data_16202 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16202 _Entry.Title ; NMR Solution Structures of 3-oxo-butyl-ACP, an intermediate mimic from the actinorhodin polyketide synthase in Streptomyces coelicolor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-08 _Entry.Accession_date 2009-03-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Matthew Crump . P. . 16202 2 Simon Evans . E. . 16202 3 Christopher Williams . . . 16202 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' . 16202 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACP . 16202 Actinorhodin . 16202 Coelicolor . 16202 diketide . 16202 'polyketide mimic' . 16202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 355 16202 '15N chemical shifts' 92 16202 '1H chemical shifts' 603 16202 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 4 . . 2012-10-05 2009-03-08 update BMRB 'update the assembly, add ligand, etc.' 16202 3 . . 2010-05-27 2009-03-08 update BMRB 'edit entity/assembly name' 16202 2 . . 2009-05-27 2009-03-08 update BMRB 'complete entry citation' 16202 1 . . 2009-04-22 2009-03-08 original author 'original release' 16202 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15658 '1H, 13C and 15N NMR assignments for holo ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 15659 '1H, 13C and 15N NMR assignments for apo ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16196 '1H, 13C and 15N NMR assignments for acetyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16197 '1H, 13C and 15N NMR assignments for malonyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16199 '1H, 13C and 15N NMR assignments for butyryl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16200 '1H, 13C and 15N NMR assignments for hexanoyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16201 '1H, 13C and 15N NMR assignments for octanoyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 BMRB 16203 'Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)' 16202 PDB 2k0x 'NMR Solutions structure of holo ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2k0y 'NMR Solutions structure of apo ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2kg6 'NMR Solutions structure of acetyl ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2kg8 'NMR Solutions structure of malonyl ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2kg9 'NMR Solutions structure of butyryl ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2kga 'NMR Solutions structure of hexanoyl ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2kgc 'NMR Solutions structure of octanoyl ACP from the actinorhodin pathway of Streptomyces coelicolor' 16202 PDB 2KGD 'BMRB Entry Tracking System' 16202 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16202 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19361520 _Citation.Full_citation . _Citation.Title 'Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 389 _Citation.Journal_issue 3 _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 511 _Citation.Page_last 528 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Simon Evans . E. . 16202 1 2 Christopher Williams . . . 16202 1 3 Christopher Arthur . J. . 16202 1 4 Eliza Ploskon . . . 16202 1 5 Pakorn Wattana-Amorn . . . 16202 1 6 Russell Cox . J. . 16202 1 7 John Crosby . . . 16202 1 8 Christine Willis . L. . 16202 1 9 Thomas Simpson . J. . 16202 1 10 Matthew Crump . P. . 16202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16202 _Assembly.ID 1 _Assembly.Name 3-oxo-butyl-ACP _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 3-oxo-butyl-ACP 1 $entity A . yes native no no . . . 16202 1 2 SXV 2 $entity_SXV A . yes native no no . . . 16202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16202 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 3-oxo-butyl-ACP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _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, SXV is 4'-phosphopantetheine_derivatised_with_a_3-oxo-butyl_group' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15658 . act_holo-acp . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 2 no BMRB 15659 . act_ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 3 no BMRB 16196 . "acetyl Actinorhodin Acyl Carrier" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 4 no BMRB 16197 . "malonyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 5 no BMRB 16199 . butyryl-ACP . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 6 no BMRB 16200 . "hexanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 7 no BMRB 16201 . "octanoyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 8 no BMRB 16203 . "3,5-dioxohexyl ACP" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 9 no BMRB 25284 . entity . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 10 no BMRB 25287 . entity . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 11 no PDB 1AF8 . "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, 24 Structures" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 12 no PDB 2AF8 . "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, Minimized Average Structure" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 13 no PDB 2K0X . "The Actinorhodin Holo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 14 no PDB 2K0Y . "The Actinorhodin Apo Acyl Carrier Protein From S. Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 15 no PDB 2KG6 . "Solution Structure Of The Acetyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 16 no PDB 2KG8 . "Nmr Solution Structures Of Malonyl Acp From The Actinorhodin Polyketide Synthase In Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 17 no PDB 2KG9 . "Nmr Solution Structures Of Butyryl-Acp (A Non-Polar, Non Pathway Intermediate) From The Actinorhodin Polyketide Synthase In Str" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 18 no PDB 2KGA . "Nmr Solution Structures Of Hexanoyl Acp (A Non Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 19 no PDB 2KGC . "Nmr Solution Structures Of Octanoyl Acp (A Non-Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 20 no PDB 2KGD . "Nmr Solution Structures Of 3-Oxo-Butyl-Acp, An Intermediate Mimic From The Actinorhodin Polyketide Synthase In Streptomyces Coe" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 21 no PDB 2KGE . "Nmr Solution Structures Of 3,5-Dioxohexyl Acp (A Triketide Mimic) From The Actinorhodin Polyketide Synthase In Streptomyces Coe" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 22 no PDB 2MVU . "Solution Structure Of The 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 23 no PDB 2MVV . "Solution Structure Of The 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" . . . . . 100.00 86 100.00 100.00 1.20e-49 . . . . 