 1 . . . A 3 THR C . 25287 1 15 . 1 1 3 3 THR CA C 13 62.723 0.000 . 1 . . . A 3 THR CA . 25287 1 16 . 1 1 3 3 THR CB C 13 69.857 0.000 . 1 . . . A 3 THR CB . 25287 1 17 . 1 1 3 3 THR CG2 C 13 22.063 0.000 . 1 . . . A 3 THR CG2 . 25287 1 18 . 1 1 3 3 THR N N 15 117.470 0.000 . 1 . . . A 3 THR N . 25287 1 19 . 1 1 4 4 LEU H H 1 8.154 0.000 . 1 . . . A 4 LEU H . 25287 1 20 . 1 1 4 4 LEU HA H 1 4.360 0.000 . 1 . . . A 4 LEU HA . 25287 1 21 . 1 1 4 4 LEU HB2 H 1 1.604 0.000 . 2 . . . A 4 LEU HB2 . 25287 1 22 . 1 1 4 4 LEU HB3 H 1 1.480 0.000 . 2 . . . A 4 LEU HB3 . 25287 1 23 . 1 1 4 4 LEU HG H 1 1.705 0.000 . 1 . . . A 4 LEU HG . 25287 1 24 . 1 1 4 4 LEU HD11 H 1 0.885 0.000 . 2 . . . A 4 LEU HD11 . 25287 1 25 . 1 1 4 4 LEU HD12 H 1 0.885 0.000 . 2 . . . A 4 LEU HD12 . 25287 1 26 . 1 1 4 4 LEU HD13 H 1 0.885 0.000 . 2 . . . A 4 LEU HD13 . 25287 1 27 . 1 1 4 4 LEU HD21 H 1 0.946 0.000 . 2 . . . A 4 LEU HD21 . 25287 1 28 . 1 1 4 4 LEU HD22 H 1 0.946 0.000 . 2 . . . A 4 LEU HD22 . 25287 1 29 . 1 1 4 4 LEU HD23 H 1 0.946 0.000 . 2 . . . A 4 LEU HD23 . 25287 1 30 . 1 1 4 4 LEU C C 13 177.201 0.000 . 1 . . . A 4 LEU C . 25287 1 31 . 1 1 4 4 LEU CA C 13 54.852 0.000 . 1 . . . A 4 LEU CA . 25287 1 32 . 1 1 4 4 LEU CB C 13 42.706 0.000 . 1 . . . A 4 LEU CB . 25287 1 33 . 1 1 4 4 LEU CG C 13 27.286 0.000 . 1 . . . A 4 LEU CG . 25287 1 34 . 1 1 4 4 LEU CD1 C 13 23.680 0.000 . 2 . . . A 4 LEU CD1 . 25287 1 35 . 1 1 4 4 LEU CD2 C 13 25.201 0.000 . 2 . . . A 4 LEU CD2 . 25287 1 36 . 1 1 4 4 LEU N N 15 124.455 0.000 . 1 . . . A 4 LEU N . 25287 1 37 . 1 1 5 5 LEU H H 1 9.421 0.000 . 1 . . . A 5 LEU H . 25287 1 38 . 1 1 5 5 LEU HA H 1 4.544 0.000 . 1 . . . A 5 LEU HA . 25287 1 39 . 1 1 5 5 LEU HB2 H 1 1.584 0.000 . 2 . . . A 5 LEU HB2 . 25287 1 40 . 1 1 5 5 LEU HB3 H 1 1.371 0.000 . 2 . . . A 5 LEU HB3 . 25287 1 41 . 1 1 5 5 LEU HG H 1 1.563 0.000 . 1 . . . A 5 LEU HG . 25287 1 42 . 1 1 5 5 LEU HD11 H 1 0.601 0.000 . 2 . . . A 5 LEU HD11 . 25287 1 43 . 1 1 5 5 LEU HD12 H 1 0.601 0.000 . 2 . . . A 5 LEU HD12 . 25287 1 44 . 1 1 5 5 LEU HD13 H 1 0.601 0.000 . 2 . . . A 5 LEU HD13 . 25287 1 45 . 1 1 5 5 LEU HD21 H 1 0.639 0.000 . 2 . . . A 5 LEU HD21 . 25287 1 46 . 1 1 5 5 LEU HD22 H 1 0.639 0.000 . 2 . . . A 5 LEU HD22 . 25287 1 47 . 1 1 5 5 LEU HD23 H 1 0.639 0.000 . 2 . . . A 5 LEU HD23 . 25287 1 48 . 1 1 5 5 LEU C C 13 177.915 0.000 . 1 . . . A 5 LEU C . 25287 1 49 . 1 1 5 5 LEU CA C 13 55.376 0.000 . 1 . . . A 5 LEU CA . 25287 1 50 . 1 1 5 5 LEU CB C 13 42.862 0.000 . 1 . . . A 5 LEU CB . 25287 1 51 . 1 1 5 5 LEU CG C 13 27.706 0.000 . 1 . . . A 5 LEU CG . 25287 1 52 . 1 1 5 5 LEU CD1 C 13 25.533 0.000 . 2 . . . A 5 LEU CD1 . 25287 1 53 . 1 1 5 5 LEU CD2 C 13 25.357 0.000 . 2 . . . A 5 LEU CD2 . 25287 1 54 . 1 1 5 5 LEU N N 15 124.433 0.000 . 1 . . . A 5 LEU N . 25287 1 55 . 1 1 6 6 THR H H 1 9.044 0.000 . 1 . . . A 6 THR H . 25287 1 56 . 1 1 6 6 THR HA H 1 4.795 0.000 . 1 . . . A 6 THR HA . 25287 1 57 . 1 1 6 6 THR HB H 1 4.847 0.000 . 1 . . . A 6 THR HB . 25287 1 58 . 1 1 6 6 THR HG21 H 1 1.402 0.000 . 1 . . . A 6 THR HG21 . 25287 1 59 . 1 1 6 6 THR HG22 H 1 1.402 0.000 . 1 . . . A 6 THR HG22 . 25287 1 60 . 1 1 6 6 THR HG23 H 1 1.402 0.000 . 1 . . . A 6 THR HG23 . 25287 1 61 . 1 1 6 6 THR C C 13 175.951 0.000 . 1 . . . A 6 THR C . 25287 1 62 . 1 1 6 6 THR CA C 13 60.542 0.000 . 1 . . . A 6 THR CA . 25287 1 63 . 1 1 6 6 THR CB C 13 72.503 0.000 . 1 . . . A 6 THR CB . 25287 1 64 . 1 1 6 6 THR CG2 C 13 21.718 0.000 . 1 . . . A 6 THR CG2 . 25287 1 65 . 1 1 6 6 THR N N 15 114.654 0.000 . 1 . . . A 6 THR N . 25287 1 66 . 1 1 7 7 THR H H 1 8.840 0.000 . 1 . . . A 7 THR H . 25287 1 67 . 1 1 7 7 THR HA H 1 3.865 0.000 . 1 . . . A 7 THR HA . 25287 1 68 . 1 1 7 7 THR HB H 1 4.330 0.000 . 1 . . . A 7 THR HB . 25287 1 69 . 1 1 7 7 THR HG21 H 1 1.383 0.000 . 1 . . . A 7 THR HG21 . 25287 1 70 . 1 1 7 7 THR HG22 H 1 1.383 0.000 . 1 . . . A 7 THR HG22 . 25287 1 71 . 1 1 7 7 THR HG23 H 1 1.383 0.000 . 1 . . . A 7 THR HG23 . 25287 1 72 . 1 1 7 7 THR C C 13 176.562 0.000 . 1 . . . A 7 THR C . 25287 1 73 . 1 1 7 7 THR CA C 13 67.278 0.000 . 1 . . . A 7 THR CA . 25287 1 74 . 1 1 7 7 THR CB C 13 68.436 0.000 . 1 . . . A 7 THR CB . 25287 1 75 . 1 1 7 7 THR CG2 C 13 23.492 0.000 . 1 . . . A 7 THR CG2 . 25287 1 76 . 1 1 7 7 THR N N 15 115.400 0.000 . 1 . . . A 7 THR N . 25287 1 77 . 1 1 8 8 ASP H H 1 8.239 0.000 . 1 . . . A 8 ASP H . 25287 1 78 . 1 1 8 8 ASP HA H 1 4.618 0.000 . 1 . . . A 8 ASP HA . 25287 1 79 . 1 1 8 8 ASP HB2 H 1 2.709 0.000 . 2 . . . A 8 ASP HB2 . 25287 1 80 . 1 1 8 8 ASP HB3 H 1 2.703 0.000 . 2 . . . A 8 ASP HB3 . 25287 1 81 . 1 1 8 8 ASP C C 13 178.508 0.000 . 1 . . . A 8 ASP C . 25287 1 82 . 1 1 8 8 ASP CA C 13 57.797 0.000 . 1 . . . A 8 ASP CA . 25287 1 83 . 1 1 8 8 ASP CB C 13 41.334 0.000 . 1 . . . A 8 ASP CB . 25287 1 84 . 1 1 8 8 ASP N N 15 119.982 0.000 . 1 . . . A 8 ASP N . 25287 1 85 . 1 1 9 9 ASP H H 1 7.891 0.000 . 1 . . . A 9 ASP H . 25287 1 86 . 1 1 9 9 ASP HA H 1 4.543 0.000 . 1 . . . A 9 ASP HA . 25287 1 87 . 1 1 9 9 ASP HB2 H 1 3.026 0.000 . 2 . . . A 9 ASP HB2 . 25287 1 88 . 1 1 9 9 ASP HB3 H 1 2.678 0.000 . 2 . . . A 9 ASP HB3 . 25287 1 89 . 1 1 9 9 ASP C C 13 179.377 0.000 . 1 . . . A 9 ASP C . 25287 1 90 . 1 1 9 9 ASP CA C 13 57.690 0.000 . 1 . . . A 9 ASP CA . 25287 1 91 . 1 1 9 9 ASP CB C 13 41.697 0.000 . 1 . . . A 9 ASP CB . 25287 1 92 . 1 1 9 9 ASP N N 15 120.252 0.000 . 1 . . . A 9 ASP N . 25287 1 93 . 1 1 10 10 LEU H H 1 8.047 0.000 . 1 . . . A 10 LEU H . 25287 1 94 . 1 1 10 10 LEU HA H 1 4.205 0.000 . 1 . . . A 10 LEU HA . 25287 1 95 . 1 1 10 10 LEU HB2 H 1 2.316 0.000 . 2 . . . A 10 LEU HB2 . 25287 1 96 . 1 1 10 10 LEU HB3 H 1 1.576 0.000 . 2 . . . A 10 LEU HB3 . 25287 1 97 . 1 1 10 10 LEU HG H 1 1.890 0.000 . 1 . . . A 10 LEU HG . 25287 1 98 . 1 1 10 10 LEU HD11 H 1 1.035 0.000 . 2 . . . A 10 LEU HD11 . 25287 1 99 . 1 1 10 10 LEU HD12 H 1 1.035 0.000 . 2 . . . A 10 LEU HD12 . 25287 1 100 . 1 1 10 10 LEU HD13 H 1 1.035 0.000 . 2 . . . A 10 LEU HD13 . 25287 1 101 . 1 1 10 10 LEU HD21 H 1 1.118 0.000 . 2 . . . A 10 LEU HD21 . 25287 1 102 . 1 1 10 10 LEU HD22 H 1 1.118 0.000 . 2 . . . A 10 LEU HD22 . 25287 1 103 . 1 1 10 10 LEU HD23 H 1 1.118 0.000 . 2 . . . A 10 LEU HD23 . 25287 1 104 . 1 1 10 10 LEU C C 13 177.462 0.000 . 1 . . . A 10 LEU C . 25287 1 105 . 1 1 10 10 LEU CA C 13 57.960 0.000 . 1 . . . A 10 LEU CA . 25287 1 106 . 1 1 10 10 LEU CB C 13 42.043 0.000 . 1 . . . A 10 LEU CB . 25287 1 107 . 1 1 10 10 LEU CG C 13 27.671 0.000 . 1 . . . A 10 LEU CG . 25287 1 108 . 1 1 10 10 LEU CD1 C 13 23.706 0.000 . 2 . . . A 10 LEU CD1 . 25287 1 109 . 1 1 10 10 LEU CD2 C 13 27.916 0.000 . 2 . . . A 10 LEU CD2 . 25287 1 110 . 1 1 10 10 LEU N N 15 121.161 0.000 . 1 . . . A 10 LEU N . 25287 1 111 . 1 1 11 11 ARG H H 1 8.827 0.000 . 1 . . . A 11 ARG H . 25287 1 112 . 1 1 11 11 ARG HA H 1 3.551 0.000 . 1 . . . A 11 ARG HA . 25287 1 113 . 1 1 11 11 ARG HB2 H 1 2.053 0.000 . 2 . . . A 11 ARG HB2 . 25287 1 114 . 1 1 11 11 ARG HB3 H 1 2.033 0.000 . 2 . . . A 11 ARG HB3 . 25287 1 115 . 1 1 11 11 ARG HG2 H 1 1.408 0.000 . 2 . . . A 11 ARG HG2 . 25287 1 116 . 1 1 11 11 ARG HG3 H 1 1.193 0.000 . 2 . . . A 11 ARG HG3 . 25287 1 117 . 1 1 11 11 ARG HD2 H 1 3.223 0.000 . 2 . . . A 11 ARG HD2 . 25287 1 118 . 1 1 11 11 ARG HD3 H 1 3.189 0.000 . 2 . . . A 11 ARG HD3 . 25287 1 119 . 1 1 11 11 ARG HE H 1 7.321 0.000 . 1 . . . A 11 ARG HE . 25287 1 120 . 1 1 11 11 ARG C C 13 177.728 0.000 . 1 . . . A 11 ARG C . 25287 1 121 . 1 1 11 11 ARG CA C 13 60.583 0.000 . 1 . . . A 11 ARG CA . 25287 1 122 . 1 1 11 11 ARG CB C 13 30.595 0.000 . 1 . . . A 11 ARG CB . 25287 1 123 . 1 1 11 11 ARG CG C 13 27.500 0.000 . 1 . . . A 11 ARG CG . 25287 1 124 . 1 1 11 11 ARG CD C 13 43.536 0.000 . 1 . . . A 11 ARG CD . 25287 1 125 . 1 1 11 11 ARG N N 15 119.706 0.000 . 1 . . . A 11 ARG N . 25287 1 126 . 1 1 11 11 ARG NE N 15 83.606 0.000 . 1 . . . A 11 ARG NE . 25287 1 127 . 1 1 12 12 ARG H H 1 8.017 0.000 . 1 . . . A 12 ARG H . 25287 1 128 . 1 1 12 12 ARG HA H 1 4.028 0.000 . 1 . . . A 12 ARG HA . 25287 1 129 . 1 1 12 12 ARG HB2 H 1 2.010 0.000 . 2 . . . A 12 ARG HB2 . 25287 1 130 . 1 1 12 12 ARG HB3 H 1 1.970 0.000 . 2 . . . A 12 ARG HB3 . 25287 1 131 . 1 1 12 12 ARG HG2 H 1 1.921 0.000 . 2 . . . A 12 ARG HG2 . 25287 1 132 . 1 1 12 12 ARG HG3 H 1 1.686 0.000 . 2 . . . A 12 ARG HG3 . 25287 1 133 . 1 1 12 12 ARG HD2 H 1 3.371 0.000 . 2 . . . A 12 ARG HD2 . 25287 1 134 . 1 1 12 12 ARG HD3 H 1 3.306 0.000 . 2 . . . A 12 ARG HD3 . 25287 1 135 . 1 1 12 12 ARG HE H 1 7.533 0.000 . 1 . . . A 12 ARG HE . 25287 1 136 . 1 1 12 12 ARG C C 13 178.374 0.000 . 1 . . . A 12 ARG C . 25287 1 137 . 1 1 12 12 ARG CA C 13 59.735 0.000 . 1 . . . A 12 ARG CA . 25287 1 138 . 1 1 12 12 ARG CB C 13 30.436 0.000 . 1 . . . A 12 ARG CB . 25287 1 139 . 1 1 12 12 ARG CG C 13 28.259 0.000 . 1 . . . A 12 ARG CG . 25287 1 140 . 1 1 12 12 ARG CD C 13 43.492 0.000 . 1 . . . A 12 ARG CD . 25287 1 141 . 1 1 12 12 ARG N N 15 115.595 0.000 . 1 . . . A 12 ARG N . 25287 1 142 . 1 1 12 12 ARG NE N 15 84.810 0.000 . 1 . . . A 12 ARG NE . 25287 1 143 . 1 1 13 13 ALA H H 1 7.718 0.000 . 1 . . . A 13 ALA H . 25287 1 144 . 1 1 13 13 ALA HA H 1 4.376 0.000 . 1 . . . A 13 ALA HA . 25287 1 145 . 1 1 13 13 ALA HB1 H 1 1.658 0.000 . 1 . . . A 13 ALA HB1 . 25287 1 146 . 1 1 13 13 ALA HB2 H 1 1.658 0.000 . 1 . . . A 13 ALA HB2 . 25287 1 147 . 1 1 13 13 ALA HB3 H 1 1.658 0.000 . 