16202 1 24 no EMBL CAA45045 . "Acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 25 no EMBL CAC44202 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 26 no GB AIJ13577 . "actinorhodin polyketide synthase ACP [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 27 no GB EFD66960 . "acyl carrier protein [Streptomyces lividans TK24]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 28 no GB EOY50075 . "Acyl carrier protein [Streptomyces lividans 1326]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 29 no GB KKD13304 . "actinorhodin polyketide synthase acyl carrier protein [Streptomyces sp. WM6391]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 30 no REF NP_629239 . "actinorhodin polyketide synthase ACP [Streptomyces coelicolor A3(2)]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 31 no REF WP_003973889 . "MULTISPECIES: actinorhodin polyketide synthase [Streptomyces]" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 1 32 no SP Q02054 . "RecName: Full=Actinorhodin polyketide synthase acyl carrier protein; Short=ACP; AltName: Full=actI ORF3" . . . . . 100.00 86 98.84 98.84 4.90e-49 . . . . 16202 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 . 16202 1 2 . ALA . 16202 1 3 . THR . 16202 1 4 . LEU . 16202 1 5 . LEU . 16202 1 6 . THR . 16202 1 7 . THR . 16202 1 8 . ASP . 16202 1 9 . ASP . 16202 1 10 . LEU . 16202 1 11 . ARG . 16202 1 12 . ARG . 16202 1 13 . ALA . 16202 1 14 . LEU . 16202 1 15 . VAL . 16202 1 16 . GLU . 16202 1 17 . SER . 16202 1 18 . ALA . 16202 1 19 . GLY . 16202 1 20 . GLU . 16202 1 21 . THR . 16202 1 22 . ASP . 16202 1 23 . GLY . 16202 1 24 . THR . 16202 1 25 . ASP . 16202 1 26 . LEU . 16202 1 27 . SER . 16202 1 28 . GLY . 16202 1 29 . ASP . 16202 1 30 . PHE . 16202 1 31 . LEU . 16202 1 32 . ASP . 16202 1 33 . LEU . 16202 1 34 . ARG . 16202 1 35 . PHE . 16202 1 36 . GLU . 16202 1 37 . ASP . 16202 1 38 . ILE . 16202 1 39 . GLY . 16202 1 40 . TYR . 16202 1 41 . ASP . 16202 1 42 . SER . 16202 1 43 . LEU . 16202 1 44 . ALA . 16202 1 45 . LEU . 16202 1 46 . MET . 16202 1 47 . GLU . 16202 1 48 . THR . 16202 1 49 . ALA . 16202 1 50 . ALA . 16202 1 51 . ARG . 16202 1 52 . LEU . 16202 1 53 . GLU . 16202 1 54 . SER . 16202 1 55 . ARG . 16202 1 56 . TYR . 16202 1 57 . GLY . 16202 1 58 . VAL . 16202 1 59 . SER . 16202 1 60 . ILE . 16202 1 61 . PRO . 16202 1 62 . ASP . 16202 1 63 . ASP . 16202 1 64 . VAL . 16202 1 65 . ALA . 16202 1 66 . GLY . 16202 1 67 . ARG . 16202 1 68 . VAL . 16202 1 69 . ASP . 16202 1 70 . THR . 16202 1 71 . PRO . 16202 1 72 . ARG . 16202 1 73 . GLU . 16202 1 74 . LEU . 16202 1 75 . LEU . 16202 1 76 . ASP . 16202 1 77 . LEU . 16202 1 78 . ILE . 16202 1 79 . ASN . 16202 1 80 . GLY . 16202 1 81 . ALA . 16202 1 82 . LEU . 16202 1 83 . ALA . 16202 1 84 . GLU . 16202 1 85 . ALA . 16202 1 86 . ALA . 16202 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 16202 1 . ALA 2 2 16202 1 . THR 3 3 16202 1 . LEU 4 4 16202 1 . LEU 5 5 16202 1 . THR 6 6 16202 1 . THR 7 7 16202 1 . ASP 8 8 16202 1 . ASP 9 9 16202 1 . LEU 10 10 16202 1 . ARG 11 11 16202 1 . ARG 12 12 16202 1 . ALA 13 13 16202 1 . LEU 14 14 16202 1 . VAL 15 15 16202 1 . GLU 16 16 16202 1 . SER 17 17 16202 1 . ALA 18 18 16202 1 . GLY 19 19 16202 1 . GLU 20 20 16202 1 . THR 21 21 16202 1 . ASP 22 22 16202 1 . GLY 23 23 16202 1 . THR 24 24 16202 1 . ASP 25 25 16202 1 . LEU 26 26 16202 1 . SER 27 27 16202 1 . GLY 28 28 16202 1 . ASP 29 29 16202 1 . PHE 30 30 16202 1 . LEU 31 31 16202 1 . ASP 32 32 16202 1 . LEU 33 33 16202 1 . ARG 34 34 16202 1 . PHE 35 35 16202 1 . GLU 36 36 16202 1 . ASP 37 37 16202 1 . ILE 38 38 16202 1 . GLY 39 39 16202 1 . TYR 40 40 16202 1 . ASP 41 41 16202 1 . SER 42 42 16202 1 . LEU 43 43 16202 1 . ALA 44 44 16202 1 . LEU 45 45 16202 1 . MET 46 46 16202 1 . GLU 47 47 16202 1 . THR 48 48 16202 1 . ALA 49 49 16202 1 . ALA 50 50 16202 1 . ARG 51 51 16202 1 . LEU 52 52 16202 1 . GLU 53 53 16202 1 . SER 54 54 16202 1 . ARG 55 55 16202 1 . TYR 56 56 16202 1 . GLY 57 57 16202 1 . VAL 58 58 16202 1 . SER 59 59 16202 1 . ILE 60 60 16202 1 . PRO 61 61 16202 1 . ASP 62 62 16202 1 . ASP 63 63 16202 1 . VAL 64 64 16202 1 . ALA 65 65 16202 1 . GLY 66 66 16202 1 . ARG 67 67 16202 1 . VAL 68 68 16202 1 . ASP 69 69 16202 1 . THR 70 70 16202 1 . PRO 71 71 16202 1 . ARG 72 72 16202 1 . GLU 73 73 16202 1 . LEU 74 74 16202 1 . LEU 75 75 16202 1 . ASP 76 76 16202 1 . LEU 77 77 16202 1 . ILE 78 78 16202 1 . ASN 79 79 16202 1 . GLY 80 80 16202 1 . ALA 81 81 16202 1 . LEU 82 82 16202 1 . ALA 83 83 16202 1 . GLU 84 84 16202 1 . ALA 85 85 16202 1 . ALA 86 86 16202 1 stop_ save_ save_entity_SXV _Entity.Sf_category entity _Entity.Sf_framecode entity_SXV _Entity.Entry_ID 16202 _Entity.ID 2 _Entity.BMRB_code SXV _Entity.Name N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide _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 SXV _Entity.Nonpolymer_comp_label $chem_comp_SXV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 428.438 _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)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide BMRB 16202 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)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide BMRB 16202 2 SXV 'Three letter code' 16202 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 SXV $chem_comp_SXV 16202 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 SXV C1 16202 2 2 1 SXV C2 16202 2 3 1 SXV C28 16202 2 4 1 SXV C29 16202 2 5 1 SXV C3 16202 2 6 1 SXV C30 16202 2 7 1 SXV C31 16202 2 8 1 SXV C32 16202 2 9 1 SXV C34 16202 2 10 1 SXV C37 16202 2 11 1 SXV C38 16202 2 12 1 SXV C39 16202 2 13 1 SXV C4 16202 2 14 1 SXV C42 16202 2 15 1 SXV C43 16202 2 16 1 SXV H1 16202 2 17 1 SXV H1A 16202 2 18 1 SXV H2 16202 2 19 1 SXV H28 16202 2 20 1 SXV H28A 16202 2 21 1 SXV H2A 16202 2 22 1 SXV H30 16202 2 23 1 SXV H30A 16202 2 24 1 SXV H30B 16202 2 25 1 SXV H31 16202 2 26 1 SXV H31A 16202 2 27 1 SXV H31B 16202 2 28 1 SXV H32 16202 2 29 1 SXV H37 16202 2 30 1 SXV H37A 16202 2 31 1 SXV H38 16202 2 32 1 SXV H38A 16202 2 33 1 SXV H4 16202 2 34 1 SXV H42 16202 2 35 1 SXV H42A 16202 2 36 1 SXV H43 16202 2 37 1 SXV H43A 16202 2 38 1 SXV H4A 16202 2 39 1 SXV H4B 16202 2 40 1 SXV HN36 16202 2 41 1 SXV HN41 16202 2 42 1 SXV HO23 16202 2 43 1 SXV HO26 16202 2 44 1 SXV HO33 16202 2 45 1 SXV N36 16202 2 46 1 SXV N41 16202 2 47 1 SXV O23 16202 2 48 1 SXV O25 16202 2 49 1 SXV O26 16202 2 50 1 SXV O27 16202 2 51 1 SXV O3 16202 2 52 1 SXV O33 16202 2 53 1 SXV O35 16202 2 54 1 SXV O40 16202 2 55 1 SXV P24 16202 2 56 1 SXV S1 16202 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 16202 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 1902 organism . 'Streptomyces coelicolor' 'Streptomyces coelicolor' . . Bacteria . Streptomyces coelicolor A3(2) . . . . . . . . . . . . . . . actI . 'The ACP is coded by ORF3 of the actI gene.' . . 16202 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 16202 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . peT11c . . . ; This sequence contains a C17S mutation to prevent dimerisation of the ACP under NMR conditions. Actinorhodin acyl carrier protein (act ACP) from S. coelicolor was heterologously overexpressed in its apo form in E. coli BL21 (DE3) cells. These cells contained the plasmid pET11c C17S act ACP (courtesy of Dr. Tom Nicholson). This IPTG inducible vector is both easier to use and more reliable than the heat inducible pT7-7 version originally constructed. ; . . 16202 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SXV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SXV _Chem_comp.Entry_ID 16202 _Chem_comp.ID SXV _Chem_comp.Provenance PDB _Chem_comp.Name N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SXV _Chem_comp.PDB_code SXV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SXV _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/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 no _Chem_comp.Formula 'C15 H29 N2 O8 P S' _Chem_comp.Formula_weight 428.438 _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 2KGD _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(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16202 SXV CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16202 SXV CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 16202 SXV CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O SMILES CACTVS 3.341 16202 SXV InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1 InChI InChI 1.03 16202 SXV JWPNZQXQFVWDIM-CYBMUJFWSA-N InChIKey InChI 1.03 16202 SXV O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 16202 SXV 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 '[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16202 SXV N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 16202 SXV 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 O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . -6.678 . 9.848 . 0.468 . -4.830 2.812 1.130 1 . 16202 SXV P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . -6.738 . 11.041 . 1.430 . -5.989 2.438 0.289 2 . 16202 SXV O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . -7.591 . 12.134 . 0.743 . -7.245 2.084 1.232 3 . 16202 SXV O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . -7.208 . 10.491 . 2.802 . -6.371 3.669 -0.675 4 . 16202 SXV O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . -5.282 . 11.518 . 1.528 . -5.611 1.153 -0.605 5 . 16202 SXV C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -4.989 . 12.723 . 2.294 . -5.126 -0.069 -0.046 6 . 16202 SXV C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -3.513 . 13.105 . 2.151 . -4.867 -1.076 -1.168 7 . 16202 SXV C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -2.701 . 11.999 . 2.807 . -6.169 -1.343 -1.925 8 . 16202 SXV C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . -3.138 . 13.226 . 0.662 . -3.824 -0.508 -2.133 9 . 16202 SXV C32 C32 C32 C32 . C . . S 0 . . . 1 no no . . . . -3.262 . 14.483 . 2.884 . -4.348 -2.385 -0.569 10 . 16202 SXV O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . -4.261 . 15.465 . 2.493 . -5.371 -2.981 0.230 11 . 16202 SXV C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . -1.890 . 15.064 . 2.557 . -3.141 -2.102 0.288 12 . 16202 SXV O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . -0.829 . 14.459 . 2.745 . -3.225 -2.173 1.496 13 . 16202 SXV N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . -1.959 . 16.263 . 2.078 . -1.969 -1.769 -0.288 14 . 16202 SXV C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . -0.832 . 17.085 . 1.669 . -0.769 -1.603 0.537 15 . 16202 SXV C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -1.219 . 18.020 . 0.531 . 0.415 -1.228 -0.356 16 . 16202 SXV C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -2.315 . 19.007 . 0.911 . 1.650 -1.058 0.492 17 . 16202 SXV O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . -2.535 . 19.328 . 2.096 . 1.588 -1.221 1.692 18 . 16202 SXV N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . -2.990 . 19.474 . -0.113 . 2.822 -0.725 -0.084 19 . 16202 SXV C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -4.083 . 20.423 . -0.041 . 4.022 -0.560 0.741 20 . 16202 SXV C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -5.133 . 20.111 . -1.087 . 5.206 -0.185 -0.152 21 . 16202 SXV S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -6.356 . 21.401 . -1.324 . 6.692 0.020 0.868 22 . 16202 SXV C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -7.365 . 20.610 . -2.596 . 7.966 0.455 -0.347 23 . 16202 SXV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -8.509 . 21.465 . -3.079 . 9.302 0.664 0.367 24 . 16202 SXV C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -9.311 . 20.786 . -4.174 . 10.361 1.026 -0.643 25 . 16202 SXV O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -9.296 . 21.228 . -5.342 . 10.075 1.107 -1.814 26 . 16202 SXV C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -10.126 . 19.560 . -3.810 . 11.775 1.285 -0.193 27 . 16202 SXV H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -5.613 . 13.548 . 1.920 . -4.198 0.121 0.493 28 . 16202 SXV H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . -5.206 . 12.532 . 3.355 . -5.869 -0.474 0.641 29 . 16202 SXV H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -3.265 . 11.584 . 3.656 . -6.566 -0.402 -2.307 30 . 16202 SXV H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . -1.746 . 12.409 . 3.166 . -5.974 -2.020 -2.757 31 . 16202 SXV H30B H30B H30B H30B . H . . N 0 . . . 0 no no . . . . -2.505 . 11.203 . 2.074 . -6.895 -1.796 -1.250 32 . 16202 SXV H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -2.529 . 12.359 . 0.366 . -2.941 -0.199 -1.572 33 . 16202 SXV H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . -2.563 . 14.150 . 0.503 . -3.545 -1.272 -2.858 34 . 16202 SXV H31B H31B H31B H31B . H . . N 0 . . . 0 no no . . . . -4.054 . 13.255 . 0.054 . -4.242 0.353 -2.654 35 . 16202 SXV H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -3.323 . 14.273 . 3.962 . -4.070 -3.067 -1.373 36 . 16202 SXV HO33 HO33 HO33 HO33 . H . . N 0 . . . 0 no no . . . . -4.805 . 15.679 . 3.242 . -5.667 -2.429 0.966 37 . 16202 SXV HN36 HN36 HN36 HN36 . H . . N 0 . . . 0 no no . . . . -2.871 . 16.661 . 1.980 . -1.919 -1.639 -1.248 38 . 16202 SXV H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -0.025 . 16.424 . 1.320 . -0.937 -0.813 1.268 39 . 16202 SXV H37A H37A H37A H37A . H . . N 0 . . . 0 no no . . . . -0.499 . 17.687 . 2.528 . -0.552 -2.538 1.054 40 . 16202 SXV H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -1.607 . 17.397 . -0.289 . 0.583 -2.019 -1.088 41 . 16202 SXV H38A H38A H38A H38A . H . . N 0 . . . 0 no no . . . . -0.327 . 18.592 . 0.237 . 0.199 -0.294 -0.874 42 . 16202 SXV HN41 HN41 HN41 HN41 . H . . N 0 . . . 0 no no . . . . -2.728 . 19.147 . -1.021 . 2.871 -0.595 -1.044 43 . 16202 SXV H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -3.688 . 21.433 . -0.226 . 3.854 0.230 1.472 44 . 16202 SXV H42A H42A H42A H42A . H . . N 0 . . . 0 no no . . . . -4.542 . 20.367 . 0.957 . 4.238 -1.494 1.258 45 . 16202 SXV H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -5.677 . 19.223 . -0.732 . 5.374 -0.975 -0.884 46 . 16202 SXV H43A H43A H43A H43A . H . . N 0 . . . 0 no no . . . . -4.617 . 19.957 . -2.046 . 4.990 0.749 -0.670 47 . 16202 SXV H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.803 . 19.706 . -2.147 . 8.065 -0.352 -1.074 48 . 16202 SXV H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -6.717 . 20.388 . -3.457 . 7.680 1.373 -0.860 49 . 16202 SXV H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.178 . 