1 . . . A 13 ALA HB3 . 25287 1 148 . 1 1 13 13 ALA C C 13 180.021 0.000 . 1 . . . A 13 ALA C . 25287 1 149 . 1 1 13 13 ALA CA C 13 55.034 0.000 . 1 . . . A 13 ALA CA . 25287 1 150 . 1 1 13 13 ALA CB C 13 18.637 0.000 . 1 . . . A 13 ALA CB . 25287 1 151 . 1 1 13 13 ALA N N 15 119.879 0.000 . 1 . . . A 13 ALA N . 25287 1 152 . 1 1 14 14 LEU H H 1 8.381 0.000 . 1 . . . A 14 LEU H . 25287 1 153 . 1 1 14 14 LEU HA H 1 4.370 0.000 . 1 . . . A 14 LEU HA . 25287 1 154 . 1 1 14 14 LEU HB2 H 1 1.977 0.000 . 2 . . . A 14 LEU HB2 . 25287 1 155 . 1 1 14 14 LEU HB3 H 1 1.434 0.000 . 2 . . . A 14 LEU HB3 . 25287 1 156 . 1 1 14 14 LEU HG H 1 1.845 0.000 . 1 . . . A 14 LEU HG . 25287 1 157 . 1 1 14 14 LEU HD11 H 1 0.731 0.000 . 2 . . . A 14 LEU HD11 . 25287 1 158 . 1 1 14 14 LEU HD12 H 1 0.731 0.000 . 2 . . . A 14 LEU HD12 . 25287 1 159 . 1 1 14 14 LEU HD13 H 1 0.731 0.000 . 2 . . . A 14 LEU HD13 . 25287 1 160 . 1 1 14 14 LEU HD21 H 1 0.884 0.000 . 2 . . . A 14 LEU HD21 . 25287 1 161 . 1 1 14 14 LEU HD22 H 1 0.884 0.000 . 2 . . . A 14 LEU HD22 . 25287 1 162 . 1 1 14 14 LEU HD23 H 1 0.884 0.000 . 2 . . . A 14 LEU HD23 . 25287 1 163 . 1 1 14 14 LEU C C 13 180.305 0.000 . 1 . . . A 14 LEU C . 25287 1 164 . 1 1 14 14 LEU CA C 13 57.631 0.000 . 1 . . . A 14 LEU CA . 25287 1 165 . 1 1 14 14 LEU CB C 13 41.789 0.000 . 1 . . . A 14 LEU CB . 25287 1 166 . 1 1 14 14 LEU CG C 13 27.223 0.000 . 1 . . . A 14 LEU CG . 25287 1 167 . 1 1 14 14 LEU CD1 C 13 23.410 0.000 . 2 . . . A 14 LEU CD1 . 25287 1 168 . 1 1 14 14 LEU CD2 C 13 26.753 0.000 . 2 . . . A 14 LEU CD2 . 25287 1 169 . 1 1 14 14 LEU N N 15 119.118 0.000 . 1 . . . A 14 LEU N . 25287 1 170 . 1 1 15 15 VAL H H 1 8.465 0.000 . 1 . . . A 15 VAL H . 25287 1 171 . 1 1 15 15 VAL HA H 1 3.923 0.000 . 1 . . . A 15 VAL HA . 25287 1 172 . 1 1 15 15 VAL HB H 1 2.265 0.000 . 1 . . . A 15 VAL HB . 25287 1 173 . 1 1 15 15 VAL HG11 H 1 1.031 0.000 . 2 . . . A 15 VAL HG11 . 25287 1 174 . 1 1 15 15 VAL HG12 H 1 1.031 0.000 . 2 . . . A 15 VAL HG12 . 25287 1 175 . 1 1 15 15 VAL HG13 H 1 1.031 0.000 . 2 . . . A 15 VAL HG13 . 25287 1 176 . 1 1 15 15 VAL HG21 H 1 1.116 0.000 . 2 . . . A 15 VAL HG21 . 25287 1 177 . 1 1 15 15 VAL HG22 H 1 1.116 0.000 . 2 . . . A 15 VAL HG22 . 25287 1 178 . 1 1 15 15 VAL HG23 H 1 1.116 0.000 . 2 . . . A 15 VAL HG23 . 25287 1 179 . 1 1 15 15 VAL C C 13 178.980 0.000 . 1 . . . A 15 VAL C . 25287 1 180 . 1 1 15 15 VAL CA C 13 65.976 0.000 . 1 . . . A 15 VAL CA . 25287 1 181 . 1 1 15 15 VAL CB C 13 32.062 0.000 . 1 . . . A 15 VAL CB . 25287 1 182 . 1 1 15 15 VAL CG1 C 13 21.436 0.000 . 2 . . . A 15 VAL CG1 . 25287 1 183 . 1 1 15 15 VAL CG2 C 13 22.787 0.000 . 2 . . . A 15 VAL CG2 . 25287 1 184 . 1 1 15 15 VAL N N 15 120.187 0.000 . 1 . . . A 15 VAL N . 25287 1 185 . 1 1 16 16 GLU H H 1 8.244 0.000 . 1 . . . A 16 GLU H . 25287 1 186 . 1 1 16 16 GLU HA H 1 4.206 0.000 . 1 . . . A 16 GLU HA . 25287 1 187 . 1 1 16 16 GLU HB2 H 1 2.251 0.000 . 2 . . . A 16 GLU HB2 . 25287 1 188 . 1 1 16 16 GLU HB3 H 1 2.134 0.000 . 2 . . . A 16 GLU HB3 . 25287 1 189 . 1 1 16 16 GLU HG2 H 1 2.623 0.000 . 2 . . . A 16 GLU HG2 . 25287 1 190 . 1 1 16 16 GLU HG3 H 1 2.388 0.000 . 2 . . . A 16 GLU HG3 . 25287 1 191 . 1 1 16 16 GLU C C 13 178.468 0.000 . 1 . . . A 16 GLU C . 25287 1 192 . 1 1 16 16 GLU CA C 13 58.858 0.000 . 1 . . . A 16 GLU CA . 25287 1 193 . 1 1 16 16 GLU CB C 13 29.824 0.000 . 1 . . . A 16 GLU CB . 25287 1 194 . 1 1 16 16 GLU CG C 13 36.718 0.000 . 1 . . . A 16 GLU CG . 25287 1 195 . 1 1 16 16 GLU N N 15 119.725 0.000 . 1 . . . A 16 GLU N . 25287 1 196 . 1 1 17 17 SER H H 1 7.801 0.000 . 1 . . . A 17 SER H . 25287 1 197 . 1 1 17 17 SER HA H 1 4.559 0.000 . 1 . . . A 17 SER HA . 25287 1 198 . 1 1 17 17 SER HB2 H 1 4.121 0.000 . 2 . . . A 17 SER HB2 . 25287 1 199 . 1 1 17 17 SER HB3 H 1 4.048 0.000 . 2 . . . A 17 SER HB3 . 25287 1 200 . 1 1 17 17 SER C C 13 174.220 0.000 . 1 . . . A 17 SER C . 25287 1 201 . 1 1 17 17 SER CA C 13 59.836 0.000 . 1 . . . A 17 SER CA . 25287 1 202 . 1 1 17 17 SER CB C 13 64.116 0.000 . 1 . . . A 17 SER CB . 25287 1 203 . 1 1 17 17 SER N N 15 113.737 0.000 . 1 . . . A 17 SER N . 25287 1 204 . 1 1 18 18 ALA H H 1 7.840 0.000 . 1 . . . A 18 ALA H . 25287 1 205 . 1 1 18 18 ALA HA H 1 4.358 0.000 . 1 . . . A 18 ALA HA . 25287 1 206 . 1 1 18 18 ALA HB1 H 1 1.524 0.000 . 1 . . . A 18 ALA HB1 . 25287 1 207 . 1 1 18 18 ALA HB2 H 1 1.524 0.000 . 1 . . . A 18 ALA HB2 . 25287 1 208 . 1 1 18 18 ALA HB3 H 1 1.524 0.000 . 1 . . . A 18 ALA HB3 . 25287 1 209 . 1 1 18 18 ALA C C 13 178.204 0.000 . 1 . . . A 18 ALA C . 25287 1 210 . 1 1 18 18 ALA CA C 13 52.997 0.000 . 1 . . . A 18 ALA CA . 25287 1 211 . 1 1 18 18 ALA CB C 13 19.943 0.000 . 1 . . . A 18 ALA CB . 25287 1 212 . 1 1 18 18 ALA N N 15 123.111 0.000 . 1 . . . A 18 ALA N . 25287 1 213 . 1 1 19 19 GLY H H 1 8.241 0.000 . 1 . . . A 19 GLY H . 25287 1 214 . 1 1 19 19 GLY HA2 H 1 4.056 0.000 . 2 . . . A 19 GLY HA2 . 25287 1 215 . 1 1 19 19 GLY HA3 H 1 4.054 0.000 . 2 . . . A 19 GLY HA3 . 25287 1 216 . 1 1 19 19 GLY C C 13 174.345 0.000 . 1 . . . A 19 GLY C . 25287 1 217 . 1 1 19 19 GLY CA C 13 45.614 0.000 . 1 . . . A 19 GLY CA . 25287 1 218 . 1 1 19 19 GLY N N 15 107.422 0.000 . 1 . . . A 19 GLY N . 25287 1 219 . 1 1 20 20 GLU H H 1 8.465 0.000 . 1 . . . A 20 GLU H . 25287 1 220 . 1 1 20 20 GLU HA H 1 4.476 0.000 . 1 . . . A 20 GLU HA . 25287 1 221 . 1 1 20 20 GLU HB2 H 1 2.236 0.000 . 2 . . . A 20 GLU HB2 . 25287 1 222 . 1 1 20 20 GLU HB3 H 1 2.070 0.000 . 2 . . . A 20 GLU HB3 . 25287 1 223 . 1 1 20 20 GLU HG2 H 1 2.416 0.000 . 2 . . . A 20 GLU HG2 . 25287 1 224 . 1 1 20 20 GLU HG3 H 1 2.414 0.000 . 2 . . . A 20 GLU HG3 . 25287 1 225 . 1 1 20 20 GLU C C 13 176.751 0.000 . 1 . . . A 20 GLU C . 25287 1 226 . 1 1 20 20 GLU CA C 13 56.694 0.000 . 1 . . . A 20 GLU CA . 25287 1 227 . 1 1 20 20 GLU CB C 13 29.981 0.000 . 1 . . . A 20 GLU CB . 25287 1 228 . 1 1 20 20 GLU CG C 13 35.584 0.000 . 1 . . . A 20 GLU CG . 25287 1 229 . 1 1 20 20 GLU N N 15 120.167 0.000 . 1 . . . A 20 GLU N . 25287 1 230 . 1 1 21 21 THR H H 1 8.249 0.000 . 1 . . . A 21 THR H . 25287 1 231 . 1 1 21 21 THR HA H 1 4.506 0.000 . 1 . . . A 21 THR HA . 25287 1 232 . 1 1 21 21 THR HB H 1 4.359 0.000 . 1 . . . A 21 THR HB . 25287 1 233 . 1 1 21 21 THR HG21 H 1 1.231 0.000 . 1 . . . A 21 THR HG21 . 25287 1 234 . 1 1 21 21 THR HG22 H 1 1.231 0.000 . 1 . . . A 21 THR HG22 . 25287 1 235 . 1 1 21 21 THR HG23 H 1 1.231 0.000 . 1 . . . A 21 THR HG23 . 25287 1 236 . 1 1 21 21 THR C C 13 174.502 0.000 . 1 . . . A 21 THR C . 25287 1 237 . 1 1 21 21 THR CA C 13 61.751 0.000 . 1 . . . A 21 THR CA . 25287 1 238 . 1 1 21 21 THR CB C 13 70.068 0.000 . 1 . . . A 21 THR CB . 25287 1 239 . 1 1 21 21 THR CG2 C 13 21.717 0.000 . 1 . . . A 21 THR CG2 . 25287 1 240 . 1 1 21 21 THR N N 15 113.985 0.000 . 1 . . . A 21 THR N . 25287 1 241 . 1 1 22 22 ASP H H 1 8.485 0.000 . 1 . . . A 22 ASP H . 25287 1 242 . 1 1 22 22 ASP HA H 1 4.724 0.000 . 1 . . . A 22 ASP HA . 25287 1 243 . 1 1 22 22 ASP HB2 H 1 2.837 0.000 . 1 . . . A 22 ASP HB2 . 25287 1 244 . 1 1 22 22 ASP HB3 H 1 2.837 0.000 . 1 . . . A 22 ASP HB3 . 25287 1 245 . 1 1 22 22 ASP C C 13 176.791 0.000 . 1 . . . A 22 ASP C . 25287 1 246 . 1 1 22 22 ASP CA C 13 54.670 0.000 . 1 . . . A 22 ASP CA . 25287 1 247 . 1 1 22 22 ASP CB C 13 40.849 0.000 . 1 . . . A 22 ASP CB . 25287 1 248 . 1 1 22 22 ASP N N 15 122.104 0.000 . 1 . . . A 22 ASP N . 25287 1 249 . 1 1 23 23 GLY H H 1 8.489 0.000 . 1 . . . A 23 GLY H . 25287 1 250 . 1 1 23 23 GLY HA2 H 1 4.064 0.000 . 1 . . . A 23 GLY HA2 . 25287 1 251 . 1 1 23 23 GLY HA3 H 1 4.064 0.000 . 1 . . . A 23 GLY HA3 . 25287 1 252 . 1 1 23 23 GLY C C 13 174.744 0.000 . 1 . . . A 23 GLY C . 25287 1 253 . 1 1 23 23 GLY CA C 13 45.807 0.000 . 1 . . . A 23 GLY CA . 25287 1 254 . 1 1 23 23 GLY N N 15 109.344 0.000 . 1 . . . A 23 GLY N . 25287 1 255 . 1 1 24 24 THR H H 1 8.106 0.000 . 1 . . . A 24 THR H . 25287 1 256 . 1 1 24 24 THR HA H 1 4.332 0.000 . 1 . . . A 24 THR HA . 25287 1 257 . 1 1 24 24 THR HB H 1 4.222 0.000 . 1 . . . A 24 THR HB . 25287 1 258 . 1 1 24 24 THR HG21 H 1 1.261 0.000 . 1 . . . A 24 THR HG21 . 25287 1 259 . 1 1 24 24 THR HG22 H 1 1.261 0.000 . 1 . . . A 24 THR HG22 . 25287 1 260 . 1 1 24 24 THR HG23 H 1 1.261 0.000 . 1 . . . A 24 THR HG23 . 25287 1 261 . 1 1 24 24 THR C C 13 174.200 0.000 . 1 . . . A 24 THR C . 25287 1 262 . 1 1 24 24 THR CA C 13 62.961 0.000 . 1 . . . A 24 THR CA . 25287 1 263 . 1 1 24 24 THR CB C 13 69.827 0.000 . 1 . . . A 24 THR CB . 25287 1 264 . 1 1 24 24 THR CG2 C 13 21.756 0.000 . 1 . . . A 24 THR CG2 . 25287 1 265 . 1 1 24 24 THR N N 15 115.594 0.000 . 1 . . . A 24 THR N . 25287 1 266 . 1 1 25 25 ASP H H 1 8.590 0.000 . 1 . . . A 25 ASP H . 25287 1 267 . 1 1 25 25 ASP HA H 1 4.713 0.000 . 1 . . . A 25 ASP HA . 25287 1 268 . 1 1 25 25 ASP HB2 H 1 2.870 0.000 . 2 . . . A 25 ASP HB2 . 25287 1 269 . 1 1 25 25 ASP HB3 H 1 2.798 0.000 . 2 . . . A 25 ASP HB3 . 25287 1 270 . 1 1 25 25 ASP C C 13 176.115 0.000 . 1 . . . A 25 ASP C . 25287 1 271 . 1 1 25 25 ASP CA C 13 54.341 0.000 . 1 . . . A 25 ASP CA . 25287 1 272 . 1 1 25 25 ASP CB C 13 40.939 0.000 . 1 . . . A 25 ASP CB . 25287 1 273 . 1 1 25 25 ASP N N 15 123.567 0.000 . 1 . . . A 25 ASP N . 25287 1 274 . 1 1 26 26 LEU H H 1 8.448 0.000 . 1 . . . A 26 LEU H . 25287 1 275 . 1 1 26 26 LEU HA H 1 4.361 0.000 . 1 . . . A 26 LEU HA . 25287 1 276 . 1 1 26 26 LEU HB2 H 1 1.460 0.000 . 2 . . . A 26 LEU HB2 . 