21.667 . -2.229 . 9.203 1.470 1.094 50 . 16202 SXV H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -8.087 . 22.392 . -3.494 . 9.588 -0.254 0.880 51 . 16202 SXV H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -11.080 . 19.874 . -3.363 . 11.840 1.166 0.889 52 . 16202 SXV H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . -10.323 . 18.968 . -4.716 . 12.447 0.577 -0.678 53 . 16202 SXV H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . -9.565 . 18.949 . -3.088 . 12.062 2.301 -0.464 54 . 16202 SXV HO26 HO26 HO26 HO26 . H . . N 0 . . . 0 no no . . . . -7.766 . 12.835 . 1.360 . -8.042 1.829 0.747 55 . 16202 SXV HO23 HO23 HO23 HO23 . H . . N 0 . . . 0 no no . . . . -7.304 . 9.547 . 2.749 . -6.611 4.478 -0.203 56 . 16202 SXV 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 . DOUB O25 P24 no N 1 . 16202 SXV 2 . SING O26 P24 no N 2 . 16202 SXV 3 . SING P24 O27 no N 3 . 16202 SXV 4 . SING P24 O23 no N 4 . 16202 SXV 5 . SING O26 HO26 no N 5 . 16202 SXV 6 . SING O23 HO23 no N 6 . 16202 SXV 7 . SING O27 C28 no N 7 . 16202 SXV 8 . SING H28 C28 no N 8 . 16202 SXV 9 . SING C29 C28 no N 9 . 16202 SXV 10 . SING C28 H28A no N 10 . 16202 SXV 11 . SING C31 C29 no N 11 . 16202 SXV 12 . SING C29 C30 no N 12 . 16202 SXV 13 . SING C29 C32 no N 13 . 16202 SXV 14 . SING H30B C30 no N 14 . 16202 SXV 15 . SING H30A C30 no N 15 . 16202 SXV 16 . SING C30 H30 no N 16 . 16202 SXV 17 . SING H31B C31 no N 17 . 16202 SXV 18 . SING H31A C31 no N 18 . 16202 SXV 19 . SING H31 C31 no N 19 . 16202 SXV 20 . SING O33 C32 no N 20 . 16202 SXV 21 . SING C34 C32 no N 21 . 16202 SXV 22 . SING C32 H32 no N 22 . 16202 SXV 23 . SING O33 HO33 no N 23 . 16202 SXV 24 . SING N36 C34 no N 24 . 16202 SXV 25 . DOUB C34 O35 no N 25 . 16202 SXV 26 . SING C37 N36 no N 26 . 16202 SXV 27 . SING HN36 N36 no N 27 . 16202 SXV 28 . SING C38 C37 no N 28 . 16202 SXV 29 . SING H37A C37 no N 29 . 16202 SXV 30 . SING C37 H37 no N 30 . 16202 SXV 31 . SING H38A C38 no N 31 . 16202 SXV 32 . SING H38 C38 no N 32 . 16202 SXV 33 . SING C38 C39 no N 33 . 16202 SXV 34 . SING N41 C39 no N 34 . 16202 SXV 35 . DOUB C39 O40 no N 35 . 16202 SXV 36 . SING HN41 N41 no N 36 . 16202 SXV 37 . SING N41 C42 no N 37 . 16202 SXV 38 . SING C43 C42 no N 38 . 16202 SXV 39 . SING H42A C42 no N 39 . 16202 SXV 40 . SING C42 H42 no N 40 . 16202 SXV 41 . SING H43A C43 no N 41 . 16202 SXV 42 . SING S1 C43 no N 42 . 16202 SXV 43 . SING C43 H43 no N 43 . 16202 SXV 44 . SING C1 S1 no N 44 . 16202 SXV 45 . SING H1A C1 no N 45 . 16202 SXV 46 . SING C2 C1 no N 46 . 16202 SXV 47 . SING C1 H1 no N 47 . 16202 SXV 48 . SING C3 C2 no N 48 . 16202 SXV 49 . SING H2 C2 no N 49 . 16202 SXV 50 . SING C2 H2A no N 50 . 16202 SXV 51 . DOUB O3 C3 no N 51 . 16202 SXV 52 . SING C3 C4 no N 52 . 16202 SXV 53 . SING H4A C4 no N 53 . 16202 SXV 54 . SING H4B C4 no N 54 . 16202 SXV 55 . SING C4 H4 no N 55 . 16202 SXV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N_labelled_Sample _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N_labelled_Sample _Sample.Entry_ID 16202 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP. The 3-oxo-butyl group and 4'PP chain were not isotopically labelled. ; _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 ACP 'natural abundance' . . 1 $entity . . . 1 2 mM 0.2 . . . 16202 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 16202 1 3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 16202 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16202 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16202 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 16202 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'In phosphate buffer, pH 5.5 we have observed the 3-oxo-butyl ACP is stable for >1-2 months.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.2 pH 16202 1 pressure 1 . atm 16202 1 temperature 298 0.2 K 16202 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis_(CCPN) _Software.Sf_category software _Software.Sf_framecode Analysis_(CCPN) _Software.Entry_ID 16202 _Software.ID 1 _Software.Name Analysis_(CCPN) _Software.Version 1.0 _Software.Details 'Peak assignment and analysis software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rasmus H. Fogh, Wim F. Vranken, Wayne Boucher, Tim J. Stevens and Ernest D. Laue' ; Department of Biochemistry, University of Cambridge, Cambridge, CB2 1GA, UK; Macromolecular Structure Database, European Bioinformatics Institute, Hinxton, Cambridge, CB10 1SD, UK ; . 16202 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16202 1 'peak picking' 16202 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16202 _Software.ID 2 _Software.Name ARIA _Software.Version 1.2 _Software.Details 'Structure calculation and auto-assignment of 3D 13C and 15N NOESY spectra' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16202 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16202 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16202 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details 'NMR raw data processing software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16202 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16202 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16202 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '4 channel triple resonance probe equipped with XYZ gradients' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16202 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 '4 channel triple resonance probe equipped with XYZ gradients' . . 16202 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 16202 _Experiment_list.ID 1 _Experiment_list.Details 'All data was collected on a single sample over a 2 week period' 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 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 4 '3D HNCO' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 5 '3D HNCACB' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 10 '2D 13C,15N Filtered TOCSY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 11 '2D 13C,15N filtered NOESY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 1 12 '2D 13C F2 filtered NOESY' no . . . . . . . . . . 1 $13C_15N_labelled_Sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16202 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 16202 _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 . . . . . . . . . 16202 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . . . . . 16202 1 N 15 water protons . . . . ppm 4.78 internal indirect 0.101329118 . . . . . . . . . 16202 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 16202 _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' . . . 16202 1 2 '3D CBCA(CO)NH' . . . 16202 1 3 '3D C(CO)NH' . . . 16202 1 4 '3D HNCO' . . . 16202 1 5 '3D HNCACB' . . . 16202 1 6 '3D H(CCO)NH' . . . 16202 1 7 '3D HCCH-TOCSY' . . . 16202 1 10 '2D 13C,15N Filtered TOCSY' . . . 16202 1 11 '2D 13C,15N filtered NOESY' . . . 16202 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HA H 1 4.282 0 . 1 . . . . 2 ALA HA . 16202 1 2 . 1 1 2 2 ALA HB1 H 1 1.648 0 . 1 . . . . 2 ALA HB1 . 16202 1 3 . 1 1 2 2 ALA HB2 H 1 1.648 0 . 1 . . . . 2 ALA HB2 . 16202 1 4 . 1 1 2 2 ALA HB3 H 1 1.648 0 . 1 . . . . 2 ALA HB3 . 16202 1 5 . 1 1 2 2 ALA C C 13 173.688 0 . 1 . . . . 2 ALA C . 16202 1 6 . 1 1 2 2 ALA CA C 13 51.951 0 . 1 . . . . 2 ALA CA . 16202 1 7 . 1 1 2 2 ALA CB C 13 19.981 0 . 1 . . . . 2 ALA CB . 16202 1 8 . 1 1 3 3 THR H H 1 8.669 0 . 1 . . . . 3 THR HN . 16202 1 9 . 1 1 3 3 THR HA H 1 4.390 0 . 1 . . . . 3 THR HA . 16202 1 10 . 1 1 3 3 THR HB H 1 4.185 0 . 1 . . . . 3 THR HB . 16202 1 11 . 1 1 3 3 THR HG21 H 1 1.381 0 . 1 . . . . 3 THR HG21 . 16202 1 12 . 1 1 3 3 THR HG22 H 1 1.381 0 . 1 . . . . 3 THR HG22 . 16202 1 13 . 1 1 3 3 THR HG23 H 1 1.381 0 . 1 . . . . 3 THR HG23 . 16202 1 14 . 1 1 3 3 THR C C 13 172.904 0 . 1 . . . . 3 THR C . 16202 1 15 . 1 1 3 3 THR CA C 13 62.663 0 . 1 . . . . 3 THR CA . 16202 1 16 . 1 1 3 3 THR CB C 13 70.026 0 . 1 . . . . 3 THR CB . 16202 1 17 . 1 1 3 3 THR CG2 C 13 22.043 0 . 1 . . . . 3 THR CG2 . 16202 1 18 . 1 1 3 3 THR N N 15 117.562 0 . 1 . . . . 3 THR N . 16202 1 19 . 1 1 4 4 LEU H H 1 8.148 0 . 1 . . . . 4 LEU HN . 16202 1 20 . 1 1 4 4 LEU HA H 1 4.361 0 . 1 . . . . 4 LEU HA . 16202 1 21 . 1 1 4 4 LEU HB2 H 1 1.606 0 . 2 . . . . 4 LEU HB1 . 16202 1 22 . 1 1 4 4 LEU HB3 H 1 1.483 0 . 2 . . . . 4 LEU HB2 . 16202 1 23 . 1 1 4 4 LEU HD11 H 1 0.884 0 . 2 . . . . 4 LEU HD11 . 16202 1 24 . 1 1 4 4 LEU HD12 H 1 0.884 0 . 2 . . . . 4 LEU HD12 . 16202 1 25 . 1 1 4 4 LEU HD13 H 1 0.884 0 . 2 . . . . 4 LEU HD13 . 16202 1 26 . 1 1 4 4 LEU HD21 H 1 0.957 0 . 2 . . . . 4 LEU HD21 . 16202 1 27 . 1 1 4 4 LEU HD22 H 1 0.957 0 . 2 . . . . 4 LEU HD22 . 16202 1 28 . 1 1 4 4 LEU HD23 H 1 0.957 0 . 2 . . . . 4 LEU HD23 . 16202 1 29 . 1 1 4 4 LEU HG H 1 1.713 0 . 1 . . . . 4 LEU HG . 16202 1 30 . 1 1 4 4 LEU C C 13 177.249 0 . 1 . . . . 4 LEU C . 16202 1 31 . 1 1 4 4 LEU CA C 13 54.710 0 . 1 . . . . 4 LEU CA . 16202 1 32 . 1 1 4 4 LEU CB C 13 42.692 0 . 1 . . . . 4 LEU CB . 16202 1 33 . 1 1 4 4 LEU CD1 C 13 23.590 0 . 2 . . . . 4 LEU CD1 . 16202 1 34 . 1 1 4 4 LEU CD2 C 13 25.191 0 . 2 . . . . 4 LEU CD2 . 16202 1 35 . 1 1 4 4 LEU CG C 13 27.327 0 . 1 . . . . 4 LEU CG . 16202 1 36 . 1 1 4 4 LEU N N 15 124.427 0 . 1 . . . . 4 LEU N . 16202 1 37 . 1 1 5 5 LEU H H 1 9.429 0 . 1 . . . . 5 LEU HN . 16202 1 38 . 1 1 5 5 LEU HA H 1 4.527 0 . 1 . . . . 5 LEU HA . 16202 1 39 . 1 1 5 5 LEU HB2 H 1 1.585 0 . 2 . . . . 5 LEU HB1 . 16202 1 40 . 1 1 5 5 LEU HB3 H 1 1.361 0 . 2 . . . . 5 LEU HB2 . 16202 1 41 . 1 1 5 5 LEU HD11 H 1 0.608 0 . 2 . . . . 5 LEU HD11 . 16202 1 42 . 1 1 5 5 LEU HD12 H 1 0.608 0 . 2 . . . . 5 LEU HD12 . 16202 1 43 . 1 1 5 5 LEU HD13 H 1 0.608 0 . 2 . . . . 5 LEU HD13 . 16202 1 44 . 1 1 5 5 LEU HD21 H 1 0.647 0 . 2 . . . . 5 LEU HD21 . 16202 1 45 . 1 1 5 5 LEU HD22 H 1 0.647 0 . 2 . . . . 5 LEU HD22 . 16202 1 46 . 1 1 5 5 LEU HD23 H 1 0.647 0 . 2 . . . . 5 LEU HD23 . 16202 1 47 . 1 1 5 5 LEU HG H 1 1.562 0 . 1 . . . . 5 LEU HG . 16202 1 48 . 1 1 5 5 LEU C C 13 177.919 0 . 1 . . . . 5 LEU C . 16202 1 49 . 1 1 5 5 LEU CA C 13 55.484 0 . 1 . . . . 5 LEU CA . 16202 1 50 . 1 1 5 5 LEU CB C 13 42.747 0 . 1 . . . . 5 LEU CB . 16202 1 51 . 1 1 5 5 LEU CD1 C 13 25.499 0 . 2 . . . . 5 LEU CD1 . 16202 1 52 . 1 1 5 5 LEU CD2 C 13 25.500 0 . 2 . . . . 5 LEU CD2 . 16202 1 53 . 1 1 5 5 LEU CG C 13 27.652 0 . 1 . . . . 5 LEU CG . 16202 1 54 . 1 1 5 5 LEU N N 15 124.460 0 . 1 . . . . 5 LEU N . 16202 1 55 . 1 1 6 6 THR H H 1 9.028 0 . 1 . . . . 6 THR HN . 16202 1 56 . 1 1 6 6 THR HA H 1 4.771 0 . 1 . . . . 6 THR HA . 16202 1 57 . 1 1 6 6 THR HB H 1 4.851 0 . 1 . . . . 6 THR HB . 16202 1 58 . 1 1 6 6 THR HG21 H 1 1.416 0 . 1 . . . . 6 THR HG21 . 16202 1 59 . 1 1 6 6 THR HG22 H 1 1.416 0 . 1 . . . . 6 THR HG22 . 16202 1 60 . 1 1 6 6 THR HG23 H 1 1.416 0 . 1 . . . . 6 THR HG23 . 16202 1 61 . 1 1 6 6 THR C C 13 175.950 0 . 1 . . . . 6 THR C . 16202 1 62 . 1 1 6 6 THR CA C 13 60.026 0 . 1 . . . . 6 THR CA . 16202 1 63 . 1 1 6 6 THR CB C 13 72.562 0 . 1 . . . . 6 THR CB . 16202 1 64 . 1 1 6 6 THR CG2 C 13 21.618 0 . 1 . . . . 6 THR CG2 . 16202 1 65 . 1 1 6 6 THR N N 15 114.645 0 . 1 . . . . 6 THR N . 16202 1 66 . 1 1 7 7 THR H H 1 8.837 0 . 1 . . . . 7 THR HN . 16202 1 67 . 1 1 7 7 THR HA H 1 3.869 0 . 1 . . . . 7 THR HA . 16202 1 68 . 1 1 7 7 THR HB H 1 4.319 0 . 1 . . . . 7 THR HB . 16202 1 69 . 1 1 7 7 THR HG21 H 1 1.386 0 . 1 . . . . 7 THR HG21 . 16202 1 70 . 1 1 7 7 THR HG22 H 1 1.386 0 . 1 . . . . 7 THR HG22 . 16202 1 71 . 1 1 7 7 THR HG23 H 1 1.386 0 . 1 . . . . 7 THR HG23 . 16202 1 72 . 1 1 7 7 THR C C 13 176.553 0 . 1 . . . . 7 THR C . 16202 1 73 . 1 1 7 7 THR CA C 13 67.274 0 . 1 . . . . 7 THR CA . 16202 1 74 . 1 1 7 7 THR CB C 13 68.693 0 . 1 . . . . 7 THR CB . 16202 1 75 . 1 1 7 7 THR CG2 C 13 23.468 0 . 1 . . . . 7 THR CG2 . 16202 1 76 . 1 1 7 7 THR N N 15 115.482 0 . 1 . . . . 7 THR N . 16202 1 77 . 1 1 8 8 ASP H H 1 8.250 0 . 1 . . . . 8 ASP HN . 16202 1 78 . 1 1 8 8 ASP HA H 1 4.623 0 . 1 . . . . 8 ASP HA . 16202 1 79 . 1 1 8 8 ASP HB2 H 1 2.712 0 . 2 . . . . 8 ASP HB1 . 16202 1 80 . 1 1 8 8 ASP HB3 H 1 2.712 0 . 2 . . . . 8 ASP HB2 . 16202 1 81 . 1 1 8 8 ASP C C 13 178.531 0 . 1 . . . . 8 ASP C . 16202 1 82 . 1 1 8 8 ASP CA C 13 57.824 0 . 1 . . . . 8 ASP CA . 16202 1 83 . 1 1 8 8 ASP CB C 13 41.262 0 . 1 . . . . 8 ASP CB . 16202 1 84 . 1 1 8 8 ASP N N 15 119.936 0 . 1 . . . . 8 ASP N . 16202 1 85 . 1 1 9 9 ASP H H 1 7.886 0 . 1 . . . . 9 ASP HN . 16202 1 86 . 1 1 9 9 ASP HA H 1 4.556 0 . 1 . . . . 9 ASP HA . 16202 1 87 . 1 1 9 9 ASP HB2 H 1 3.046 0 . 2 . . . . 9 ASP HB1 . 16202 1 88 . 1 1 9 9 ASP HB3 H 1 2.702 0 . 2 . . . . 9 ASP HB2 . 16202 1 89 . 1 1 9 9 ASP C C 13 179.393 0 . 1 . . . . 9 ASP C . 16202 1 90 . 1 1 9 9 ASP CA C 13 57.645 0 . 1 . . . . 9 ASP CA . 16202 1 91 . 1 1 9 9 ASP CB C 13 41.497 0 . 1 . . . . 9 ASP CB . 16202 1 92 . 1 1 9 9 ASP N N 15 120.266 0 . 1 . . . . 9 ASP N . 16202 1 93 . 1 1 10 10 LEU H H 1 8.067 0 . 1 . . . . 10 LEU HN . 16202 1 94 . 1 1 10 10 LEU HA H 1 4.214 0 . 1 . . . . 10 LEU HA . 16202 1 95 . 1 1 10 10 LEU HB2 H 1 2.337 0 . 2 . . . . 10 LEU HB1 . 16202 1 96 . 1 1 10 10 LEU HB3 H 1 1.572 0 . 2 . . . . 10 LEU HB2 . 16202 1 97 . 1 1 10 10 LEU HD11 H 1 1.047 0 . 2 . . . . 10 LEU HD11 . 16202 1 98 . 1 1 10 10 LEU HD12 H 1 1.047 0 . 2 . . . . 10 LEU HD12 . 16202 1 99 . 1 1 10 10 LEU HD13 H 1 1.047 0 . 2 . . . . 10 LEU HD13 . 16202 1 100 . 1 1 10 10 LEU HD21 H 1 1.128 0 . 2 . . . . 10 LEU HD21 . 16202 1 101 . 1 1 10 10 LEU HD22 H 1 1.128 0 . 2 . . . . 10 LEU HD22 . 16202 1 102 . 1 1 10 10 LEU HD23 H 1 1.128 0 . 2 . . . . 10 LEU HD23 . 16202 1 103 . 1 1 10 10 LEU HG H 1 1.893 0 . 1 . . . . 10 LEU HG . 16202 1 104 . 1 1 10 10 LEU C C 13 177.462 0 . 1 . . . . 10 LEU C . 16202 1 105 . 1 1 10 10 LEU CA C 13 58.010 0 . 1 . . . . 10 LEU CA . 16202 1 106 . 1 1 10 10 LEU CB C 13 42.055 0 . 1 . . . . 10 LEU CB . 16202 1 107 . 1 1 10 10 LEU CD1 C 13 23.604 0 . 2 . . . . 10 LEU CD1 . 16202 1 108 . 1 1 10 10 LEU CD2 C 13 28.003 0 . 2 . . . . 10 LEU CD2 . 16202 1 109 . 1 1 10 10 LEU CG C 13 27.490 0 . 1 . . . . 10 LEU CG . 16202 1 110 . 1 1 10 10 LEU N N 15 121.286 0 . 1 . . . . 10 LEU N . 16202 1 111 . 