25287 1 277 . 1 1 26 26 LEU HB3 H 1 1.257 0.000 . 2 . . . A 26 LEU HB3 . 25287 1 278 . 1 1 26 26 LEU HG H 1 1.581 0.000 . 1 . . . A 26 LEU HG . 25287 1 279 . 1 1 26 26 LEU HD11 H 1 0.697 0.000 . 2 . . . A 26 LEU HD11 . 25287 1 280 . 1 1 26 26 LEU HD12 H 1 0.697 0.000 . 2 . . . A 26 LEU HD12 . 25287 1 281 . 1 1 26 26 LEU HD13 H 1 0.697 0.000 . 2 . . . A 26 LEU HD13 . 25287 1 282 . 1 1 26 26 LEU HD21 H 1 0.803 0.000 . 2 . . . A 26 LEU HD21 . 25287 1 283 . 1 1 26 26 LEU HD22 H 1 0.803 0.000 . 2 . . . A 26 LEU HD22 . 25287 1 284 . 1 1 26 26 LEU HD23 H 1 0.803 0.000 . 2 . . . A 26 LEU HD23 . 25287 1 285 . 1 1 26 26 LEU C C 13 176.463 0.000 . 1 . . . A 26 LEU C . 25287 1 286 . 1 1 26 26 LEU CA C 13 54.279 0.000 . 1 . . . A 26 LEU CA . 25287 1 287 . 1 1 26 26 LEU CB C 13 41.150 0.000 . 1 . . . A 26 LEU CB . 25287 1 288 . 1 1 26 26 LEU CG C 13 26.886 0.000 . 1 . . . A 26 LEU CG . 25287 1 289 . 1 1 26 26 LEU CD1 C 13 23.450 0.000 . 2 . . . A 26 LEU CD1 . 25287 1 290 . 1 1 26 26 LEU CD2 C 13 26.315 0.000 . 2 . . . A 26 LEU CD2 . 25287 1 291 . 1 1 26 26 LEU N N 15 123.589 0.000 . 1 . . . A 26 LEU N . 25287 1 292 . 1 1 27 27 SER H H 1 8.248 0.000 . 1 . . . A 27 SER H . 25287 1 293 . 1 1 27 27 SER HA H 1 4.320 0.000 . 1 . . . A 27 SER HA . 25287 1 294 . 1 1 27 27 SER HB2 H 1 4.040 0.000 . 2 . . . A 27 SER HB2 . 25287 1 295 . 1 1 27 27 SER HB3 H 1 3.972 0.000 . 2 . . . A 27 SER HB3 . 25287 1 296 . 1 1 27 27 SER C C 13 175.108 0.000 . 1 . . . A 27 SER C . 25287 1 297 . 1 1 27 27 SER CA C 13 59.694 0.000 . 1 . . . A 27 SER CA . 25287 1 298 . 1 1 27 27 SER CB C 13 64.214 0.000 . 1 . . . A 27 SER CB . 25287 1 299 . 1 1 27 27 SER N N 15 115.188 0.000 . 1 . . . A 27 SER N . 25287 1 300 . 1 1 28 28 GLY H H 1 8.568 0.000 . 1 . . . A 28 GLY H . 25287 1 301 . 1 1 28 28 GLY HA2 H 1 4.249 0.000 . 2 . . . A 28 GLY HA2 . 25287 1 302 . 1 1 28 28 GLY HA3 H 1 3.882 0.000 . 2 . . . A 28 GLY HA3 . 25287 1 303 . 1 1 28 28 GLY C C 13 174.255 0.000 . 1 . . . A 28 GLY C . 25287 1 304 . 1 1 28 28 GLY CA C 13 45.416 0.000 . 1 . . . A 28 GLY CA . 25287 1 305 . 1 1 28 28 GLY N N 15 111.343 0.000 . 1 . . . A 28 GLY N . 25287 1 306 . 1 1 29 29 ASP H H 1 8.663 0.000 . 1 . . . A 29 ASP H . 25287 1 307 . 1 1 29 29 ASP HA H 1 4.845 0.000 . 1 . . . A 29 ASP HA . 25287 1 308 . 1 1 29 29 ASP HB2 H 1 2.890 0.000 . 2 . . . A 29 ASP HB2 . 25287 1 309 . 1 1 29 29 ASP HB3 H 1 2.680 0.000 . 2 . . . A 29 ASP HB3 . 25287 1 310 . 1 1 29 29 ASP C C 13 176.437 0.000 . 1 . . . A 29 ASP C . 25287 1 311 . 1 1 29 29 ASP CA C 13 54.266 0.000 . 1 . . . A 29 ASP CA . 25287 1 312 . 1 1 29 29 ASP CB C 13 39.632 0.000 . 1 . . . A 29 ASP CB . 25287 1 313 . 1 1 29 29 ASP N N 15 122.959 0.000 . 1 . . . A 29 ASP N . 25287 1 314 . 1 1 30 30 PHE H H 1 8.048 0.000 . 1 . . . A 30 PHE H . 25287 1 315 . 1 1 30 30 PHE HA H 1 4.723 0.000 . 1 . . . A 30 PHE HA . 25287 1 316 . 1 1 30 30 PHE HB2 H 1 3.304 0.000 . 2 . . . A 30 PHE HB2 . 25287 1 317 . 1 1 30 30 PHE HB3 H 1 3.035 0.000 . 2 . . . A 30 PHE HB3 . 25287 1 318 . 1 1 30 30 PHE HD1 H 1 7.322 0.000 . 3 . . . A 30 PHE HD1 . 25287 1 319 . 1 1 30 30 PHE HD2 H 1 7.322 0.000 . 3 . . . A 30 PHE HD2 . 25287 1 320 . 1 1 30 30 PHE HE1 H 1 7.217 0.000 . 3 . . . A 30 PHE HE1 . 25287 1 321 . 1 1 30 30 PHE HE2 H 1 7.217 0.000 . 3 . . . A 30 PHE HE2 . 25287 1 322 . 1 1 30 30 PHE HZ H 1 7.321 0.000 . 1 . . . A 30 PHE HZ . 25287 1 323 . 1 1 30 30 PHE C C 13 175.418 0.000 . 1 . . . A 30 PHE C . 25287 1 324 . 1 1 30 30 PHE CA C 13 57.743 0.000 . 1 . . . A 30 PHE CA . 25287 1 325 . 1 1 30 30 PHE CB C 13 40.403 0.000 . 1 . . . A 30 PHE CB . 25287 1 326 . 1 1 30 30 PHE CD1 C 13 132.280 0.000 . 3 . . . A 30 PHE CD1 . 25287 1 327 . 1 1 30 30 PHE CD2 C 13 132.280 0.000 . 3 . . . A 30 PHE CD2 . 25287 1 328 . 1 1 30 30 PHE CE1 C 13 130.423 0.000 . 3 . . . A 30 PHE CE1 . 25287 1 329 . 1 1 30 30 PHE CE2 C 13 130.423 0.000 . 3 . . . A 30 PHE CE2 . 25287 1 330 . 1 1 30 30 PHE CZ C 13 128.801 0.000 . 1 . . . A 30 PHE CZ . 25287 1 331 . 1 1 30 30 PHE N N 15 121.956 0.000 . 1 . . . A 30 PHE N . 25287 1 332 . 1 1 31 31 LEU H H 1 7.525 0.000 . 1 . . . A 31 LEU H . 25287 1 333 . 1 1 31 31 LEU HA H 1 3.323 0.000 . 1 . . . A 31 LEU HA . 25287 1 334 . 1 1 31 31 LEU HB2 H 1 1.637 0.000 . 2 . . . A 31 LEU HB2 . 25287 1 335 . 1 1 31 31 LEU HB3 H 1 1.040 0.000 . 2 . . . A 31 LEU HB3 . 25287 1 336 . 1 1 31 31 LEU HG H 1 1.212 0.000 . 1 . . . A 31 LEU HG . 25287 1 337 . 1 1 31 31 LEU HD11 H 1 0.476 0.000 . 2 . . . A 31 LEU HD11 . 25287 1 338 . 1 1 31 31 LEU HD12 H 1 0.476 0.000 . 2 . . . A 31 LEU HD12 . 25287 1 339 . 1 1 31 31 LEU HD13 H 1 0.476 0.000 . 2 . . . A 31 LEU HD13 . 25287 1 340 . 1 1 31 31 LEU HD21 H 1 0.791 0.000 . 2 . . . A 31 LEU HD21 . 25287 1 341 . 1 1 31 31 LEU HD22 H 1 0.791 0.000 . 2 . . . A 31 LEU HD22 . 25287 1 342 . 1 1 31 31 LEU HD23 H 1 0.791 0.000 . 2 . . . A 31 LEU HD23 . 25287 1 343 . 1 1 31 31 LEU C C 13 176.455 0.000 . 1 . . . A 31 LEU C . 25287 1 344 . 1 1 31 31 LEU CA C 13 57.861 0.000 . 1 . . . A 31 LEU CA . 25287 1 345 . 1 1 31 31 LEU CB C 13 42.167 0.000 . 1 . . . A 31 LEU CB . 25287 1 346 . 1 1 31 31 LEU CG C 13 26.992 0.000 . 1 . . . A 31 LEU CG . 25287 1 347 . 1 1 31 31 LEU CD1 C 13 23.890 0.000 . 2 . . . A 31 LEU CD1 . 25287 1 348 . 1 1 31 31 LEU CD2 C 13 25.392 0.000 . 2 . . . A 31 LEU CD2 . 25287 1 349 . 1 1 31 31 LEU N N 15 118.664 0.000 . 1 . . . A 31 LEU N . 25287 1 350 . 1 1 32 32 ASP H H 1 8.025 0.000 . 1 . . . A 32 ASP H . 25287 1 351 . 1 1 32 32 ASP HA H 1 5.049 0.000 . 1 . . . A 32 ASP HA . 25287 1 352 . 1 1 32 32 ASP HB2 H 1 3.038 0.000 . 2 . . . A 32 ASP HB2 . 25287 1 353 . 1 1 32 32 ASP HB3 H 1 2.361 0.000 . 2 . . . A 32 ASP HB3 . 25287 1 354 . 1 1 32 32 ASP C C 13 175.876 0.000 . 1 . . . A 32 ASP C . 25287 1 355 . 1 1 32 32 ASP CA C 13 53.700 0.000 . 1 . . . A 32 ASP CA . 25287 1 356 . 1 1 32 32 ASP CB C 13 41.780 0.000 . 1 . . . A 32 ASP CB . 25287 1 357 . 1 1 32 32 ASP N N 15 111.809 0.000 . 1 . . . A 32 ASP N . 25287 1 358 . 1 1 33 33 LEU H H 1 7.213 0.000 . 1 . . . A 33 LEU H . 25287 1 359 . 1 1 33 33 LEU HA H 1 4.333 0.000 . 1 . . . A 33 LEU HA . 25287 1 360 . 1 1 33 33 LEU HB2 H 1 1.770 0.000 . 2 . . . A 33 LEU HB2 . 25287 1 361 . 1 1 33 33 LEU HB3 H 1 1.416 0.000 . 2 . . . A 33 LEU HB3 . 25287 1 362 . 1 1 33 33 LEU HG H 1 1.778 0.000 . 1 . . . A 33 LEU HG . 25287 1 363 . 1 1 33 33 LEU HD11 H 1 0.951 0.000 . 2 . . . A 33 LEU HD11 . 25287 1 364 . 1 1 33 33 LEU HD12 H 1 0.951 0.000 . 2 . . . A 33 LEU HD12 . 25287 1 365 . 1 1 33 33 LEU HD13 H 1 0.951 0.000 . 2 . . . A 33 LEU HD13 . 25287 1 366 . 1 1 33 33 LEU HD21 H 1 1.054 0.000 . 2 . . . A 33 LEU HD21 . 25287 1 367 . 1 1 33 33 LEU HD22 H 1 1.054 0.000 . 2 . . . A 33 LEU HD22 . 25287 1 368 . 1 1 33 33 LEU HD23 H 1 1.054 0.000 . 2 . . . A 33 LEU HD23 . 25287 1 369 . 1 1 33 33 LEU C C 13 174.910 0.000 . 1 . . . A 33 LEU C . 25287 1 370 . 1 1 33 33 LEU CA C 13 54.333 0.000 . 1 . . . A 33 LEU CA . 25287 1 371 . 1 1 33 33 LEU CB C 13 42.451 0.000 . 1 . . . A 33 LEU CB . 25287 1 372 . 1 1 33 33 LEU CG C 13 26.965 0.000 . 1 . . . A 33 LEU CG . 25287 1 373 . 1 1 33 33 LEU CD1 C 13 22.368 0.000 . 2 . . . A 33 LEU CD1 . 25287 1 374 . 1 1 33 33 LEU CD2 C 13 26.168 0.000 . 2 . . . A 33 LEU CD2 . 25287 1 375 . 1 1 33 33 LEU N N 15 122.121 0.000 . 1 . . . A 33 LEU N . 25287 1 376 . 1 1 34 34 ARG H H 1 8.434 0.000 . 1 . . . A 34 ARG H . 25287 1 377 . 1 1 34 34 ARG HA H 1 4.731 0.000 . 1 . . . A 34 ARG HA . 25287 1 378 . 1 1 34 34 ARG HB2 H 1 2.190 0.000 . 2 . . . A 34 ARG HB2 . 25287 1 379 . 1 1 34 34 ARG HB3 H 1 1.840 0.000 . 2 . . . A 34 ARG HB3 . 25287 1 380 . 1 1 34 34 ARG HG2 H 1 1.930 0.000 . 2 . . . A 34 ARG HG2 . 25287 1 381 . 1 1 34 34 ARG HG3 H 1 1.629 0.000 . 2 . . . A 34 ARG HG3 . 25287 1 382 . 1 1 34 34 ARG HD2 H 1 3.414 0.000 . 2 . . . A 34 ARG HD2 . 25287 1 383 . 1 1 34 34 ARG HD3 H 1 3.350 0.000 . 2 . . . A 34 ARG HD3 . 25287 1 384 . 1 1 34 34 ARG HE H 1 7.872 0.000 . 1 . . . A 34 ARG HE . 25287 1 385 . 1 1 34 34 ARG C C 13 180.010 0.000 . 1 . . . A 34 ARG C . 25287 1 386 . 1 1 34 34 ARG CA C 13 55.394 0.000 . 1 . . . A 34 ARG CA . 25287 1 387 . 1 1 34 34 ARG CB C 13 30.203 0.000 . 1 . . . A 34 ARG CB . 25287 1 388 . 1 1 34 34 ARG CG C 13 28.385 0.000 . 1 . . . A 34 ARG CG . 25287 1 389 . 1 1 34 34 ARG CD C 13 43.581 0.000 . 1 . . . A 34 ARG CD . 25287 1 390 . 1 1 34 34 ARG N N 15 116.262 0.000 . 1 . . . A 34 ARG N . 25287 1 391 . 1 1 34 34 ARG NE N 15 85.010 0.000 . 1 . . . A 34 ARG NE . 25287 1 392 . 1 1 35 35 PHE H H 1 8.372 0.000 . 1 . . . A 35 PHE H . 25287 1 393 . 1 1 35 35 PHE HA H 1 4.368 0.000 . 1 . . . A 35 PHE HA . 25287 1 394 . 1 1 35 35 PHE HB2 H 1 3.540 0.000 . 2 . . . A 35 PHE HB2 . 25287 1 395 . 1 1 35 35 PHE HB3 H 1 3.081 0.000 . 2 . . . A 35 PHE HB3 . 25287 1 396 . 1 1 35 35 PHE HD1 H 1 7.168 0.000 . 3 . . . A 35 PHE HD1 . 25287 1 397 . 1 1 35 35 PHE HD2 H 1 7.168 0.000 . 3 . . . A 35 PHE HD2 . 25287 1 398 . 1 1 35 35 PHE HE1 H 1 6.956 0.000 . 3 . . . A 35 PHE HE1 . 25287 1 399 . 1 1 35 35 PHE HE2 H 1 6.956 0.000 . 3 . . . A 35 PHE HE2 . 25287 1 400 . 1 1 35 35 PHE HZ H 1 6.886 0.000 . 1 . . . A 35 PHE HZ . 25287 1 401 . 1 1 35 35 PHE C C 13 178.684 0.000 . 1 . . . A 35 PHE C . 25287 1 402 . 1 1 35 35 PHE CA C 13 62.854 0.000 . 1 . . . A 35 PHE CA . 25287 1 403 . 1 1 35 35 PHE CB C 13 38.035 0.000 . 1 . . . A 35 PHE CB . 25287 1 404 . 1 1 35 35 PHE CD1 C 13 131.188 0.000 . 3 . . . A 35 PHE CD1 . 25287 1 405 . 