1 1 11 11 ARG H H 1 8.839 0 . 1 . . . . 11 ARG HN . 16202 1 112 . 1 1 11 11 ARG HA H 1 3.524 0 . 1 . . . . 11 ARG HA . 16202 1 113 . 1 1 11 11 ARG HB2 H 1 2.052 0 . 2 . . . . 11 ARG HB1 . 16202 1 114 . 1 1 11 11 ARG HB3 H 1 2.052 0 . 2 . . . . 11 ARG HB2 . 16202 1 115 . 1 1 11 11 ARG HD2 H 1 3.223 0 . 2 . . . . 11 ARG HD1 . 16202 1 116 . 1 1 11 11 ARG HD3 H 1 3.192 0 . 2 . . . . 11 ARG HD2 . 16202 1 117 . 1 1 11 11 ARG HE H 1 7.321 0 . 1 . . . . 11 ARG HE . 16202 1 118 . 1 1 11 11 ARG HG2 H 1 1.403 0 . 2 . . . . 11 ARG HG1 . 16202 1 119 . 1 1 11 11 ARG HG3 H 1 1.167 0 . 2 . . . . 11 ARG HG2 . 16202 1 120 . 1 1 11 11 ARG C C 13 177.725 0 . 1 . . . . 11 ARG C . 16202 1 121 . 1 1 11 11 ARG CA C 13 60.707 0 . 1 . . . . 11 ARG CA . 16202 1 122 . 1 1 11 11 ARG CB C 13 30.590 0 . 1 . . . . 11 ARG CB . 16202 1 123 . 1 1 11 11 ARG CD C 13 43.606 0 . 1 . . . . 11 ARG CD . 16202 1 124 . 1 1 11 11 ARG CG C 13 27.486 0 . 1 . . . . 11 ARG CG . 16202 1 125 . 1 1 11 11 ARG N N 15 119.777 0 . 1 . . . . 11 ARG N . 16202 1 126 . 1 1 11 11 ARG NE N 15 83.652 0 . 1 . . . . 11 ARG NE . 16202 1 127 . 1 1 12 12 ARG H H 1 7.973 0 . 1 . . . . 12 ARG HN . 16202 1 128 . 1 1 12 12 ARG HA H 1 4.033 0 . 1 . . . . 12 ARG HA . 16202 1 129 . 1 1 12 12 ARG HB2 H 1 2.029 0 . 2 . . . . 12 ARG HB1 . 16202 1 130 . 1 1 12 12 ARG HB3 H 1 2.029 0 . 2 . . . . 12 ARG HB2 . 16202 1 131 . 1 1 12 12 ARG HD2 H 1 3.368 0 . 2 . . . . 12 ARG HD1 . 16202 1 132 . 1 1 12 12 ARG HD3 H 1 3.313 0 . 2 . . . . 12 ARG HD2 . 16202 1 133 . 1 1 12 12 ARG HE H 1 7.514 0 . 1 . . . . 12 ARG HE . 16202 1 134 . 1 1 12 12 ARG HG2 H 1 1.926 0 . 2 . . . . 12 ARG HG1 . 16202 1 135 . 1 1 12 12 ARG HG3 H 1 1.702 0 . 2 . . . . 12 ARG HG2 . 16202 1 136 . 1 1 12 12 ARG C C 13 178.399 0 . 1 . . . . 12 ARG C . 16202 1 137 . 1 1 12 12 ARG CA C 13 59.781 0 . 1 . . . . 12 ARG CA . 16202 1 138 . 1 1 12 12 ARG CB C 13 30.380 0 . 1 . . . . 12 ARG CB . 16202 1 139 . 1 1 12 12 ARG CD C 13 43.631 0 . 1 . . . . 12 ARG CD . 16202 1 140 . 1 1 12 12 ARG CG C 13 28.268 0 . 1 . . . . 12 ARG CG . 16202 1 141 . 1 1 12 12 ARG N N 15 115.508 0 . 1 . . . . 12 ARG N . 16202 1 142 . 1 1 12 12 ARG NE N 15 85.019 0 . 1 . . . . 12 ARG NE . 16202 1 143 . 1 1 13 13 ALA H H 1 7.703 0 . 1 . . . . 13 ALA HN . 16202 1 144 . 1 1 13 13 ALA HA H 1 4.402 0 . 1 . . . . 13 ALA HA . 16202 1 145 . 1 1 13 13 ALA HB1 H 1 1.671 0 . 1 . . . . 13 ALA HB1 . 16202 1 146 . 1 1 13 13 ALA HB2 H 1 1.671 0 . 1 . . . . 13 ALA HB2 . 16202 1 147 . 1 1 13 13 ALA HB3 H 1 1.671 0 . 1 . . . . 13 ALA HB3 . 16202 1 148 . 1 1 13 13 ALA C C 13 180.037 0 . 1 . . . . 13 ALA C . 16202 1 149 . 1 1 13 13 ALA CA C 13 55.018 0 . 1 . . . . 13 ALA CA . 16202 1 150 . 1 1 13 13 ALA CB C 13 18.625 0 . 1 . . . . 13 ALA CB . 16202 1 151 . 1 1 13 13 ALA N N 15 119.877 0 . 1 . . . . 13 ALA N . 16202 1 152 . 1 1 14 14 LEU H H 1 8.396 0 . 1 . . . . 14 LEU HN . 16202 1 153 . 1 1 14 14 LEU HA H 1 4.401 0 . 1 . . . . 14 LEU HA . 16202 1 154 . 1 1 14 14 LEU HB2 H 1 1.987 0 . 2 . . . . 14 LEU HB1 . 16202 1 155 . 1 1 14 14 LEU HB3 H 1 1.447 0 . 2 . . . . 14 LEU HB2 . 16202 1 156 . 1 1 14 14 LEU HD11 H 1 0.763 0 . 2 . . . . 14 LEU HD11 . 16202 1 157 . 1 1 14 14 LEU HD12 H 1 0.763 0 . 2 . . . . 14 LEU HD12 . 16202 1 158 . 1 1 14 14 LEU HD13 H 1 0.763 0 . 2 . . . . 14 LEU HD13 . 16202 1 159 . 1 1 14 14 LEU HD21 H 1 0.896 0 . 2 . . . . 14 LEU HD21 . 16202 1 160 . 1 1 14 14 LEU HD22 H 1 0.896 0 . 2 . . . . 14 LEU HD22 . 16202 1 161 . 1 1 14 14 LEU HD23 H 1 0.896 0 . 2 . . . . 14 LEU HD23 . 16202 1 162 . 1 1 14 14 LEU HG H 1 1.884 0 . 1 . . . . 14 LEU HG . 16202 1 163 . 1 1 14 14 LEU C C 13 180.403 0 . 1 . . . . 14 LEU C . 16202 1 164 . 1 1 14 14 LEU CA C 13 57.606 0 . 1 . . . . 14 LEU CA . 16202 1 165 . 1 1 14 14 LEU CB C 13 41.938 0 . 1 . . . . 14 LEU CB . 16202 1 166 . 1 1 14 14 LEU CD1 C 13 23.309 0 . 2 . . . . 14 LEU CD1 . 16202 1 167 . 1 1 14 14 LEU CD2 C 13 26.669 0 . 2 . . . . 14 LEU CD2 . 16202 1 168 . 1 1 14 14 LEU CG C 13 27.119 0 . 1 . . . . 14 LEU CG . 16202 1 169 . 1 1 14 14 LEU N N 15 119.084 0 . 1 . . . . 14 LEU N . 16202 1 170 . 1 1 15 15 VAL H H 1 8.451 0 . 1 . . . . 15 VAL HN . 16202 1 171 . 1 1 15 15 VAL HA H 1 3.941 0 . 1 . . . . 15 VAL HA . 16202 1 172 . 1 1 15 15 VAL HB H 1 2.275 0 . 1 . . . . 15 VAL HB . 16202 1 173 . 1 1 15 15 VAL HG11 H 1 1.038 0 . 2 . . . . 15 VAL HG11 . 16202 1 174 . 1 1 15 15 VAL HG12 H 1 1.038 0 . 2 . . . . 15 VAL HG12 . 16202 1 175 . 1 1 15 15 VAL HG13 H 1 1.038 0 . 2 . . . . 15 VAL HG13 . 16202 1 176 . 1 1 15 15 VAL HG21 H 1 1.116 0 . 2 . . . . 15 VAL HG21 . 16202 1 177 . 1 1 15 15 VAL HG22 H 1 1.116 0 . 2 . . . . 15 VAL HG22 . 16202 1 178 . 1 1 15 15 VAL HG23 H 1 1.116 0 . 2 . . . . 15 VAL HG23 . 16202 1 179 . 1 1 15 15 VAL C C 13 178.886 0 . 1 . . . . 15 VAL C . 16202 1 180 . 1 1 15 15 VAL CA C 13 65.941 0 . 1 . . . . 15 VAL CA . 16202 1 181 . 1 1 15 15 VAL CB C 13 32.073 0 . 1 . . . . 15 VAL CB . 16202 1 182 . 1 1 15 15 VAL CG1 C 13 21.427 0 . 2 . . . . 15 VAL CG1 . 16202 1 183 . 1 1 15 15 VAL CG2 C 13 22.642 0 . 2 . . . . 15 VAL CG2 . 16202 1 184 . 1 1 15 15 VAL N N 15 120.224 0 . 1 . . . . 15 VAL N . 16202 1 185 . 1 1 16 16 GLU H H 1 8.213 0 . 1 . . . . 16 GLU HN . 16202 1 186 . 1 1 16 16 GLU HA H 1 4.210 0 . 1 . . . . 16 GLU HA . 16202 1 187 . 1 1 16 16 GLU HB2 H 1 2.263 0 . 2 . . . . 16 GLU HB1 . 16202 1 188 . 1 1 16 16 GLU HB3 H 1 2.143 0 . 2 . . . . 16 GLU HB2 . 16202 1 189 . 1 1 16 16 GLU HG2 H 1 2.624 0 . 2 . . . . 16 GLU HG1 . 16202 1 190 . 1 1 16 16 GLU HG3 H 1 2.392 0 . 2 . . . . 16 GLU HG2 . 16202 1 191 . 1 1 16 16 GLU C C 13 178.450 0 . 1 . . . . 16 GLU C . 16202 1 192 . 1 1 16 16 GLU CA C 13 59.071 0 . 1 . . . . 16 GLU CA . 16202 1 193 . 1 1 16 16 GLU CB C 13 29.893 0 . 1 . . . . 16 GLU CB . 16202 1 194 . 1 1 16 16 GLU CG C 13 36.784 0 . 1 . . . . 16 GLU CG . 16202 1 195 . 1 1 16 16 GLU N N 15 119.814 0 . 1 . . . . 16 GLU N . 16202 1 196 . 1 1 17 17 SER H H 1 7.816 0 . 1 . . . . 17 SER HN . 16202 1 197 . 1 1 17 17 SER HA H 1 4.567 0 . 1 . . . . 17 SER HA . 16202 1 198 . 1 1 17 17 SER HB2 H 1 4.143 0 . 2 . . . . 17 SER HB1 . 16202 1 199 . 1 1 17 17 SER HB3 H 1 4.057 0 . 2 . . . . 17 SER HB2 . 16202 1 200 . 1 1 17 17 SER C C 13 174.240 0 . 1 . . . . 17 SER C . 16202 1 201 . 1 1 17 17 SER CA C 13 59.804 0 . 1 . . . . 17 SER CA . 16202 1 202 . 1 1 17 17 SER CB C 13 64.139 0 . 1 . . . . 17 SER CB . 16202 1 203 . 1 1 17 17 SER N N 15 113.731 0 . 1 . . . . 17 SER N . 16202 1 204 . 1 1 18 18 ALA H H 1 7.834 0 . 1 . . . . 18 ALA HN . 16202 1 205 . 1 1 18 18 ALA HA H 1 4.374 0 . 1 . . . . 18 ALA HA . 16202 1 206 . 1 1 18 18 ALA HB1 H 1 1.545 0 . 1 . . . . 18 ALA HB1 . 16202 1 207 . 1 1 18 18 ALA HB2 H 1 1.545 0 . 1 . . . . 18 ALA HB2 . 16202 1 208 . 1 1 18 18 ALA HB3 H 1 1.545 0 . 1 . . . . 18 ALA HB3 . 16202 1 209 . 1 1 18 18 ALA C C 13 178.215 0 . 1 . . . . 18 ALA C . 16202 1 210 . 1 1 18 18 ALA CA C 13 52.952 0 . 1 . . . . 18 ALA CA . 16202 1 211 . 1 1 18 18 ALA CB C 13 19.752 0 . 1 . . . . 18 ALA CB . 16202 1 212 . 1 1 18 18 ALA N N 15 123.225 0 . 1 . . . . 18 ALA N . 16202 1 213 . 1 1 19 19 GLY H H 1 8.244 0 . 1 . . . . 19 GLY HN . 16202 1 214 . 1 1 19 19 GLY HA2 H 1 4.065 0 . 2 . . . . 19 GLY HA1 . 16202 1 215 . 1 1 19 19 GLY HA3 H 1 4.065 0 . 2 . . . . 19 GLY HA2 . 16202 1 216 . 1 1 19 19 GLY C C 13 174.359 0 . 1 . . . . 19 GLY C . 16202 1 217 . 1 1 19 19 GLY CA C 13 45.574 0 . 1 . . . . 19 GLY CA . 16202 1 218 . 1 1 19 19 GLY N N 15 107.456 0 . 1 . . . . 19 GLY N . 16202 1 219 . 1 1 20 20 GLU H H 1 8.476 0 . 1 . . . . 20 GLU HN . 16202 1 220 . 1 1 20 20 GLU HA H 1 4.476 0 . 1 . . . . 20 GLU HA . 16202 1 221 . 1 1 20 20 GLU HB2 H 1 2.237 0 . 2 . . . . 20 GLU HB1 . 16202 1 222 . 1 1 20 20 GLU HB3 H 1 2.076 0 . 2 . . . . 20 GLU HB2 . 16202 1 223 . 1 1 20 20 GLU HG2 H 1 2.411 0 . 2 . . . . 20 GLU HG1 . 16202 1 224 . 1 1 20 20 GLU HG3 H 1 2.411 0 . 2 . . . . 20 GLU HG2 . 16202 1 225 . 1 1 20 20 GLU C C 13 176.793 0 . 1 . . . . 20 GLU C . 16202 1 226 . 1 1 20 20 GLU CA C 13 56.829 0 . 1 . . . . 20 GLU CA . 16202 1 227 . 1 1 20 20 GLU CB C 13 29.957 0 . 1 . . . . 20 GLU CB . 16202 1 228 . 1 1 20 20 GLU CG C 13 35.730 0 . 1 . . . . 20 GLU CG . 16202 1 229 . 1 1 20 20 GLU N N 15 120.324 0 . 1 . . . . 20 GLU N . 16202 1 230 . 1 1 21 21 THR H H 1 8.245 0 . 1 . . . . 21 THR HN . 16202 1 231 . 1 1 21 21 THR HA H 1 4.514 0 . 1 . . . . 21 THR HA . 16202 1 232 . 1 1 21 21 THR HB H 1 4.372 0 . 1 . . . . 21 THR HB . 16202 1 233 . 1 1 21 21 THR HG21 H 1 1.244 0 . 1 . . . . 21 THR HG21 . 16202 1 234 . 1 1 21 21 THR HG22 H 1 1.244 0 . 1 . . . . 21 THR HG22 . 16202 1 235 . 1 1 21 21 THR HG23 H 1 1.244 0 . 1 . . . . 21 THR HG23 . 16202 1 236 . 1 1 21 21 THR C C 13 174.510 0 . 1 . . . . 21 THR C . 16202 1 237 . 1 1 21 21 THR CA C 13 61.843 0 . 1 . . . . 21 THR CA . 16202 1 238 . 1 1 21 21 THR CB C 13 70.235 0 . 1 . . . . 21 THR CB . 16202 1 239 . 1 1 21 21 THR CG2 C 13 21.593 0 . 1 . . . . 21 THR CG2 . 16202 1 240 . 1 1 21 21 THR N N 15 114.016 0 . 1 . . . . 21 THR N . 16202 1 241 . 1 1 22 22 ASP H H 1 8.491 0 . 1 . . . . 22 ASP HN . 16202 1 242 . 1 1 22 22 ASP HA H 1 4.724 0 . 1 . . . . 22 ASP HA . 16202 1 243 . 1 1 22 22 ASP HB2 H 1 2.840 0 . 2 . . . . 22 ASP HB1 . 16202 1 244 . 1 1 22 22 ASP HB3 H 1 2.840 0 . 2 . . . . 22 ASP HB2 . 16202 1 245 . 1 1 22 22 ASP C C 13 176.819 0 . 1 . . . . 22 ASP C . 16202 1 246 . 1 1 22 22 ASP CA C 13 54.745 0 . 1 . . . . 22 ASP CA . 16202 1 247 . 1 1 22 22 ASP CB C 13 40.891 0 . 1 . . . . 22 ASP CB . 16202 1 248 . 1 1 22 22 ASP N N 15 122.121 0 . 1 . . . . 22 ASP N . 16202 1 249 . 1 1 23 23 GLY H H 1 8.491 0 . 1 . . . . 23 GLY HN . 16202 1 250 . 1 1 23 23 GLY HA2 H 1 4.076 0 . 2 . . . . 23 GLY HA1 . 16202 1 251 . 1 1 23 23 GLY HA3 H 1 4.073 0 . 2 . . . . 23 GLY HA2 . 16202 1 252 . 1 1 23 23 GLY C C 13 174.760 0 . 1 . . . . 23 GLY C . 16202 1 253 . 1 1 23 23 GLY CA C 13 45.769 0 . 1 . . . . 23 GLY CA . 16202 1 254 . 1 1 23 23 GLY N N 15 109.371 0 . 1 . . . . 23 GLY N . 16202 1 255 . 1 1 24 24 THR H H 1 8.134 0 . 1 . . . . 24 THR HN . 16202 1 256 . 1 1 24 24 THR HA H 1 4.331 0 . 1 . . . . 24 THR HA . 16202 1 257 . 1 1 24 24 THR HB H 1 4.228 0 . 1 . . . . 24 THR HB . 16202 1 258 . 1 1 24 24 THR HG21 H 1 1.280 0 . 1 . . . . 24 THR HG21 . 16202 1 259 . 1 1 24 24 THR HG22 H 1 1.280 0 . 1 . . . . 24 THR HG22 . 16202 1 260 . 1 1 24 24 THR HG23 H 1 1.280 0 . 1 . . . . 24 THR HG23 . 16202 1 261 . 1 1 24 24 THR C C 13 174.201 0 . 1 . . . . 24 THR C . 16202 1 262 . 1 1 24 24 THR CA C 13 63.084 0 . 1 . . . . 24 THR CA . 16202 1 263 . 1 1 24 24 THR CB C 13 70.004 0 . 1 . . . . 24 THR CB . 16202 1 264 . 1 1 24 24 THR CG2 C 13 21.676 0 . 1 . . . . 24 THR CG2 . 16202 1 265 . 1 1 24 24 THR N N 15 115.852 0 . 1 . . . . 24 THR N . 16202 1 266 . 1 1 25 25 ASP H H 1 8.606 0 . 1 . . . . 25 ASP HN . 16202 1 267 . 1 1 25 25 ASP HA H 1 4.712 0 . 1 . . . . 25 ASP HA . 16202 1 268 . 1 1 25 25 ASP HB2 H 1 2.877 0 . 2 . . . . 25 ASP HB1 . 16202 1 269 . 1 1 25 25 ASP HB3 H 1 2.763 0 . 2 . . . . 25 ASP HB2 . 16202 1 270 . 1 1 25 25 ASP C C 13 176.164 0 . 1 . . . . 25 ASP C . 16202 1 271 . 1 1 25 25 ASP CA C 13 54.453 0 . 1 . . . . 25 ASP CA . 16202 1 272 . 1 1 25 25 ASP CB C 13 40.952 0 . 1 . . . . 25 ASP CB . 16202 1 273 . 1 1 25 25 ASP N N 15 123.693 0 . 1 . . . . 25 ASP N . 16202 1 274 . 1 1 26 26 LEU H H 1 8.461 0 . 1 . . . . 26 LEU HN . 16202 1 275 . 1 1 26 26 LEU HA H 1 4.365 0 . 1 . . . . 26 LEU HA . 16202 1 276 . 1 1 26 26 LEU HB2 H 1 1.453 0 . 2 . . . . 26 LEU HB1 . 16202 1 277 . 1 1 26 26 LEU HB3 H 1 1.235 0 . 2 . . . . 26 LEU HB2 . 16202 1 278 . 1 1 26 26 LEU HD11 H 1 0.693 0 . 2 . . . . 26 LEU HD11 . 16202 1 279 . 1 1 26 26 LEU HD12 H 1 0.693 0 . 2 . . . . 26 LEU HD12 . 16202 1 280 . 1 1 26 26 LEU HD13 H 1 0.693 0 . 2 . . . . 26 LEU HD13 . 16202 1 281 . 1 1 26 26 LEU HD21 H 1 0.803 0 . 2 . . . . 26 LEU HD21 . 16202 1 282 . 1 1 26 26 LEU HD22 H 1 0.803 0 . 2 . . . . 26 LEU HD22 . 16202 1 283 . 1 1 26 26 LEU HD23 H 1 0.803 0 . 2 . . . . 26 LEU HD23 . 16202 1 284 . 1 1 26 26 LEU HG H 1 1.581 0 . 1 . . . . 26 LEU HG . 16202 1 285 . 1 1 26 26 LEU C C 13 176.405 0 . 1 . . . . 26 LEU C . 16202 1 286 . 1 1 26 26 LEU CA C 13 54.177 0 . 1 . . . . 26 LEU CA . 16202 1 287 . 1 1 26 26 LEU CB C 13 41.144 0 . 1 . . . . 26 LEU CB . 16202 1 288 . 1 1 26 26 LEU CD1 C 13 23.324 0 . 2 . . . . 26 LEU CD1 . 16202 1 289 . 1 1 26 26 LEU CD2 C 13 26.283 0 . 2 . . . . 26 LEU CD2 . 16202 1 290 . 1 1 26 26 LEU CG C 13 26.740 0 . 1 . . . . 26 LEU CG . 16202 1 291 . 1 1 26 26 LEU N N 15 123.635 0 . 1 . . . . 26 LEU N . 16202 1 292 . 1 1 27 27 SER H H 1 8.229 0 . 1 . . . . 27 SER HN . 16202 1 293 . 1 1 27 27 SER HA H 1 4.302 0 . 1 . . . . 27 SER HA . 16202 1 294 . 1 1 27 27 SER HB2 H 1 4.033 0 . 2 . . . . 27 SER HB1 . 16202 1 295 . 1 1 27 27 SER HB3 H 1 3.977 0 . 2 . . . . 27 SER HB2 . 16202 1 296 . 1 1 27 27 SER C C 13 175.070 0 . 1 . . . . 27 SER C . 16202 1 297 . 1 1 27 27 SER CA C 13 59.910 0 . 1 . . . . 27 SER CA . 16202 1 298 . 1 1 27 27 SER CB C 13 64.228 0 . 1 . . . . 27 SER CB . 16202 1 299 . 1 1 27 27 SER N N 15 115.096 0 . 1 . . . . 27 SER N . 16202 1 300 . 1 1 28 28 GLY H H 1 8.559 0 . 1 . . . . 28 GLY HN . 16202 1 301 . 1 1 28 28 GLY HA2 H 1 4.261 0 . 2 . . . . 28 GLY HA1 . 16202 1 302 . 1 1 28 28 GLY HA3 H 1 3.871 0 . 2 . . . . 28 GLY HA2 . 16202 1 303 . 1 1 28 28 GLY C C 13 174.226 0 . 1 . . . . 28 GLY C . 16202 1 304 . 1 1 28 28 GLY CA C 13 45.379 0 . 1 . . . . 28 GLY CA . 16202 1 305 . 1 1 28 28 GLY N N 15 111.401 0 . 1 . . . . 28 GLY N . 16202 1 306 . 1 1 29 29 ASP H H 1 8.667 0 . 1 . . . . 29 ASP HN . 16202 1 307 . 1 1 29 29 ASP HA H 1 4.848 0 . 1 . . . . 29 ASP HA . 16202 1 308 . 1 1 29 29 ASP HB2 H 1 2.890 0 . 2 . . . . 29 ASP HB1 . 16202 1 309 . 1 1 29 29 ASP HB3 H 1 2.673 0 . 2 . . . . 29 ASP HB2 . 16202 1 310 . 1 1 29 29 ASP C C 13 176.442 0 . 1 . . . . 29 ASP C . 16202 1 311 . 1 1 29 29 ASP CA C 13 54.315 0 . 1 . . . . 29 ASP CA . 16202 1 312 . 1 1 29 29 ASP CB C 13 39.729 0 . 1 . . . . 29 ASP CB . 16202 1 313 . 1 1 29 29 ASP N N 15 123.187 0 . 1 . . . . 29 ASP N . 16202 1 314 . 1 1 30 30 PHE H H 1 8.038 0 . 1 . . . . 30 PHE HN . 16202 1 315 . 1 1 30 30 PHE HA H 1 4.739 0 . 1 . . . . 30 PHE HA . 16202 1 316 . 1 1 30 30 PHE HB2 H 1 3.296 0 . 2 . . . . 30 PHE HB1 . 16202 1 317 . 1 1 30 30 PHE HB3 H 1 3.016 0 . 