1 1 35 35 PHE CD2 C 13 131.188 0.000 . 3 . . . A 35 PHE CD2 . 25287 1 406 . 1 1 35 35 PHE CE1 C 13 130.702 0.000 . 3 . . . A 35 PHE CE1 . 25287 1 407 . 1 1 35 35 PHE CE2 C 13 130.702 0.000 . 3 . . . A 35 PHE CE2 . 25287 1 408 . 1 1 35 35 PHE CZ C 13 127.833 0.000 . 1 . . . A 35 PHE CZ . 25287 1 409 . 1 1 35 35 PHE N N 15 122.494 0.000 . 1 . . . A 35 PHE N . 25287 1 410 . 1 1 36 36 GLU H H 1 9.628 0.000 . 1 . . . A 36 GLU H . 25287 1 411 . 1 1 36 36 GLU HA H 1 4.359 0.000 . 1 . . . A 36 GLU HA . 25287 1 412 . 1 1 36 36 GLU HB2 H 1 2.212 0.000 . 2 . . . A 36 GLU HB2 . 25287 1 413 . 1 1 36 36 GLU HB3 H 1 2.148 0.000 . 2 . . . A 36 GLU HB3 . 25287 1 414 . 1 1 36 36 GLU HG2 H 1 2.510 0.000 . 1 . . . A 36 GLU HG2 . 25287 1 415 . 1 1 36 36 GLU HG3 H 1 2.510 0.000 . 1 . . . A 36 GLU HG3 . 25287 1 416 . 1 1 36 36 GLU C C 13 178.439 0.000 . 1 . . . A 36 GLU C . 25287 1 417 . 1 1 36 36 GLU CA C 13 59.213 0.000 . 1 . . . A 36 GLU CA . 25287 1 418 . 1 1 36 36 GLU CB C 13 29.371 0.000 . 1 . . . A 36 GLU CB . 25287 1 419 . 1 1 36 36 GLU CG C 13 35.552 0.000 . 1 . . . A 36 GLU CG . 25287 1 420 . 1 1 36 36 GLU N N 15 116.928 0.000 . 1 . . . A 36 GLU N . 25287 1 421 . 1 1 37 37 ASP H H 1 7.590 0.000 . 1 . . . A 37 ASP H . 25287 1 422 . 1 1 37 37 ASP HA H 1 4.803 0.000 . 1 . . . A 37 ASP HA . 25287 1 423 . 1 1 37 37 ASP HB2 H 1 3.050 0.000 . 2 . . . A 37 ASP HB2 . 25287 1 424 . 1 1 37 37 ASP HB3 H 1 3.030 0.000 . 2 . . . A 37 ASP HB3 . 25287 1 425 . 1 1 37 37 ASP C C 13 177.830 0.000 . 1 . . . A 37 ASP C . 25287 1 426 . 1 1 37 37 ASP CA C 13 56.451 0.000 . 1 . . . A 37 ASP CA . 25287 1 427 . 1 1 37 37 ASP CB C 13 41.326 0.000 . 1 . . . A 37 ASP CB . 25287 1 428 . 1 1 37 37 ASP N N 15 118.437 0.000 . 1 . . . A 37 ASP N . 25287 1 429 . 1 1 38 38 ILE H H 1 7.705 0.000 . 1 . . . A 38 ILE H . 25287 1 430 . 1 1 38 38 ILE HA H 1 4.576 0.000 . 1 . . . A 38 ILE HA . 25287 1 431 . 1 1 38 38 ILE HB H 1 2.409 0.000 . 1 . . . A 38 ILE HB . 25287 1 432 . 1 1 38 38 ILE HG12 H 1 1.829 0.000 . 2 . . . A 38 ILE HG12 . 25287 1 433 . 1 1 38 38 ILE HG13 H 1 1.503 0.000 . 2 . . . A 38 ILE HG13 . 25287 1 434 . 1 1 38 38 ILE HG21 H 1 1.048 0.000 . 1 . . . A 38 ILE HG21 . 25287 1 435 . 1 1 38 38 ILE HG22 H 1 1.048 0.000 . 1 . . . A 38 ILE HG22 . 25287 1 436 . 1 1 38 38 ILE HG23 H 1 1.048 0.000 . 1 . . . A 38 ILE HG23 . 25287 1 437 . 1 1 38 38 ILE HD11 H 1 0.869 0.000 . 1 . . . A 38 ILE HD11 . 25287 1 438 . 1 1 38 38 ILE HD12 H 1 0.869 0.000 . 1 . . . A 38 ILE HD12 . 25287 1 439 . 1 1 38 38 ILE HD13 H 1 0.869 0.000 . 1 . . . A 38 ILE HD13 . 25287 1 440 . 1 1 38 38 ILE C C 13 176.099 0.000 . 1 . . . A 38 ILE C . 25287 1 441 . 1 1 38 38 ILE CA C 13 62.157 0.000 . 1 . . . A 38 ILE CA . 25287 1 442 . 1 1 38 38 ILE CB C 13 38.774 0.000 . 1 . . . A 38 ILE CB . 25287 1 443 . 1 1 38 38 ILE CG1 C 13 27.576 0.000 . 1 . . . A 38 ILE CG1 . 25287 1 444 . 1 1 38 38 ILE CG2 C 13 18.958 0.000 . 1 . . . A 38 ILE CG2 . 25287 1 445 . 1 1 38 38 ILE CD1 C 13 13.589 0.000 . 1 . . . A 38 ILE CD1 . 25287 1 446 . 1 1 38 38 ILE N N 15 113.604 0.000 . 1 . . . A 38 ILE N . 25287 1 447 . 1 1 39 39 GLY H H 1 7.736 0.000 . 1 . . . A 39 GLY H . 25287 1 448 . 1 1 39 39 GLY HA2 H 1 4.246 0.000 . 2 . . . A 39 GLY HA2 . 25287 1 449 . 1 1 39 39 GLY HA3 H 1 3.858 0.000 . 2 . . . A 39 GLY HA3 . 25287 1 450 . 1 1 39 39 GLY C C 13 176.099 0.000 . 1 . . . A 39 GLY C . 25287 1 451 . 1 1 39 39 GLY CA C 13 46.338 0.000 . 1 . . . A 39 GLY CA . 25287 1 452 . 1 1 39 39 GLY N N 15 106.766 0.000 . 1 . . . A 39 GLY N . 25287 1 453 . 1 1 40 40 TYR H H 1 7.985 0.000 . 1 . . . A 40 TYR H . 25287 1 454 . 1 1 40 40 TYR HA H 1 4.587 0.000 . 1 . . . A 40 TYR HA . 25287 1 455 . 1 1 40 40 TYR HB2 H 1 2.955 0.000 . 2 . . . A 40 TYR HB2 . 25287 1 456 . 1 1 40 40 TYR HB3 H 1 2.831 0.000 . 2 . . . A 40 TYR HB3 . 25287 1 457 . 1 1 40 40 TYR HD1 H 1 6.974 0.000 . 3 . . . A 40 TYR HD1 . 25287 1 458 . 1 1 40 40 TYR HD2 H 1 6.974 0.000 . 3 . . . A 40 TYR HD2 . 25287 1 459 . 1 1 40 40 TYR HE1 H 1 6.743 0.000 . 3 . . . A 40 TYR HE1 . 25287 1 460 . 1 1 40 40 TYR HE2 H 1 6.743 0.000 . 3 . . . A 40 TYR HE2 . 25287 1 461 . 1 1 40 40 TYR C C 13 174.516 0.000 . 1 . . . A 40 TYR C . 25287 1 462 . 1 1 40 40 TYR CA C 13 58.402 0.000 . 1 . . . A 40 TYR CA . 25287 1 463 . 1 1 40 40 TYR CB C 13 40.246 0.000 . 1 . . . A 40 TYR CB . 25287 1 464 . 1 1 40 40 TYR CD1 C 13 131.897 0.000 . 3 . . . A 40 TYR CD1 . 25287 1 465 . 1 1 40 40 TYR CD2 C 13 131.897 0.000 . 3 . . . A 40 TYR CD2 . 25287 1 466 . 1 1 40 40 TYR CE1 C 13 118.102 0.000 . 3 . . . A 40 TYR CE1 . 25287 1 467 . 1 1 40 40 TYR CE2 C 13 118.102 0.000 . 3 . . . A 40 TYR CE2 . 25287 1 468 . 1 1 40 40 TYR N N 15 121.301 0.000 . 1 . . . A 40 TYR N . 25287 1 469 . 1 1 41 41 ASP H H 1 8.032 0.000 . 1 . . . A 41 ASP H . 25287 1 470 . 1 1 41 41 ASP HA H 1 4.748 0.000 . 1 . . . A 41 ASP HA . 25287 1 471 . 1 1 41 41 ASP HB2 H 1 3.281 0.000 . 2 . . . A 41 ASP HB2 . 25287 1 472 . 1 1 41 41 ASP HB3 H 1 2.859 0.000 . 2 . . . A 41 ASP HB3 . 25287 1 473 . 1 1 41 41 ASP C C 13 175.766 0.000 . 1 . . . A 41 ASP C . 25287 1 474 . 1 1 41 41 ASP CA C 13 52.574 0.000 . 1 . . . A 41 ASP CA . 25287 1 475 . 1 1 41 41 ASP CB C 13 41.752 0.000 . 1 . . . A 41 ASP CB . 25287 1 476 . 1 1 41 41 ASP N N 15 123.242 0.000 . 1 . . . A 41 ASP N . 25287 1 477 . 1 1 42 42 SER H H 1 8.929 0.000 . 1 . . . A 42 SER H . 25287 1 478 . 1 1 42 42 SER HA H 1 4.203 0.000 . 1 . . . A 42 SER HA . 25287 1 479 . 1 1 42 42 SER HB2 H 1 4.180 0.000 . 2 . . . A 42 SER HB2 . 25287 1 480 . 1 1 42 42 SER HB3 H 1 4.325 0.000 . 2 . . . A 42 SER HB3 . 25287 1 481 . 1 1 42 42 SER C C 13 175.951 0.000 . 1 . . . A 42 SER C . 25287 1 482 . 1 1 42 42 SER CA C 13 60.495 0.000 . 1 . . . A 42 SER CA . 25287 1 483 . 1 1 42 42 SER CB C 13 65.773 0.000 . 1 . . . A 42 SER CB . 25287 1 484 . 1 1 42 42 SER N N 15 114.147 0.000 . 1 . . . A 42 SER N . 25287 1 485 . 1 1 43 43 LEU H H 1 7.823 0.000 . 1 . . . A 43 LEU H . 25287 1 486 . 1 1 43 43 LEU HA H 1 4.253 0.000 . 1 . . . A 43 LEU HA . 25287 1 487 . 1 1 43 43 LEU HB2 H 1 2.332 0.000 . 2 . . . A 43 LEU HB2 . 25287 1 488 . 1 1 43 43 LEU HB3 H 1 1.849 0.000 . 2 . . . A 43 LEU HB3 . 25287 1 489 . 1 1 43 43 LEU HG H 1 1.725 0.000 . 1 . . . A 43 LEU HG . 25287 1 490 . 1 1 43 43 LEU HD11 H 1 1.013 0.000 . 2 . . . A 43 LEU HD11 . 25287 1 491 . 1 1 43 43 LEU HD12 H 1 1.013 0.000 . 2 . . . A 43 LEU HD12 . 25287 1 492 . 1 1 43 43 LEU HD13 H 1 1.013 0.000 . 2 . . . A 43 LEU HD13 . 25287 1 493 . 1 1 43 43 LEU HD21 H 1 1.061 0.000 . 2 . . . A 43 LEU HD21 . 25287 1 494 . 1 1 43 43 LEU HD22 H 1 1.061 0.000 . 2 . . . A 43 LEU HD22 . 25287 1 495 . 1 1 43 43 LEU HD23 H 1 1.061 0.000 . 2 . . . A 43 LEU HD23 . 25287 1 496 . 1 1 43 43 LEU C C 13 178.993 0.000 . 1 . . . A 43 LEU C . 25287 1 497 . 1 1 43 43 LEU CA C 13 58.450 0.000 . 1 . . . A 43 LEU CA . 25287 1 498 . 1 1 43 43 LEU CB C 13 41.124 0.000 . 1 . . . A 43 LEU CB . 25287 1 499 . 1 1 43 43 LEU CG C 13 27.504 0.000 . 1 . . . A 43 LEU CG . 25287 1 500 . 1 1 43 43 LEU CD1 C 13 24.543 0.000 . 1 . . . A 43 LEU CD1 . 25287 1 501 . 1 1 43 43 LEU CD2 C 13 24.543 0.000 . 1 . . . A 43 LEU CD2 . 25287 1 502 . 1 1 43 43 LEU N N 15 124.030 0.000 . 1 . . . A 43 LEU N . 25287 1 503 . 1 1 44 44 ALA H H 1 8.122 0.000 . 1 . . . A 44 ALA H . 25287 1 504 . 1 1 44 44 ALA HA H 1 4.292 0.000 . 1 . . . A 44 ALA HA . 25287 1 505 . 1 1 44 44 ALA HB1 H 1 1.522 0.000 . 1 . . . A 44 ALA HB1 . 25287 1 506 . 1 1 44 44 ALA HB2 H 1 1.522 0.000 . 1 . . . A 44 ALA HB2 . 25287 1 507 . 1 1 44 44 ALA HB3 H 1 1.522 0.000 . 1 . . . A 44 ALA HB3 . 25287 1 508 . 1 1 44 44 ALA C C 13 181.850 0.000 . 1 . . . A 44 ALA C . 25287 1 509 . 1 1 44 44 ALA CA C 13 55.114 0.000 . 1 . . . A 44 ALA CA . 25287 1 510 . 1 1 44 44 ALA CB C 13 18.739 0.000 . 1 . . . A 44 ALA CB . 25287 1 511 . 1 1 44 44 ALA N N 15 123.003 0.000 . 1 . . . A 44 ALA N . 25287 1 512 . 1 1 45 45 LEU H H 1 8.399 0.000 . 1 . . . A 45 LEU H . 25287 1 513 . 1 1 45 45 LEU HA H 1 3.889 0.000 . 1 . . . A 45 LEU HA . 25287 1 514 . 1 1 45 45 LEU HB2 H 1 1.475 0.000 . 2 . . . A 45 LEU HB2 . 25287 1 515 . 1 1 45 45 LEU HB3 H 1 1.429 0.000 . 2 . . . A 45 LEU HB3 . 25287 1 516 . 1 1 45 45 LEU HG H 1 1.382 0.000 . 1 . . . A 45 LEU HG . 25287 1 517 . 1 1 45 45 LEU HD11 H 1 0.230 0.000 . 2 . . . A 45 LEU HD11 . 25287 1 518 . 1 1 45 45 LEU HD12 H 1 0.230 0.000 . 2 . . . A 45 LEU HD12 . 25287 1 519 . 1 1 45 45 LEU HD13 H 1 0.230 0.000 . 2 . . . A 45 LEU HD13 . 25287 1 520 . 1 1 45 45 LEU HD21 H 1 0.340 0.000 . 2 . . . A 45 LEU HD21 . 25287 1 521 . 1 1 45 45 LEU HD22 H 1 0.340 0.000 . 2 . . . A 45 LEU HD22 . 25287 1 522 . 1 1 45 45 LEU HD23 H 1 0.340 0.000 . 2 . . . A 45 LEU HD23 . 25287 1 523 . 1 1 45 45 LEU C C 13 178.320 0.000 . 1 . . . A 45 LEU C . 25287 1 524 . 1 1 45 45 LEU CA C 13 58.231 0.000 . 1 . . . A 45 LEU CA . 25287 1 525 . 1 1 45 45 LEU CB C 13 41.328 0.000 . 1 . . . A 45 LEU CB . 25287 1 526 . 1 1 45 45 LEU CG C 13 26.880 0.000 . 1 . . . A 45 LEU CG . 25287 1 527 . 1 1 45 45 LEU CD1 C 13 23.833 0.000 . 2 . . . A 45 LEU CD1 . 25287 1 528 . 1 1 45 45 LEU CD2 C 13 24.106 0.000 . 2 . . . A 45 LEU CD2 . 25287 1 529 . 1 1 45 45 LEU N N 15 120.894 0.000 . 1 . . . A 45 LEU N . 25287 1 530 . 1 1 46 46 MET H H 1 8.240 0.000 . 1 . . . A 46 MET H . 25287 1 531 . 1 1 46 46 MET HA H 1 4.195 0.000 . 1 . . . A 46 MET HA . 25287 1 532 . 1 1 46 46 MET HB2 H 1 2.280 0.000 . 2 . . . A 46 MET HB2 . 25287 1 533 . 1 1 46 46 MET HB3 H 1 2.272 0.000 . 2 . . . A 46 MET HB3 . 25287 1 534 . 1 1 46 46 MET HG2 H 1 2.765 0.000 . 2 . . . A 46 MET HG2 . 25287 1 535 . 1 1 46 46 MET HG3 H 1 2.680 0.000 . 2 . . . A 46 MET HG3 . 25287 1 536 . 1 1 46 46 MET C C 13 179.596 0.000 . 1 . . . A 46 MET C . 25287 1 537 . 1 1 46 46 MET CA C 13 58.925 0.000 . 1 . . . A 46 MET CA . 25287 1 538 . 1 1 46 46 MET CB C 13 32.262 0.000 . 1 . . . A 46 MET CB . 25287 1 539 . 1 1 46 46 MET CG C 13 32.262 0.000 . 1 . . . A 46 MET CG . 25287 1 540 . 1 1 46 46 MET N N 15 119.837 0.000 . 1 . . . A 46 MET N . 25287 1 541 . 1 1 47 47 GLU H H 1 8.460 0.000 . 1 . . . A 47 GLU H . 25287 1 542 . 1 1 47 47 GLU HA H 1 4.196 0.000 . 1 . . . A 47 GLU HA . 25287 1 543 . 1 1 47 47 GLU HB2 H 1 2.330 0.000 . 2 . . . A 47 GLU HB2 . 25287 1 544 . 1 1 47 47 GLU HB3 H 1 2.196 0.000 . 2 . . . A 47 GLU HB3 . 25287 1 545 . 1 1 47 47 GLU HG2 H 1 2.599 0.000 . 2 . . . A 47 GLU HG2 . 25287 1 546 . 1 1 47 47 GLU HG3 H 1 2.453 0.000 . 2 . . . A 47 GLU HG3 . 25287 1 547 . 1 1 47 47 GLU C C 13 179.213 0.000 . 1 . . . A 47 GLU C . 25287 1 548 . 1 1 47 47 GLU CA C 13 59.435 0.000 . 1 . . . A 47 GLU CA . 25287 1 549 . 1 1 47 47 GLU CB C 13 29.094 0.000 . 1 . . . A 47 GLU CB . 25287 1 550 . 1 1 47 47 GLU CG C 13 35.290 0.000 . 1 . . . A 47 GLU CG . 25287 1 551 . 1 1 47 47 GLU N N 15 120.516 0.000 . 1 . . . A 47 GLU N . 25287 1 552 . 1 1 48 48 THR H H 1 8.292 0.000 . 1 . . . A 48 THR H . 25287 1 553 . 1 1 48 48 THR HA H 1 3.939 0.000 . 1 . . . A 48 THR HA . 25287 1 554 . 1 1 48 48 THR HB H 1 4.401 0.000 . 1 . . . A 48 THR HB . 25287 1 555 . 1 1 48 48 THR HG21 H 1 1.113 0.000 . 1 . . . A 48 THR HG21 . 25287 1 556 . 1 1 48 48 THR HG22 H 1 1.113 0.000 . 1 . . . A 48 THR HG22 . 25287 1 557 . 1 1 48 48 THR HG23 H 1 1.113 0.000 . 1 . . . A 48 THR HG23 . 25287 1 558 . 1 1 48 48 THR C C 13 176.261 0.000 . 1 . . . A 48 THR C . 25287 1 559 . 1 1 48 48 THR CA C 13 67.890 0.000 . 1 . . . A 48 THR CA . 25287 1 560 . 1 1 48 48 THR CB C 13 68.201 0.000 . 1 . . . A 48 THR CB . 25287 1 561 . 1 1 48 48 THR CG2 C 13 20.776 0.000 . 1 . . . A 48 THR CG2 . 25287 1 562 . 1 1 48 48 THR N N 15 118.558 0.000 . 1 . . . A 48 THR N . 25287 1 563 . 1 1 49 49 ALA H H 1 8.701 0.000 . 1 . . . A 49 ALA H . 25287 1 564 . 1 1 49 49 ALA HA H 1 3.923 0.000 . 1 . . . A 49 ALA HA . 25287 1 565 . 1 1 49 49 ALA HB1 H 1 1.457 0.000 . 1 . . . A 49 ALA HB1 . 25287 1 566 . 1 1 49 49 ALA HB2 H 1 1.457 0.000 . 1 . . . A 49 ALA HB2 . 25287 1 567 . 1 1 49 49 ALA HB3 H 1 1.457 0.000 . 1 . . . A 49 ALA HB3 . 25287 1 568 . 1 1 49 49 ALA C C 13 178.716 0.000 . 1 . . . A 49 ALA C . 25287 1 569 . 1 1 49 49 ALA CA C 13 56.172 0.000 . 1 . . . A 49 ALA CA . 25287 1 570 . 1 1 49 49 ALA CB C 13 17.592 0.000 . 1 . . . A 49 ALA CB . 25287 1 571 . 1 1 49 49 ALA N N 15 123.758 0.000 . 1 . . . A 49 ALA N . 25287 1 572 . 1 1 50 50 ALA H H 1 8.186 0.000 . 1 . . . A 50 ALA H . 25287 1 573 . 1 1 50 50 ALA HA H 1 4.260 0.000 . 1 . . . A 50 ALA HA . 25287 1 574 . 1 1 50 50 ALA HB1 H 1 1.638 0.000 . 1 . . . A 50 ALA HB1 . 25287 1 575 . 1 1 50 50 ALA HB2 H 1 1.638 0.000 . 1 . . . A 50 ALA HB2 . 25287 1 576 . 1 1 50 50 ALA HB3 H 1 1.638 0.000 . 1 . . . A 50 ALA HB3 . 25287 1 577 . 1 1 50 50 ALA C C 13 181.260 0.000 . 1 . . . A 50 ALA C . 25287 1 578 . 1 1 50 50 ALA CA C 13 55.470 0.000 . 1 . . . A 50 ALA CA . 25287 1 579 . 1 1 50 50 ALA CB C 13 18.200 0.000 . 1 . . . A 50 ALA CB . 25287 1 580 . 1 1 50 50 ALA N N 15 119.554 0.000 . 1 . . . A 50 ALA N . 25287 1 581 . 1 1 51 51 ARG H H 1 8.148 0.000 . 1 . . . A 51 ARG H . 25287 1 582 . 1 1 51 51 ARG HA H 1 4.238 0.000 . 1 . . . A 51 ARG HA . 25287 1 583 . 1 1 51 51 ARG HB2 H 1 2.181 0.000 . 2 . . . A 51 ARG HB2 . 25287 1 584 . 1 1 51 51 ARG HB3 H 1 2.036 0.000 . 2 . . . A 51 ARG HB3 . 25287 1 585 . 1 1 51 51 ARG HG2 H 1 1.986 0.000 . 2 . . . A 51 ARG HG2 . 25287 1 586 . 1 1 51 51 ARG HG3 H 1 1.725 0.000 . 2 . . . A 51 ARG HG3 . 25287 1 587 . 1 1 51 51 ARG HD2 H 1 3.413 0.000 . 2 . . . A 51 ARG HD2 . 25287 1 588 . 1 1 51 51 ARG HD3 H 1 3.293 0.000 . 2 . . . A 51 ARG HD3 . 25287 1 589 . 1 1 51 51 ARG HE H 1 7.513 0.000 . 1 . . . A 51 ARG HE . 25287 1 590 . 1 1 51 51 ARG C C 13 179.596 0.000 . 1 . . . A 51 ARG C . 25287 1 591 . 1 1 51 51 ARG CA C 13 59.234 0.000 . 1 . . . A 51 ARG CA . 25287 1 592 . 1 1 51 51 ARG CB C 13 30.561 0.000 . 1 . . . A 51 ARG CB . 25287 1 593 . 1 1 51 51 ARG CG C 13 28.108 0.000 . 1 . . . A 51 ARG CG . 25287 1 594 . 1 1 51 51 ARG CD C 13 43.670 0.000 . 1 . . . A 51 ARG CD . 25287 1 595 . 1 1 51 51 ARG N N 15 119.700 0.000 . 1 . . . A 51 ARG N . 25287 1 596 . 1 1 51 51 ARG NE N 15 85.026 0.000 . 1 . . . A 51 ARG NE . 25287 1 597 . 1 1 52 52 LEU H H 1 8.461 0.000 . 1 . . . A 52 LEU H . 25287 1 598 . 1 1 52 52 LEU HA H 1 4.313 0.000 . 1 . . . A 52 LEU HA . 25287 1 599 . 1 1 52 52 LEU HB2 H 1 2.209 0.000 . 2 . . . A 52 LEU HB2 . 25287 1 600 . 1 1 52 52 LEU HB3 H 1 1.443 0.000 . 2 . . . A 52 LEU HB3 . 25287 1 601 . 1 1 52 52 LEU HG H 1 2.046 0.000 . 1 . . . A 52 LEU HG . 25287 1 602 . 1 1 52 52 LEU HD11 H 1 0.864 0.000 . 2 . . . A 52 LEU HD11 . 25287 1 603 . 1 1 52 52 LEU HD12 H 1 0.864 0.000 . 2 . . . A 52 LEU HD12 . 25287 1 604 . 1 1 52 52 LEU HD13 H 1 0.864 0.000 . 2 . . . A 52 LEU HD13 . 25287 1 605 . 1 1 52 52 LEU HD21 H 1 1.019 0.000 . 2 . . . A 52 LEU HD21 . 25287 1 606 . 1 1 52 52 LEU HD22 H 1 1.019 0.000 . 2 . . . A 52 LEU HD22 . 25287 1 607 . 1 1 52 52 LEU HD23 H 1 1.019 0.000 . 2 . . . A 52 LEU HD23 . 25287 1 608 . 1 1 52 52 LEU C C 13 179.220 0.000 . 1 . . . A 52 LEU C . 25287 1 609 . 1 1 52 52 LEU CA C 13 58.230 0.000 . 1 . . . A 52 LEU CA . 25287 1 610 . 1 1 52 52 LEU CB C 13 42.589 0.000 . 1 . . . A 52 LEU CB . 25287 1 611 . 1 1 52 52 LEU CG C 13 26.523 0.000 . 1 . . . A 52 LEU CG . 25287 1 612 . 1 1 52 52 LEU CD1 C 13 23.651 0.000 . 2 . . . A 52 LEU CD1 . 25287 1 613 . 1 1 52 52 LEU CD2 C 13 26.522 0.000 . 2 . . . A 52 LEU CD2 . 25287 1 614 . 1 1 52 52 LEU N N 15 120.257 0.000 . 1 . . . A 52 LEU N . 25287 1 615 . 1 1 53 53 GLU H H 1 8.879 0.000 . 1 . . . A 53 GLU H . 25287 1 616 . 1 1 53 53 GLU HA H 1 4.114 0.000 . 1 . . . A 53 GLU HA . 25287 1 617 . 1 1 53 53 GLU HB2 H 1 2.472 0.000 . 2 . . . A 53 GLU HB2 . 25287 1 618 . 1 1 53 53 GLU HB3 H 1 2.364 0.000 . 2 . . . A 53 GLU HB3 . 25287 1 619 . 1 1 53 53 GLU HG2 H 1 2.762 0.000 . 2 . . . A 53 GLU HG2 . 25287 1 620 . 1 1 53 53 GLU HG3 H 1 2.356 0.000 . 2 . . . A 53 GLU HG3 . 25287 1 621 . 1 1 53 53 GLU C C 13 179.290 0.000 . 1 . . . A 53 GLU C . 25287 1 622 . 1 1 53 53 GLU CA C 13 60.110 0.000 . 1 . . . A 53 GLU CA . 25287 1 623 . 1 1 53 53 GLU CB C 13 29.130 0.000 . 1 . . . A 53 GLU CB . 25287 1 624 . 1 1 53 53 GLU CG C 13 34.814 0.000 . 1 . . . A 53 GLU CG . 25287 1 625 . 1 1 53 53 GLU N N 15 119.122 0.000 . 1 . . . A 53 GLU N . 25287 1 626 . 1 1 54 54 SER H H 1 8.072 0.000 . 1 . . . A 54 SER H . 25287 1 627 . 1 1 54 54 SER HA H 1 4.382 0.000 . 1 . . . A 54 SER HA . 25287 1 628 . 1 1 54 54 SER HB2 H 1 4.123 0.000 . 2 . . . A 54 SER HB2 . 25287 1 629 . 1 1 54 54 SER HB3 H 1 4.104 0.000 . 2 . . . A 54 SER HB3 . 25287 1 630 . 1 1 54 54 SER C C 13 176.971 0.000 . 1 . . . A 54 SER C . 25287 1 631 . 1 1 54 54 SER CA C 13 61.234 0.000 . 1 . . . A 54 SER CA . 25287 1 632 . 1 1 54 54 SER CB C 13 63.087 0.000 . 1 . . . A 54 SER CB . 25287 1 633 . 1 1 54 54 SER N N 15 112.922 0.000 . 1 . . . A 54 SER N . 25287 1 634 . 1 1 55 55 ARG H H 1 8.170 0.000 . 1 . . . A 55 ARG H . 25287 1 635 . 1 1 55 55 ARG HA H 1 4.093 0.000 . 1 . . . A 55 ARG HA . 25287 1 636 . 1 1 55 55 ARG HB2 H 1 1.880 0.000 . 2 . . . A 55 ARG HB2 . 25287 1 637 . 1 1 55 55 ARG HB3 H 1 1.579 0.000 . 2 . . . A 55 ARG HB3 . 25287 1 638 . 1 1 55 55 ARG HG2 H 1 1.353 0.000 . 2 . . . A 55 ARG HG2 . 25287 1 639 . 1 1 55 55 ARG HG3 H 1 0.982 0.000 . 2 . . . A 55 ARG HG3 . 25287 1 640 . 1 1 55 55 ARG HD2 H 1 3.082 0.000 . 2 . . . A 55 ARG HD2 . 25287 1 641 . 1 1 55 55 ARG HD3 H 1 3.007 0.000 . 2 . . . A 55 ARG HD3 . 25287 1 642 . 1 1 55 55 ARG HE H 1 7.187 0.000 . 1 . . . A 55 ARG HE . 25287 1 643 . 1 1 55 55 ARG C C 13 177.858 0.000 . 1 . . . A 55 ARG C . 25287 1 644 . 1 1 55 55 ARG CA C 13 58.856 0.000 . 1 . . . A 55 ARG CA . 25287 1 645 . 1 1 55 55 ARG CB C 13 30.834 0.000 . 1 . . . A 55 ARG CB . 25287 1 646 . 1 1 55 55 ARG CG C 13 27.020 0.000 . 1 . . . A 55 ARG CG . 25287 1 647 . 1 1 55 55 ARG CD C 13 43.546 0.000 . 1 . . . A 55 ARG CD . 25287 1 648 . 1 1 55 55 ARG N N 15 120.579 0.000 . 1 . . . A 55 ARG N . 25287 1 649 . 1 1 55 55 ARG NE N 15 84.825 0.000 . 1 . . . A 55 ARG NE . 25287 1 650 . 1 1 56 56 TYR H H 1 8.063 0.000 . 1 . . . A 56 TYR H . 25287 1 651 . 1 1 56 56 TYR HA H 1 4.696 0.000 . 1 . . . A 56 TYR HA . 25287 1 652 . 1 1 56 56 TYR HB2 H 1 3.458 0.000 . 2 . . . A 56 TYR HB2 . 25287 1 653 . 1 1 56 56 TYR HB3 H 1 2.802 0.000 . 2 . . . A 56 TYR HB3 . 25287 1 654 . 1 1 56 56 TYR HD1 H 1 7.417 0.000 . 3 . . . A 56 TYR HD1 . 25287 1 655 . 1 1 56 56 TYR HD2 H 1 7.417 0.000 . 3 . . . A 56 TYR HD2 . 25287 1 656 . 1 1 56 56 TYR HE1 H 1 6.811 0.000 . 3 . . . A 56 TYR HE1 . 25287 1 657 . 1 1 56 56 TYR HE2 H 1 6.811 0.000 . 3 . . . A 56 TYR HE2 . 25287 1 658 . 1 1 56 56 TYR C C 13 175.981 0.000 . 1 . . . A 56 TYR C . 25287 1 659 . 1 1 56 56 TYR CA C 13 58.944 0.000 . 1 . . . A 56 TYR CA . 25287 1 660 . 1 1 56 56 TYR CB C 13 39.341 0.000 . 1 . . . A 56 TYR CB . 25287 1 661 . 1 1 56 56 TYR CD1 C 13 132.846 0.000 . 3 . . . A 56 TYR CD1 . 25287 1 662 . 1 1 56 56 TYR CD2 C 13 132.846 0.000 . 3 . . . A 56 TYR CD2 . 25287 1 663 . 1 1 56 56 TYR CE1 C 13 117.934 0.000 . 3 . . . A 56 TYR CE1 . 25287 1 664 . 1 1 56 56 TYR CE2 C 13 117.934 0.000 . 3 . . . A 56 TYR CE2 . 25287 1 665 . 1 1 56 56 TYR N N 15 113.335 0.000 . 1 . . . A 56 TYR N . 25287 1 666 . 1 1 57 57 GLY H H 1 7.946 0.000 . 1 . . . A 57 GLY H . 25287 1 667 . 1 1 57 57 GLY HA2 H 1 4.094 0.000 . 2 . . . A 57 GLY HA2 . 25287 1 668 . 1 1 57 57 GLY HA3 H 1 4.073 0.000 . 2 . . . A 57 GLY HA3 . 25287 1 669 . 1 1 57 57 GLY C C 13 174.616 0.000 . 1 . . . A 57 GLY C . 25287 1 670 . 1 1 57 57 GLY CA C 13 47.315 0.000 . 1 . . . A 57 GLY CA . 25287 1 671 . 1 1 57 57 GLY N N 15 109.507 0.000 . 1 . . . A 57 GLY N . 25287 1 672 . 1 1 58 58 VAL H H 1 7.500 0.000 . 1 . . . A 58 VAL H . 25287 1 673 . 1 1 58 58 VAL HA H 1 4.648 0.000 . 1 . . . A 58 VAL HA . 25287 1 674 . 1 1 58 58 VAL HB H 1 2.120 0.000 . 1 . . . A 58 VAL HB . 25287 1 675 . 1 1 58 58 VAL HG11 H 1 0.942 0.000 . 2 . . . A 58 VAL HG11 . 25287 1 676 . 1 1 58 58 VAL HG12 H 1 0.942 0.000 . 2 . . . A 58 VAL HG12 . 25287 1 677 . 1 1 58 58 VAL HG13 H 1 0.942 0.000 . 2 . . . A 58 VAL HG13 . 25287 1 678 . 1 1 58 58 VAL HG21 H 1 0.961 0.000 . 2 . . . A 58 VAL HG21 . 25287 1 679 . 1 1 58 58 VAL HG22 H 1 0.961 0.000 . 2 . . . A 58 VAL HG22 . 25287 1 680 . 1 1 58 58 VAL HG23 H 1 0.961 0.000 . 2 . . . A 58 VAL HG23 . 25287 1 681 . 1 1 58 58 VAL C C 13 174.098 0.000 . 1 . . . A 58 VAL C . 25287 1 682 . 1 1 58 58 VAL CA C 13 59.427 0.000 . 1 . . . A 58 VAL CA . 25287 1 683 . 1 1 58 58 VAL CB C 13 34.672 0.000 . 1 . . . A 58 VAL CB . 25287 1 684 . 1 1 58 58 VAL CG1 C 13 19.802 0.000 . 2 . . . A 58 VAL CG1 . 25287 1 685 . 1 1 58 58 VAL CG2 C 13 21.777 0.000 . 2 . . . A 58 VAL CG2 . 25287 1 686 . 1 1 58 58 VAL N N 15 112.695 0.000 . 1 . . . A 58 VAL N . 25287 1 687 . 1 1 59 59 SER H H 1 8.480 0.000 . 1 . . . A 59 SER H . 25287 1 688 . 1 1 59 59 SER HA H 1 4.812 0.000 . 1 . . . A 59 SER HA . 25287 1 689 . 1 1 59 59 SER HB2 H 1 3.793 0.000 . 2 . . . A 59 SER HB2 . 25287 1 690 . 1 1 59 59 SER HB3 H 1 3.764 0.000 . 2 . . . A 59 SER HB3 . 25287 1 691 . 1 1 59 59 SER C C 13 173.610 0.000 . 1 . . . A 59 SER C . 25287 1 692 . 1 1 59 59 SER CA C 13 56.928 0.000 . 1 . . . A 59 SER CA . 25287 1 693 . 1 1 59 59 SER CB C 13 64.255 0.000 . 1 . . . A 59 SER CB . 25287 1 694 . 1 1 59 59 SER N N 15 117.143 0.000 . 1 . . . A 59 SER N . 25287 1 695 . 1 1 60 60 ILE H H 1 8.243 0.000 . 1 . . . A 60 ILE H . 25287 1 696 . 1 1 60 60 ILE HA H 1 4.594 0.000 . 1 . . . A 60 ILE HA . 25287 1 697 . 1 1 60 60 ILE HB H 1 1.826 0.000 . 1 . . . A 60 ILE HB . 25287 1 698 . 1 1 60 60 ILE HG12 H 1 1.500 0.000 . 2 . . . A 60 ILE HG12 . 25287 1 699 . 1 1 60 60 ILE HG13 H 1 1.122 0.000 . 2 . . . A 60 ILE HG13 . 25287 1 700 . 1 1 60 60 ILE HG21 H 1 0.989 0.000 . 1 . . . A 60 ILE HG21 . 25287 1 701 . 1 1 60 60 ILE HG22 H 1 0.989 0.000 . 1 . . . A 60 ILE HG22 . 25287 1 702 . 1 1 60 60 ILE HG23 H 1 0.989 0.000 . 1 . . . A 60 ILE HG23 . 25287 1 703 . 1 1 60 60 ILE HD11 H 1 0.861 0.000 . 1 . . . A 60 ILE HD11 . 25287 1 704 . 1 1 60 60 ILE HD12 H 1 0.861 0.000 . 1 . . . A 60 ILE HD12 . 25287 1 705 . 1 1 60 60 ILE HD13 H 1 0.861 0.000 . 1 . . . A 60 ILE HD13 . 25287 1 706 . 1 1 60 60 ILE CA C 13 57.845 0.000 . 1 . . . A 60 ILE CA . 25287 1 707 . 1 1 60 60 ILE CB C 13 39.892 0.000 . 1 . . . A 60 ILE CB . 25287 1 708 . 1 1 60 60 ILE CG1 C 13 27.351 0.000 . 1 . . . A 60 ILE CG1 . 25287 1 709 . 1 1 60 60 ILE CG2 C 13 17.459 0.000 . 1 . . . A 60 ILE CG2 . 25287 1 710 . 1 1 60 60 ILE CD1 C 13 14.040 0.000 . 1 . . . A 60 ILE CD1 . 25287 1 711 . 1 1 60 60 ILE N N 15 125.672 0.000 . 1 . . . A 60 ILE N . 25287 1 712 . 1 1 61 61 PRO HA H 1 4.542 0.000 . 1 . . . A 61 PRO HA . 25287 1 713 . 1 1 61 61 PRO HB2 H 1 2.517 0.000 . 2 . . . A 61 PRO HB2 . 25287 1 714 . 1 1 61 61 PRO HB3 H 1 2.075 0.000 . 2 . . . A 61 PRO HB3 . 25287 1 715 . 1 1 61 61 PRO HG2 H 1 2.116 0.000 . 2 . . . A 61 PRO HG2 . 25287 1 716 . 1 1 61 61 PRO HG3 H 1 2.092 0.000 . 2 . . . A 61 PRO HG3 . 25287 1 717 . 1 1 61 61 PRO HD2 H 1 4.014 0.000 . 2 . . . A 61 PRO HD2 . 25287 1 718 . 1 1 61 61 PRO HD3 H 1 3.565 0.000 . 2 . . . A 61 PRO HD3 . 25287 1 719 . 1 1 61 61 PRO C C 13 177.212 0.000 . 1 . . . A 61 PRO C . 25287 1 720 . 1 1 61 61 PRO CA C 13 63.301 0.000 . 1 . . . A 61 PRO CA . 25287 1 721 . 1 1 61 61 PRO CB C 13 32.700 0.000 . 1 . . . A 61 PRO CB . 25287 1 722 . 1 1 61 61 PRO CG C 13 27.963 0.000 . 1 . . . A 61 PRO CG . 25287 1 723 . 1 1 61 61 PRO CD C 13 51.285 0.000 . 1 . . . A 61 PRO CD . 25287 1 724 . 1 1 62 62 ASP H H 1 8.739 0.000 . 1 . . . A 62 ASP H . 25287 1 725 . 1 1 62 62 ASP HA H 1 4.447 0.000 . 1 . . . A 62 ASP HA . 25287 1 726 . 1 1 62 62 ASP HB2 H 1 2.769 0.000 . 2 . . . A 62 ASP HB2 . 25287 1 727 . 1 1 62 62 ASP HB3 H 1 2.768 0.000 . 2 . . . A 62 ASP HB3 . 25287 1 728 . 1 1 62 62 ASP C C 13 177.266 0.000 . 1 . . . A 62 ASP C . 25287 1 729 . 1 1 62 62 ASP CA C 13 56.794 0.000 . 1 . . . A 62 ASP CA . 25287 1 730 . 1 1 62 62 ASP CB C 13 40.598 0.000 . 1 . . . A 62 ASP CB . 25287 1 731 . 1 1 62 62 ASP N N 15 122.080 0.000 . 1 . . . A 62 ASP N . 25287 1 732 . 1 1 63 63 ASP H H 1 8.542 0.000 . 1 . . . A 63 ASP H . 25287 1 733 . 1 1 63 63 ASP HA H 1 4.536 0.000 . 1 . . . A 63 ASP HA . 25287 1 734 . 1 1 63 63 ASP HB2 H 1 2.829 0.000 . 2 . . . A 63 ASP HB2 . 25287 1 735 . 1 1 63 63 ASP HB3 H 1 2.753 0.000 . 2 . . . A 63 ASP HB3 . 25287 1 736 . 1 1 63 63 ASP C C 13 177.138 0.000 . 1 . . . A 63 ASP C . 25287 1 737 . 1 1 63 63 ASP CA C 13 54.719 0.000 . 1 . . . A 63 ASP CA . 25287 1 738 . 1 1 63 63 ASP CB C 13 39.679 0.000 . 1 . . . A 63 ASP CB . 25287 1 739 . 1 1 63 63 ASP N N 15 116.637 0.000 . 1 . . . A 63 ASP N . 25287 1 740 . 1 1 64 64 VAL H H 1 7.442 0.000 . 1 . . . A 64 VAL H . 25287 1 741 . 1 1 64 64 VAL HA H 1 3.885 0.000 . 1 . . . A 64 VAL HA . 25287 1 742 . 1 1 64 64 VAL HB H 1 2.195 0.000 . 1 . . . A 64 VAL HB . 25287 1 743 . 1 1 64 64 VAL HG11 H 1 0.970 0.000 . 2 . . . A 64 VAL HG11 . 25287 1 744 . 1 1 64 64 VAL HG12 H 1 0.970 0.000 . 2 . . . A 64 VAL HG12 . 25287 1 745 . 1 1 64 64 VAL HG13 H 1 0.970 0.000 . 2 . . . A 64 VAL HG13 . 25287 1 746 . 1 1 64 64 VAL HG21 H 1 1.012 0.000 . 2 . . . A 64 VAL HG21 . 25287 1 747 . 1 1 64 64 VAL HG22 H 1 1.012 0.000 . 2 . . . A 64 VAL HG22 . 25287 1 748 . 1 1 64 64 VAL HG23 H 1 1.012 0.000 . 2 . . . A 64 VAL HG23 . 25287 1 749 . 1 1 64 64 VAL C C 13 177.138 0.000 . 1 . . . A 64 VAL C . 25287 1 750 . 1 1 64 64 VAL CA C 13 64.438 0.000 . 1 . . . A 64 VAL CA . 25287 1 751 . 1 1 64 64 VAL CB C 13 32.334 0.000 . 1 . . . A 64 VAL CB . 25287 1 752 . 1 1 64 64 VAL CG1 C 13 21.150 0.000 . 2 . . . A 64 VAL CG1 . 25287 1 753 . 1 1 64 64 VAL CG2 C 13 21.373 0.000 . 2 . . . A 64 VAL CG2 . 25287 1 754 . 1 1 64 64 VAL N N 15 118.521 0.000 . 1 . . . A 64 VAL N . 25287 1 755 . 1 1 65 65 ALA H H 1 8.178 0.000 . 1 . . . A 65 ALA H . 25287 1 756 . 1 1 65 65 ALA HA H 1 4.019 0.000 . 1 . . . A 65 ALA HA . 25287 1 757 . 1 1 65 65 ALA HB1 H 1 1.337 0.000 . 1 . . . A 65 ALA HB1 . 25287 1 758 . 1 1 65 65 ALA HB2 H 1 1.337 0.000 . 1 . . . A 65 ALA HB2 . 25287 1 759 . 1 1 65 65 ALA HB3 H 1 1.337 0.000 . 1 . . . A 65 ALA HB3 . 25287 1 760 . 1 1 65 65 ALA C C 13 178.120 0.000 . 1 . . . A 65 ALA C . 25287 1 761 . 1 1 65 65 ALA CA C 13 54.601 0.000 . 1 . . . A 65 ALA CA . 25287 1 762 . 1 1 65 65 ALA CB C 13 18.562 0.000 . 1 . . . A 65 ALA CB . 25287 1 763 . 1 1 65 65 ALA N N 15 122.937 0.000 . 1 . . . A 65 ALA N . 25287 1 764 . 1 1 66 66 GLY H H 1 8.044 0.000 . 1 . . . A 66 GLY H . 25287 1 765 . 1 1 66 66 GLY HA2 H 1 4.005 0.000 . 2 . . . A 66 GLY HA2 . 25287 1 766 . 1 1 66 66 GLY HA3 H 1 3.912 0.000 . 2 . . . A 66 GLY HA3 . 25287 1 767 . 1 1 66 66 GLY C C 13 174.236 0.000 . 1 . . . A 66 GLY C . 25287 1 768 . 1 1 66 66 GLY CA C 13 45.774 0.000 . 1 . . . A 66 GLY CA . 25287 1 769 . 1 1 66 66 GLY N N 15 102.206 0.000 . 1 . . . A 66 GLY N . 25287 1 770 . 1 1 67 67 ARG H H 1 7.648 0.000 . 1 . . . A 67 ARG H . 25287 1 771 . 1 1 67 67 ARG HA H 1 4.598 0.000 . 1 . . . A 67 ARG HA . 25287 1 772 . 1 1 67 67 ARG HB2 H 1 2.057 0.000 . 2 . . . A 67 ARG HB2 . 25287 1 773 . 1 1 67 67 ARG HB3 H 1 1.862 0.000 . 2 . . . A 67 ARG HB3 . 25287 1 774 . 1 1 67 67 ARG HG2 H 1 1.732 0.000 . 1 . . . A 67 ARG HG2 . 25287 1 775 . 1 1 67 67 ARG HG3 H 1 1.732 0.000 . 1 . . . A 67 ARG HG3 . 25287 1 776 . 1 1 67 67 ARG HD2 H 1 3.265 0.000 . 2 . . . A 67 ARG HD2 . 25287 1 777 . 1 1 67 67 ARG HD3 H 1 3.263 0.000 . 2 . . . A 67 ARG HD3 . 25287 1 778 . 1 1 67 67 ARG HE H 1 7.395 0.000 . 1 . . . A 67 ARG HE . 25287 1 779 . 1 1 67 67 ARG C C 13 176.280 0.000 . 1 . . . A 67 ARG C . 25287 1 780 . 1 1 67 67 ARG CA C 13 55.833 0.000 . 1 . . . A 67 ARG CA . 25287 1 781 . 1 1 67 67 ARG CB C 13 31.786 0.000 . 1 . . . A 67 ARG CB . 25287 1 782 . 1 1 67 67 ARG CG C 13 27.451 0.000 . 1 . . . A 67 ARG CG . 25287 1 783 . 1 1 67 67 ARG CD C 13 43.767 0.000 . 1 . . . A 67 ARG CD . 25287 1 784 . 1 1 67 67 ARG N N 15 117.369 0.000 . 1 . . . A 67 ARG N . 25287 1 785 . 1 1 67 67 ARG NE N 15 85.045 0.000 . 1 . . . A 67 ARG NE . 25287 1 786 . 1 1 68 68 VAL H H 1 7.545 0.000 . 1 . . . A 68 VAL H . 25287 1 787 . 1 1 68 68 VAL HA H 1 4.430 0.000 . 1 . . . A 68 VAL HA . 25287 1 788 . 1 1 68 68 VAL HB H 1 2.382 0.000 . 1 . . . A 68 VAL HB . 25287 1 789 . 1 1 68 68 VAL HG11 H 1 1.130 0.000 . 2 . . . A 68 VAL HG11 . 25287 1 790 . 1 1 68 68 VAL HG12 H 1 1.130 0.000 . 2 . . . A 68 VAL HG12 . 25287 1 791 . 1 1 68 68 VAL HG13 H 1 1.130 0.000 . 2 . . . A 68 VAL HG13 . 25287 1 792 . 1 1 68 68 VAL HG21 H 1 1.143 0.000 . 2 . . . A 68 VAL HG21 . 25287 1 793 . 1 1 68 68 VAL HG22 H 1 1.143 0.000 . 2 . . . A 68 VAL HG22 . 25287 1 794 . 1 1 68 68 VAL HG23 H 1 1.143 0.000 . 2 . . . A 68 VAL HG23 . 25287 1 795 . 1 1 68 68 VAL C C 13 175.025 0.000 . 1 . . . A 68 VAL C . 25287 1 796 . 1 1 68 68 VAL CA C 13 61.764 0.000 . 1 . . . A 68 VAL CA . 25287 1 797 . 1 1 68 68 VAL CB C 13 33.350 0.000 . 1 . . . A 68 VAL CB . 25287 1 798 . 1 1 68 68 VAL CG1 C 13 23.263 0.000 . 2 . . . A 68 VAL CG1 . 25287 1 799 . 1 1 68 68 VAL CG2 C 13 20.405 0.000 . 2 . . . A 68 VAL CG2 . 25287 1 800 . 1 1 68 68 VAL N N 15 116.597 0.000 . 1 . . . A 68 VAL N . 25287 1 801 . 1 1 69 69 ASP H H 1 9.059 0.000 . 1 . . . A 69 ASP H . 25287 1 802 . 1 1 69 69 ASP HA H 1 5.290 0.000 . 1 . . . A 69 ASP HA . 25287 1 803 . 1 1 69 69 ASP HB2 H 1 2.974 0.000 . 2 . . . A 69 ASP HB2 . 25287 1 804 . 1 1 69 69 ASP HB3 H 1 2.860 0.000 . 2 . . . A 69 ASP HB3 . 25287 1 805 . 1 1 69 69 ASP C C 13 176.162 0.000 . 1 . . . A 69 ASP C . 25287 1 806 . 1 1 69 69 ASP CA C 13 55.378 0.000 . 1 . . . A 69 ASP CA . 25287 1 807 . 1 1 69 69 ASP CB C 13 43.861 0.000 . 1 . . . A 69 ASP CB . 25287 1 808 . 1 1 69 69 ASP N N 15 120.888 0.000 . 1 . . . A 69 ASP N . 25287 1 809 . 1 1 70 70 THR H H 1 7.454 0.000 . 1 . . . A 70 THR H . 25287 1 810 . 1 1 70 70 THR HA H 1 4.946 0.000 . 1 . . . A 70 THR HA . 25287 1 811 . 1 1 70 70 THR HB H 1 4.593 0.000 . 1 . . . A 70 THR HB . 25287 1 812 . 1 1 70 70 THR HG21 H 1 1.037 0.000 . 1 . . . A 70 THR HG21 . 25287 1 813 . 1 1 70 70 THR HG22 H 1 1.037 0.000 . 1 . . . A 70 THR HG22 . 25287 1 814 . 1 1 70 70 THR HG23 H 1 1.037 0.000 . 1 . . . A 70 THR HG23 . 25287 1 815 . 1 1 70 70 THR CA C 13 57.688 0.000 . 1 . . . A 70 THR CA . 25287 1 816 . 1 1 70 70 THR CB C 13 71.200 0.000 . 1 . . . A 70 THR CB . 25287 1 817 . 1 1 70 70 THR CG2 C 13 21.637 0.000 . 1 . . . A 70 THR CG2 . 25287 1 818 . 1 1 70 70 THR N N 15 108.220 0.000 . 1 . . . A 70 THR N . 25287 1 819 . 1 1 71 71 PRO HA H 1 4.223 0.000 . 1 . . . A 71 PRO HA . 25287 1 820 . 1 1 71 71 PRO HB2 H 1 2.238 0.000 . 2 . . . A 71 PRO HB2 . 25287 1 821 . 1 1 71 71 PRO HB3 H 1 2.026 0.000 . 2 . . . A 71 PRO HB3 . 25287 1 822 . 1 1 71 71 PRO HG2 H 1 2.221 0.000 . 2 . . . A 71 PRO HG2 . 25287 1 823 . 1 1 71 71 PRO HG3 H 1 1.387 0.000 . 2 . . . A 71 PRO HG3 . 25287 1 824 . 1 1 71 71 PRO HD2 H 1 4.033 0.000 . 2 . . . A 71 PRO HD2 . 25287 1 825 . 1 1 71 71 PRO HD3 H 1 2.919 0.000 . 2 . . . A 71 PRO HD3 . 25287 1 826 . 1 1 71 71 PRO C C 13 177.322 0.000 . 1 . . . A 71 PRO C . 25287 1 827 . 1 1 71 71 PRO CA C 13 65.754 0.000 . 1 . . . A 71 PRO CA . 25287 1 828 . 1 1 71 71 PRO CB C 13 32.774 0.000 . 1 . . . A 71 PRO CB . 25287 1 829 . 1 1 71 71 PRO CG C 13 27.104 0.000 . 1 . . . A 71 PRO CG . 25287 1 830 . 1 1 71 71 PRO CD C 13 51.944 0.000 . 1 . . . A 71 PRO CD . 25287 1 831 . 1 1 72 72 ARG H H 1 9.024 0.000 . 1 . . . A 72 ARG H . 25287 1 832 . 1 1 72 72 ARG HA H 1 3.609 0.000 . 1 . . . A 72 ARG HA . 25287 1 833 . 1 1 72 72 ARG HB2 H 1 1.870 0.000 . 2 . . . A 72 ARG HB2 . 25287 1 834 . 1 1 72 72 ARG HB3 H 1 1.540 0.000 . 2 . . . A 72 ARG HB3 . 25287 1 835 . 1 1 72 72 ARG HG2 H 1 1.540 0.000 . 2 . . . A 72 ARG HG2 . 25287 1 836 . 1 1 72 72 ARG HG3 H 1 1.663 0.000 . 2 . . . A 72 ARG HG3 . 25287 1 837 . 1 1 72 72 ARG HD2 H 1 3.495 0.000 . 2 . . . A 72 ARG HD2 . 25287 1 838 . 1 1 72 72 ARG HD3 H 1 3.023 0.000 . 2 . . . A 72 ARG HD3 . 25287 1 839 . 1 1 72 72 ARG HE H 1 9.066 0.000 . 1 . . . A 72 ARG HE . 25287 1 840 . 1 1 72 72 ARG C C 13 177.718 0.000 . 1 . . . A 72 ARG C . 25287 1 841 . 1 1 72 72 ARG CA C 13 60.156 0.000 . 1 . . . A 72 ARG CA . 25287 1 842 . 1 1 72 72 ARG CB C 13 30.532 0.000 . 1 . . . A 72 ARG CB . 25287 1 843 . 1 1 72 72 ARG CG C 13 27.553 0.000 . 1 . . . A 72 ARG CG . 25287 1 844 . 1 1 72 72 ARG CD C 13 42.944 0.000 . 1 . . . A 72 ARG CD . 25287 1 845 . 1 1 72 72 ARG N N 15 117.563 0.000 . 1 . . . A 72 ARG N . 25287 1 846 . 1 1 72 72 ARG NE N 15 83.521 0.000 . 1 . . . A 72 ARG NE . 25287 1 847 . 1 1 73 73 GLU H H 1 7.831 0.000 . 1 . . . A 73 GLU H . 25287 1 848 . 1 1 73 73 GLU HA H 1 4.237 0.000 . 1 . . . A 73 GLU HA . 25287 1 849 . 1 1 73 73 GLU HB2 H 1 2.458 0.000 . 2 . . . A 73 GLU HB2 . 25287 1 850 . 1 1 73 73 GLU HB3 H 1 2.278 0.000 . 2 . . . A 73 GLU HB3 . 25287 1 851 . 1 1 73 73 GLU HG2 H 1 2.623 0.000 . 2 . . . A 73 GLU HG2 . 25287 1 852 . 1 1 73 73 GLU HG3 H 1 2.577 0.000 . 2 . . . A 73 GLU HG3 . 25287 1 853 . 1 1 73 73 GLU C C 13 179.996 0.000 . 1 . . . A 73 GLU C . 25287 1 854 . 1 1 73 73 GLU CA C 13 58.893 0.000 . 1 . . . A 73 GLU CA . 25287 1 855 . 1 1 73 73 GLU CB C 13 29.721 0.000 . 1 . . . A 73 GLU CB . 25287 1 856 . 1 1 73 73 GLU CG C 13 36.101 0.000 . 1 . . . A 73 GLU CG . 25287 1 857 . 1 1 73 73 GLU N N 15 116.378 0.000 . 1 . . . A 73 GLU N . 25287 1 858 . 1 1 74 74 LEU H H 1 7.764 0.000 . 1 . . . A 74 LEU H . 25287 1 859 . 1 1 74 74 LEU HA H 1 4.272 0.000 . 1 . . . A 74 LEU HA . 25287 1 860 . 1 1 74 74 LEU HB2 H 1 2.405 0.000 . 2 . . . A 74 LEU HB2 . 25287 1 861 . 1 1 74 74 LEU HB3 H 1 1.658 0.000 . 2 . . . A 74 LEU HB3 . 25287 1 862 . 1 1 74 74 LEU HG H 1 0.940 0.000 . 1 . . . A 74 LEU HG . 25287 1 863 . 1 1 74 74 LEU HD11 H 1 1.012 0.000 . 1 . . . A 74 LEU HD11 . 25287 1 864 . 1 1 74 74 LEU HD12 H 1 1.012 0.000 . 1 . . . A 74 LEU HD12 . 25287 1 865 . 1 1 74 74 LEU HD13 H 1 1.012 0.000 . 1 . . . A 74 LEU HD13 . 25287 1 866 . 1 1 74 74 LEU HD21 H 1 1.012 0.000 . 1 . . . A 74 LEU HD21 . 25287 1 867 . 1 1 74 74 LEU HD22 H 1 1.012 0.000 . 1 . . . A 74 LEU HD22 . 25287 1 868 . 1 1 74 74 LEU HD23 H 1 1.012 0.000 . 1 . . . A 74 LEU HD23 . 25287 1 869 . 1 1 74 74 LEU C C 13 177.033 0.000 . 1 . . . A 74 LEU C . 25287 1 870 . 1 1 74 74 LEU CA C 13 58.208 0.000 . 1 . . . A 74 LEU CA . 25287 1 871 . 1 1 74 74 LEU CB C 13 42.252 0.000 . 1 . . . A 74 LEU CB . 25287 1 872 . 1 1 74 74 LEU CG C 13 26.141 0.000 . 1 . . . A 74 LEU CG . 25287 1 873 . 1 1 74 74 LEU CD1 C 13 22.681 0.000 . 2 . . . A 74 LEU CD1 . 25287 1 874 . 1 1 74 74 LEU CD2 C 13 22.705 0.000 . 2 . . . A 74 LEU CD2 . 25287 1 875 . 1 1 74 74 LEU N N 15 120.607 0.000 . 1 . . . A 74 LEU N . 25287 1 876 . 1 1 75 75 LEU H H 1 8.725 0.000 . 1 . . . A 75 LEU H . 25287 1 877 . 1 1 75 75 LEU HA H 1 3.882 0.000 . 1 . . . A 75 LEU HA . 25287 1 878 . 1 1 75 75 LEU HB2 H 1 2.156 0.000 . 2 . . . A 75 LEU HB2 . 25287 1 879 . 1 1 75 75 LEU HB3 H 1 1.569 0.000 . 2 . . . A 75 LEU HB3 . 25287 1 880 . 1 1 75 75 LEU HG H 1 1.688 0.000 . 1 . . . A 75 LEU HG . 25287 1 881 . 1 1 75 75 LEU HD11 H 1 0.798 0.000 . 2 . . . A 75 LEU HD11 . 25287 1 882 . 1 1 75 75 LEU HD12 H 1 0.798 0.000 . 2 . . . A 75 LEU HD12 . 25287 1 883 . 1 1 75 75 LEU HD13 H 1 0.798 0.000 . 2 . . . A 75 LEU HD13 . 25287 1 884 . 1 1 75 75 LEU HD21 H 1 0.859 0.000 . 2 . . . A 75 LEU HD21 . 25287 1 885 . 1 1 75 75 LEU HD22 H 1 0.859 0.000 . 2 . . . A 75 LEU HD22 . 25287 1 886 . 1 1 75 75 LEU HD23 H 1 0.859 0.000 . 2 . . . A 75 LEU HD23 . 25287 1 887 . 1 1 75 75 LEU C C 13 178.091 0.000 . 1 . . . A 75 LEU C . 25287 1 888 . 1 1 75 75 LEU CA C 13 58.433 0.000 . 1 . . . A 75 LEU CA . 25287 1 889 . 1 1 75 75 LEU CB C 13 42.313 0.000 . 1 . . . A 75 LEU CB . 25287 1 890 . 1 1 75 75 LEU CG C 13 26.511 0.000 . 1 . . . A 75 LEU CG . 25287 1 891 . 1 1 75 75 LEU CD1 C 13 24.981 0.000 . 2 . . . A 75 LEU CD1 . 25287 1 892 . 1 1 75 75 LEU CD2 C 13 26.385 0.000 . 2 . . . A 75 LEU CD2 . 25287 1 893 . 1 1 75 75 LEU N N 15 120.986 0.000 . 1 . . . A 75 LEU N . 25287 1 894 . 1 1 76 76 ASP H H 1 8.664 0.000 . 1 . . . A 76 ASP H . 25287 1 895 . 1 1 76 76 ASP HA H 1 4.473 0.000 . 1 . . . A 76 ASP HA . 25287 1 896 . 1 1 76 76 ASP HB2 H 1 2.790 0.000 . 2 . . . A 76 ASP HB2 . 25287 1 897 . 1 1 76 76 ASP HB3 H 1 2.749 0.000 . 2 . . . A 76 ASP HB3 . 25287 1 898 . 1 1 76 76 ASP C C 13 179.996 0.000 . 1 . . . A 76 ASP C . 25287 1 899 . 1 1 76 76 ASP CA C 13 57.337 0.000 . 1 . . . A 76 ASP CA . 25287 1 900 . 1 1 76 76 ASP CB C 13 39.834 0.000 . 1 . . . A 76 ASP CB . 25287 1 901 . 1 1 76 76 ASP N N 15 117.485 0.000 . 1 . . . A 76 ASP N . 25287 1 902 . 1 1 77 77 LEU H H 1 7.977 0.000 . 1 . . . A 77 LEU H . 25287 1 903 . 1 1 77 77 LEU HA H 1 4.275 0.000 . 1 . . . A 77 LEU HA . 25287 1 904 . 1 1 77 77 LEU HB2 H 1 1.998 0.000 . 2 . . . A 77 LEU HB2 . 25287 1 905 . 1 1 77 77 LEU HB3 H 1 1.918 0.000 . 2 . . . A 77 LEU HB3 . 25287 1 906 . 1 1 77 77 LEU HG H 1 1.823 0.000 . 1 . . . A 77 LEU HG . 25287 1 907 . 1 1 77 77 LEU HD11 H 1 0.966 0.000 . 2 . . . A 77 LEU HD11 . 25287 1 908 . 1 1 77 77 LEU HD12 H 1 0.966 0.000 . 2 . . . A 77 LEU HD12 . 25287 1 909 . 1 1 77 77 LEU HD13 H 1 0.966 0.000 . 2 . . . A 77 LEU HD13 . 25287 1 910 . 1 1 77 77 LEU HD21 H 1 0.967 0.000 . 2 . . . A 77 LEU HD21 . 25287 1 911 . 1 1 77 77 LEU HD22 H 1 0.967 0.000 . 2 . . . A 77 LEU HD22 . 25287 1 912 . 1 1 77 77 LEU HD23 H 1 0.967 0.000 . 2 . . . A 77 LEU HD23 . 25287 1 913 . 1 1 77 77 LEU C C 13 179.837 0.000 . 1 . . . A 77 LEU C . 25287 1 914 . 1 1 77 77 LEU CA C 13 58.235 0.000 . 1 . . . A 77 LEU CA . 25287 1 915 . 1 1 77 77 LEU CB C 13 42.736 0.000 . 1 . . . A 77 LEU CB . 25287 1 916 . 1 1 77 77 LEU CG C 13 27.195 0.000 . 1 . . . A 77 LEU CG . 25287 1 917 . 1 1 77 77 LEU CD1 C 13 25.276 0.000 . 2 . . . A 77 LEU CD1 . 25287 1 918 . 1 1 77 77 LEU CD2 C 13 25.391 0.000 . 2 . . . A 77 LEU CD2 . 25287 1 919 . 1 1 77 77 LEU N N 15 122.846 0.000 . 1 . . . A 77 LEU N . 25287 1 920 . 1 1 78 78 ILE H H 1 8.303 0.000 . 1 . . . A 78 ILE H . 25287 1 921 . 1 1 78 78 ILE HA H 1 3.740 0.000 . 1 . . . A 78 ILE HA . 25287 1 922 . 1 1 78 78 ILE HB H 1 1.930 0.000 . 1 . . . A 78 ILE HB . 25287 1 923 . 1 1 78 78 ILE HG12 H 1 1.726 0.000 . 2 . . . A 78 ILE HG12 . 25287 1 924 . 1 1 78 78 ILE HG13 H 1 1.268 0.000 . 2 . . . A 78 ILE HG13 . 25287 1 925 . 1 1 78 78 ILE HG21 H 1 0.868 0.000 . 1 . . . A 78 ILE HG21 . 25287 1 926 . 1 1 78 78 ILE HG22 H 1 0.868 0.000 . 1 . . . A 78 ILE HG22 . 25287 1 927 . 1 1 78 78 ILE HG23 H 1 0.868 0.000 . 1 . . . A 78 ILE HG23 . 25287 1 928 . 1 1 78 78 ILE HD11 H 1 0.790 0.000 . 1 . . . A 78 ILE HD11 . 25287 1 929 . 1 1 78 78 ILE HD12 H 1 0.790 0.000 . 1 . . . A 78 ILE HD12 . 25287 1 930 . 1 1 78 78 ILE HD13 H 1 0.790 0.000 . 1 . . . A 78 ILE HD13 . 25287 1 931 . 1 1 78 78 ILE C C 13 177.681 0.000 . 1 . . . A 78 ILE C . 25287 1 932 . 1 1 78 78 ILE CA C 13 64.715 0.000 . 1 . . . A 78 ILE CA . 25287 1 933 . 1 1 78 78 ILE CB C 13 37.440 0.000 . 1 . . . A 78 ILE CB . 25287 1 934 . 1 1 78 78 ILE CG1 C 13 29.008 0.000 . 1 . . . A 78 ILE CG1 . 25287 1 935 . 1 1 78 78 ILE CG2 C 13 17.442 0.000 . 1 . . . A 78 ILE CG2 . 25287 1 936 . 1 1 78 78 ILE CD1 C 13 13.114 0.000 . 1 . . . A 78 ILE CD1 . 25287 1 937 . 1 1 78 78 ILE N N 15 119.793 0.000 . 1 . . . A 78 ILE N . 25287 1 938 . 1 1 79 79 ASN H H 1 8.873 0.000 . 1 . . . A 79 ASN H . 25287 1 939 . 1 1 79 79 ASN HA H 1 4.900 0.000 . 1 . . . A 79 ASN HA . 25287 1 940 . 1 1 79 79 ASN HB2 H 1 3.081 0.000 . 2 . . . A 79 ASN HB2 . 25287 1 941 . 1 1 79 79 ASN HB3 H 1 2.767 0.000 . 2 . . . A 79 ASN HB3 . 25287 1 942 . 1 1 79 79 ASN HD21 H 1 7.384 0.000 . 1 . . . A 79 ASN HD21 . 25287 1 943 . 1 1 79 79 ASN HD22 H 1 7.660 0.000 . 1 . . . A 79 ASN HD22 . 25287 1 944 . 1 1 79 79 ASN C C 13 179.380 0.000 . 1 . . . A 79 ASN C . 25287 1 945 . 1 1 79 79 ASN CA C 13 55.417 0.000 . 1 . . . A 79 ASN CA . 25287 1 946 . 1 1 79 79 ASN CB C 13 37.201 0.000 . 1 . . . A 79 ASN CB . 25287 1 947 . 1 1 79 79 ASN N N 15 117.81 0.000 . 1 . . . A 79 ASN N . 25287 1 948 . 1 1 79 79 ASN ND2 N 15 107.820 0.000 . 1 . . . A 79 ASN ND2 . 25287 1 949 . 1 1 80 80 GLY H H 1 8.383 0.000 . 1 . . . A 80 GLY H . 25287 1 950 . 1 1 80 80 GLY HA2 H 1 4.022 0.000 . 1 . . . A 80 GLY HA2 . 25287 1 951 . 1 1 80 80 GLY HA3 H 1 4.022 0.000 . 1 . . . A 80 GLY HA3 . 25287 1 952 . 1 1 80 80 GLY C C 13 175.704 0.000 . 1 . . . A 80 GLY C . 25287 1 953 . 1 1 80 80 GLY CA C 13 47.052 0.000 . 1 . . . A 80 GLY CA . 25287 1 954 . 1 1 80 80 GLY N N 15 109.976 0.000 . 1 . . . A 80 GLY N . 25287 1 955 . 1 1 81 81 ALA H H 1 7.620 0.000 . 1 . . . A 81 ALA H . 25287 1 956 . 1 1 81 81 ALA HA H 1 4.452 0.000 . 1 . . . A 81 ALA HA . 25287 1 957 . 1 1 81 81 ALA HB1 H 1 1.629 0.000 . 1 . . . A 81 ALA HB1 . 25287 1 958 . 1 1 81 81 ALA HB2 H 1 1.629 0.000 . 1 . . . A 81 ALA HB2 . 25287 1 959 . 1 1 81 81 ALA HB3 H 1 1.629 0.000 . 1 . . . A 81 ALA HB3 . 25287 1 960 . 1 1 81 81 ALA C C 13 180.467 0.000 . 1 . . . A 81 ALA C . 25287 1 961 . 1 1 81 81 ALA CA C 13 54.255 0.000 . 1 . . . A 81 ALA CA . 25287 1 962 . 1 1 81 81 ALA CB C 13 18.615 0.000 . 1 . . . A 81 ALA CB . 25287 1 963 . 1 1 81 81 ALA N N 15 124.020 0.000 . 1 . . . A 81 ALA N . 25287 1 964 . 1 1 82 82 LEU H H 1 8.273 0.000 . 1 . . . A 82 LEU H . 25287 1 965 . 1 1 82 82 LEU HA H 1 4.223 0.000 . 1 . . . A 82 LEU HA . 25287 1 966 . 1 1 82 82 LEU HB2 H 1 2.001 0.000 . 2 . . . A 82 LEU HB2 . 25287 1 967 . 1 1 82 82 LEU HB3 H 1 1.559 0.000 . 2 . . . A 82 LEU HB3 . 25287 1 968 . 1 1 82 82 LEU HG H 1 1.852 0.000 . 1 . . . A 82 LEU HG . 25287 1 969 . 1 1 82 82 LEU HD11 H 1 0.971 0.000 . 2 . . . A 82 LEU HD11 . 25287 1 970 . 1 1 82 82 LEU HD12 H 1 0.971 0.000 . 2 . . . A 82 LEU HD12 . 25287 1 971 . 1 1 82 82 LEU HD13 H 1 0.971 0.000 . 2 . . . A 82 LEU HD13 . 25287 1 972 . 1 1 82 82 LEU HD21 H 1 0.983 0.000 . 2 . . . A 82 LEU HD21 . 25287 1 973 . 1 1 82 82 LEU HD22 H 1 0.983 0.000 . 2 . . . A 82 LEU HD22 . 25287 1 974 . 1 1 82 82 LEU HD23 H 1 0.983 0.000 . 2 . . . A 82 LEU HD23 . 25287 1 975 . 1 1 82 82 LEU C C 13 178.768 0.000 . 1 . . . A 82 LEU C . 25287 1 976 . 1 1 82 82 LEU CA C 13 56.948 0.000 . 1 . . . A 82 LEU CA . 25287 1 977 . 1 1 82 82 LEU CB C 13 42.595 0.000 . 1 . . . A 82 LEU CB . 25287 1 978 . 1 1 82 82 LEU CG C 13 27.165 0.000 . 1 . . . A 82 LEU CG . 25287 1 979 . 1 1 82 82 LEU CD1 C 13 23.632 0.000 . 2 . . . A 82 LEU CD1 . 25287 1 980 . 1 1 82 82 LEU CD2 C 13 26.081 0.000 . 2 . . . A 82 LEU CD2 . 25287 1 981 . 1 1 82 82 LEU N N 15 119.821 0.000 . 1 . . . A 82 LEU N . 25287 1 982 . 1 1 83 83 ALA H H 1 7.964 0.000 . 1 . . . A 83 ALA H . 25287 1 983 . 1 1 83 83 ALA HA H 1 4.283 0.000 . 1 . . . A 83 ALA HA . 25287 1 984 . 1 1 83 83 ALA HB1 H 1 1.600 0.000 . 1 . . . A 83 ALA HB1 . 25287 1 985 . 1 1 83 83 ALA HB2 H 1 1.600 0.000 . 1 . . . A 83 ALA HB2 . 25287 1 986 . 1 1 83 83 ALA HB3 H 1 1.600 0.000 . 1 . . . A 83 ALA HB3 . 25287 1 987 . 1 1 83 83 ALA C C 13 178.632 0.000 . 1 . . . A 83 ALA C . 25287 1 988 . 1 1 83 83 ALA CA C 13 53.920 0.000 . 1 . . . A 83 ALA CA . 25287 1 989 . 1 1 83 83 ALA CB C 13 18.994 0.000 . 1 . . . A 83 ALA CB . 25287 1 990 . 1 1 83 83 ALA N N 15 121.346 0.000 . 1 . . . A 83 ALA N . 25287 1 991 . 1 1 84 84 GLU H H 1 7.761 0.000 . 1 . . . A 84 GLU H . 25287 1 992 . 1 1 84 84 GLU HA H 1 4.382 0.000 . 1 . . . A 84 GLU HA . 25287 1 993 . 1 1 84 84 GLU HB2 H 1 2.267 0.000 . 2 . . . A 84 GLU HB2 . 25287 1 994 . 1 1 84 84 GLU HB3 H 1 2.131 0.000 . 2 . . . A 84 GLU HB3 . 25287 1 995 . 1 1 84 84 GLU HG2 H 1 2.470 0.000 . 2 . . . A 84 GLU HG2 . 25287 1 996 . 1 1 84 84 GLU HG3 H 1 2.541 0.000 . 2 . . . A 84 GLU HG3 . 25287 1 997 . 1 1 84 84 GLU C C 13 176.261 0.000 . 1 . . . A 84 GLU C . 25287 1 998 . 1 1 84 84 GLU CA C 13 56.611 0.000 . 1 . . . A 84 GLU CA . 25287 1 999 . 1 1 84 84 GLU CB C 13 29.936 0.000 . 1 . . . A 84 GLU CB . 25287 1 1000 . 1 1 84 84 GLU CG C 13 35.575 0.000 . 1 . . . A 84 GLU CG . 25287 1 1001 . 1 1 84 84 GLU N N 15 117.086 0.000 . 1 . . . A 84 GLU N . 25287 1 1002 . 1 1 85 85 ALA H H 1 7.840 0.000 . 1 . . . A 85 ALA H . 25287 1 1003 . 1 1 85 85 ALA HA H 1 4.489 0.000 . 1 . . . A 85 ALA HA . 25287 1 1004 . 1 1 85 85 ALA HB1 H 1 1.566 0.000 . 1 . . . A 85 ALA HB1 . 25287 1 1005 . 1 1 85 85 ALA HB2 H 1 1.566 0.000 . 1 . . . A 85 ALA HB2 . 25287 1 1006 . 1 1 85 85 ALA HB3 H 1 1.566 0.000 . 1 . . . A 85 ALA HB3 . 25287 1 1007 . 1 1 85 85 ALA C C 13 176.530 0.000 . 1 . . . A 85 ALA C . 25287 1 1008 . 1 1 85 85 ALA CA C 13 52.626 0.000 . 1 . . . A 85 ALA CA . 25287 1 1009 . 1 1 85 85 ALA CB C 13 19.492 0.000 . 1 . . . A 85 ALA CB . 25287 1 1010 . 1 1 85 85 ALA N N 15 124.161 0.000 . 1 . . . A 85 ALA N . 25287 1 1011 . 1 1 86 86 ALA H H 1 7.968 0.000 . 1 . . . A 86 ALA H . 25287 1 1012 . 1 1 86 86 ALA HA H 1 4.224 0.000 . 1 . . . A 86 ALA HA . 25287 1 1013 . 1 1 86 86 ALA CA C 13 54.149 0.000 . 1 . . . A 86 ALA CA . 25287 1 1014 . 1 1 86 86 ALA CB C 13 20.340 0.000 . 1 . . . A 86 ALA CB . 25287 1 1015 . 1 1 86 86 ALA N N 15 129.126 0.000 . 1 . . . A 86 ALA N . 25287 1 1016 . 2 2 1 1 SXR H10 H 1 7.287 0.000 . 2 . . . A 101 SXR H10 . 25287 1 1017 . 2 2 1 1 SXR H11 H 1 7.234 0.000 . 2 . . . A 101 SXR H11 . 25287 1 1018 . 2 2 1 1 SXR H1A H 1 2.816 0.000 . 2 . . . A 101 SXR H1A . 25287 1 1019 . 2 2 1 1 SXR H1B H 1 2.816 0.000 . 2 . . . A 101 SXR H1B . 25287 1 1020 . 2 2 1 1 SXR H28A H 1 3.895 0.000 . 2 . . . A 101 SXR H28A . 25287 1 1021 . 2 2 1 1 SXR H28B H 1 3.906 0.000 . 2 . . . A 101 SXR H28B . 25287 1 1022 . 2 2 1 1 SXR H2A H 1 2.928 0.000 . 2 . . . A 101 SXR H2A . 25287 1 1023 . 2 2 1 1 SXR H2B H 1 2.928 0.000 . 2 . . . A 101 SXR H2B . 25287 1 1024 . 2 2 1 1 SXR H30A H 1 0.951 0.000 . 2 . . . A 101 SXR H30A . 25287 1 1025 . 2 2 1 1 SXR H30B H 1 0.951 0.000 . 2 . . . A 101 SXR H30B . 25287 1 1026 . 2 2 1 1 SXR H30C H 1 0.951 0.000 . 2 . . . A 101 SXR H30C . 25287 1 1027 . 2 2 1 1 SXR H31A H 1 1.062 0.000 . 2 . . . A 101 SXR H31A . 25287 1 1028 . 2 2 1 1 SXR H31B H 1 1.062 0.000 . 2 . . . A 101 SXR H31B . 25287 1 1029 . 2 2 1 1 SXR H31C H 1 1.062 0.000 . 2 . . . A 101 SXR H31C . 25287 1 1030 . 2 2 1 1 SXR H32A H 1 4.128 0.000 . 2 . . . A 101 SXR H32A . 25287 1 1031 . 2 2 1 1 SXR H36 H 1 8.088 0.000 . 1 . . . A 101 SXR H36 . 25287 1 1032 . 2 2 1 1 SXR H37A H 1 3.605 0.000 . 2 . . . A 101 SXR H37A . 25287 1 1033 . 2 2 1 1 SXR H37B H 1 3.605 0.000 . 2 . . . A 101 SXR H37B . 25287 1 1034 . 2 2 1 1 SXR H38A H 1 2.582 0.000 . 2 . . . A 101 SXR H38A . 25287 1 1035 . 2 2 1 1 SXR H38B H 1 2.582 0.000 . 2 . . . A 101 SXR H38B . 25287 1 1036 . 2 2 1 1 SXR H41 H 1 8.221 0.000 . 1 . . . A 101 SXR H41 . 25287 1 1037 . 2 2 1 1 SXR H42A H 1 3.428 0.000 . 2 . . . A 101 SXR H42A . 25287 1 1038 . 2 2 1 1 SXR H42B H 1 3.427 0.000 . 2 . . . A 101 SXR H42B . 25287 1 1039 . 2 2 1 1 SXR H43A H 1 2.689 0.000 . 2 . . . A 101 SXR H43A . 25287 1 1040 . 2 2 1 1 SXR H43B H 1 2.689 0.000 . 2 . . . A 101 SXR H43B . 25287 1 1041 . 2 2 1 1 SXR H4A H 1 2.786 0.000 . 2 . . . A 101 SXR H4A . 25287 1 1042 . 2 2 1 1 SXR H4B H 1 2.786 0.000 . 2 . . . A 101 SXR H4B . 25287 1 1043 . 2 2 1 1 SXR H5A H 1 2.898 0.000 . 2 . . . A 101 SXR H5A . 25287 1 1044 . 2 2 1 1 SXR H5B H 1 2.898 0.000 . 2 . . . A 101 SXR H5B . 25287 1 1045 . 2 2 1 1 SXR H7A H 1 7.235 0.000 . 2 . . . A 101 SXR H7A . 25287 1 1046 . 2 2 1 1 SXR H8A H 1 7.287 0.000 . 2 . . . A 101 SXR H8A . 25287 1 1047 . 2 2 1 1 SXR H9A H 1 7.181 0.000 . 2 . . . A 101 SXR H9A . 25287 1 stop_ save_