2 . . . . 30 PHE HB2 . 16202 1 318 . 1 1 30 30 PHE HD1 H 1 7.310 0 . 3 . . . . 30 PHE HD1 . 16202 1 319 . 1 1 30 30 PHE HD2 H 1 7.310 0 . 3 . . . . 30 PHE HD2 . 16202 1 320 . 1 1 30 30 PHE HE1 H 1 7.217 0 . 3 . . . . 30 PHE HE1 . 16202 1 321 . 1 1 30 30 PHE HE2 H 1 7.217 0 . 3 . . . . 30 PHE HE2 . 16202 1 322 . 1 1 30 30 PHE HZ H 1 7.343 0 . 1 . . . . 30 PHE HZ . 16202 1 323 . 1 1 30 30 PHE C C 13 175.441 0 . 1 . . . . 30 PHE C . 16202 1 324 . 1 1 30 30 PHE CA C 13 57.611 0 . 1 . . . . 30 PHE CA . 16202 1 325 . 1 1 30 30 PHE CB C 13 40.459 0 . 1 . . . . 30 PHE CB . 16202 1 326 . 1 1 30 30 PHE CD1 C 13 132.230 0 . 3 . . . . 30 PHE CD1 . 16202 1 327 . 1 1 30 30 PHE CD2 C 13 132.230 0 . 3 . . . . 30 PHE CD2 . 16202 1 328 . 1 1 30 30 PHE CE1 C 13 130.392 0 . 3 . . . . 30 PHE CE1 . 16202 1 329 . 1 1 30 30 PHE CE2 C 13 130.392 0 . 3 . . . . 30 PHE CE2 . 16202 1 330 . 1 1 30 30 PHE CZ C 13 128.545 0 . 1 . . . . 30 PHE CZ . 16202 1 331 . 1 1 30 30 PHE N N 15 122.092 0 . 1 . . . . 30 PHE N . 16202 1 332 . 1 1 31 31 LEU H H 1 7.507 0 . 1 . . . . 31 LEU HN . 16202 1 333 . 1 1 31 31 LEU HA H 1 3.308 0 . 1 . . . . 31 LEU HA . 16202 1 334 . 1 1 31 31 LEU HB2 H 1 1.633 0 . 2 . . . . 31 LEU HB1 . 16202 1 335 . 1 1 31 31 LEU HB3 H 1 1.029 0 . 2 . . . . 31 LEU HB2 . 16202 1 336 . 1 1 31 31 LEU HD11 H 1 0.460 0 . 2 . . . . 31 LEU HD11 . 16202 1 337 . 1 1 31 31 LEU HD12 H 1 0.460 0 . 2 . . . . 31 LEU HD12 . 16202 1 338 . 1 1 31 31 LEU HD13 H 1 0.460 0 . 2 . . . . 31 LEU HD13 . 16202 1 339 . 1 1 31 31 LEU HD21 H 1 0.781 0 . 2 . . . . 31 LEU HD21 . 16202 1 340 . 1 1 31 31 LEU HD22 H 1 0.781 0 . 2 . . . . 31 LEU HD22 . 16202 1 341 . 1 1 31 31 LEU HD23 H 1 0.781 0 . 2 . . . . 31 LEU HD23 . 16202 1 342 . 1 1 31 31 LEU HG H 1 1.201 0 . 1 . . . . 31 LEU HG . 16202 1 343 . 1 1 31 31 LEU C C 13 176.417 0 . 1 . . . . 31 LEU C . 16202 1 344 . 1 1 31 31 LEU CA C 13 57.883 0 . 1 . . . . 31 LEU CA . 16202 1 345 . 1 1 31 31 LEU CB C 13 42.122 0 . 1 . . . . 31 LEU CB . 16202 1 346 . 1 1 31 31 LEU CD1 C 13 23.755 0 . 2 . . . . 31 LEU CD1 . 16202 1 347 . 1 1 31 31 LEU CD2 C 13 25.304 0 . 2 . . . . 31 LEU CD2 . 16202 1 348 . 1 1 31 31 LEU CG C 13 26.971 0 . 1 . . . . 31 LEU CG . 16202 1 349 . 1 1 31 31 LEU N N 15 118.834 0 . 1 . . . . 31 LEU N . 16202 1 350 . 1 1 32 32 ASP H H 1 8.047 0 . 1 . . . . 32 ASP HN . 16202 1 351 . 1 1 32 32 ASP HA H 1 5.047 0 . 1 . . . . 32 ASP HA . 16202 1 352 . 1 1 32 32 ASP HB2 H 1 3.034 0 . 2 . . . . 32 ASP HB1 . 16202 1 353 . 1 1 32 32 ASP HB3 H 1 2.358 0 . 2 . . . . 32 ASP HB2 . 16202 1 354 . 1 1 32 32 ASP C C 13 176.006 0 . 1 . . . . 32 ASP C . 16202 1 355 . 1 1 32 32 ASP CA C 13 53.797 0 . 1 . . . . 32 ASP CA . 16202 1 356 . 1 1 32 32 ASP CB C 13 41.760 0 . 1 . . . . 32 ASP CB . 16202 1 357 . 1 1 32 32 ASP N N 15 111.805 0 . 1 . . . . 32 ASP N . 16202 1 358 . 1 1 33 33 LEU H H 1 7.207 0 . 1 . . . . 33 LEU HN . 16202 1 359 . 1 1 33 33 LEU HA H 1 4.316 0 . 1 . . . . 33 LEU HA . 16202 1 360 . 1 1 33 33 LEU HB2 H 1 1.778 0 . 2 . . . . 33 LEU HB1 . 16202 1 361 . 1 1 33 33 LEU HB3 H 1 1.413 0 . 2 . . . . 33 LEU HB2 . 16202 1 362 . 1 1 33 33 LEU HD11 H 1 0.957 0 . 2 . . . . 33 LEU HD11 . 16202 1 363 . 1 1 33 33 LEU HD12 H 1 0.957 0 . 2 . . . . 33 LEU HD12 . 16202 1 364 . 1 1 33 33 LEU HD13 H 1 0.957 0 . 2 . . . . 33 LEU HD13 . 16202 1 365 . 1 1 33 33 LEU HD21 H 1 1.063 0 . 2 . . . . 33 LEU HD21 . 16202 1 366 . 1 1 33 33 LEU HD22 H 1 1.063 0 . 2 . . . . 33 LEU HD22 . 16202 1 367 . 1 1 33 33 LEU HD23 H 1 1.063 0 . 2 . . . . 33 LEU HD23 . 16202 1 368 . 1 1 33 33 LEU HG H 1 1.780 0 . 1 . . . . 33 LEU HG . 16202 1 369 . 1 1 33 33 LEU C C 13 174.835 0 . 1 . . . . 33 LEU C . 16202 1 370 . 1 1 33 33 LEU CA C 13 54.440 0 . 1 . . . . 33 LEU CA . 16202 1 371 . 1 1 33 33 LEU CB C 13 42.440 0 . 1 . . . . 33 LEU CB . 16202 1 372 . 1 1 33 33 LEU CD1 C 13 22.405 0 . 2 . . . . 33 LEU CD1 . 16202 1 373 . 1 1 33 33 LEU CD2 C 13 26.159 0 . 2 . . . . 33 LEU CD2 . 16202 1 374 . 1 1 33 33 LEU CG C 13 26.982 0 . 1 . . . . 33 LEU CG . 16202 1 375 . 1 1 33 33 LEU N N 15 122.081 0 . 1 . . . . 33 LEU N . 16202 1 376 . 1 1 34 34 ARG H H 1 8.456 0 . 1 . . . . 34 ARG HN . 16202 1 377 . 1 1 34 34 ARG HA H 1 4.737 0 . 1 . . . . 34 ARG HA . 16202 1 378 . 1 1 34 34 ARG HB2 H 1 2.180 0 . 2 . . . . 34 ARG HB1 . 16202 1 379 . 1 1 34 34 ARG HB3 H 1 1.862 0 . 2 . . . . 34 ARG HB2 . 16202 1 380 . 1 1 34 34 ARG HD2 H 1 3.446 0 . 2 . . . . 34 ARG HD1 . 16202 1 381 . 1 1 34 34 ARG HD3 H 1 3.350 0 . 2 . . . . 34 ARG HD2 . 16202 1 382 . 1 1 34 34 ARG HE H 1 8.005 0 . 1 . . . . 34 ARG HE . 16202 1 383 . 1 1 34 34 ARG HG2 H 1 1.944 0 . 2 . . . . 34 ARG HG1 . 16202 1 384 . 1 1 34 34 ARG HG3 H 1 1.628 0 . 2 . . . . 34 ARG HG2 . 16202 1 385 . 1 1 34 34 ARG C C 13 179.787 0 . 1 . . . . 34 ARG C . 16202 1 386 . 1 1 34 34 ARG CA C 13 55.436 0 . 1 . . . . 34 ARG CA . 16202 1 387 . 1 1 34 34 ARG CB C 13 30.090 0 . 1 . . . . 34 ARG CB . 16202 1 388 . 1 1 34 34 ARG CD C 13 43.562 0 . 1 . . . . 34 ARG CD . 16202 1 389 . 1 1 34 34 ARG CG C 13 28.330 0 . 1 . . . . 34 ARG CG . 16202 1 390 . 1 1 34 34 ARG N N 15 116.148 0 . 1 . . . . 34 ARG N . 16202 1 391 . 1 1 34 34 ARG NE N 15 85.106 0 . 1 . . . . 34 ARG NE . 16202 1 392 . 1 1 35 35 PHE H H 1 8.469 0 . 1 . . . . 35 PHE HN . 16202 1 393 . 1 1 35 35 PHE HA H 1 4.375 0 . 1 . . . . 35 PHE HA . 16202 1 394 . 1 1 35 35 PHE HB2 H 1 3.589 0 . 2 . . . . 35 PHE HB1 . 16202 1 395 . 1 1 35 35 PHE HB3 H 1 3.089 0 . 2 . . . . 35 PHE HB2 . 16202 1 396 . 1 1 35 35 PHE HD1 H 1 7.117 0 . 3 . . . . 35 PHE HD1 . 16202 1 397 . 1 1 35 35 PHE HD2 H 1 7.117 0 . 3 . . . . 35 PHE HD2 . 16202 1 398 . 1 1 35 35 PHE HE1 H 1 6.932 0 . 3 . . . . 35 PHE HE1 . 16202 1 399 . 1 1 35 35 PHE HE2 H 1 6.932 0 . 3 . . . . 35 PHE HE2 . 16202 1 400 . 1 1 35 35 PHE HZ H 1 6.893 0 . 1 . . . . 35 PHE HZ . 16202 1 401 . 1 1 35 35 PHE C C 13 178.750 0 . 1 . . . . 35 PHE C . 16202 1 402 . 1 1 35 35 PHE CA C 13 63.149 0 . 1 . . . . 35 PHE CA . 16202 1 403 . 1 1 35 35 PHE CB C 13 37.903 0 . 1 . . . . 35 PHE CB . 16202 1 404 . 1 1 35 35 PHE CD1 C 13 131.075 0 . 3 . . . . 35 PHE CD1 . 16202 1 405 . 1 1 35 35 PHE CD2 C 13 131.075 0 . 3 . . . . 35 PHE CD2 . 16202 1 406 . 1 1 35 35 PHE CE1 C 13 130.963 0 . 3 . . . . 35 PHE CE1 . 16202 1 407 . 1 1 35 35 PHE CE2 C 13 130.963 0 . 3 . . . . 35 PHE CE2 . 16202 1 408 . 1 1 35 35 PHE CZ C 13 127.697 0 . 1 . . . . 35 PHE CZ . 16202 1 409 . 1 1 35 35 PHE N N 15 123.180 0 . 1 . . . . 35 PHE N . 16202 1 410 . 1 1 36 36 GLU H H 1 9.554 0 . 1 . . . . 36 GLU HN . 16202 1 411 . 1 1 36 36 GLU HA H 1 4.366 0 . 1 . . . . 36 GLU HA . 16202 1 412 . 1 1 36 36 GLU HB2 H 1 2.264 0 . 2 . . . . 36 GLU HB1 . 16202 1 413 . 1 1 36 36 GLU HB3 H 1 2.136 0 . 2 . . . . 36 GLU HB2 . 16202 1 414 . 1 1 36 36 GLU HG2 H 1 2.504 0 . 2 . . . . 36 GLU HG1 . 16202 1 415 . 1 1 36 36 GLU HG3 H 1 2.504 0 . 2 . . . . 36 GLU HG2 . 16202 1 416 . 1 1 36 36 GLU C C 13 178.583 0 . 1 . . . . 36 GLU C . 16202 1 417 . 1 1 36 36 GLU CA C 13 59.168 0 . 1 . . . . 36 GLU CA . 16202 1 418 . 1 1 36 36 GLU CB C 13 29.345 0 . 1 . . . . 36 GLU CB . 16202 1 419 . 1 1 36 36 GLU CG C 13 35.649 0 . 1 . . . . 36 GLU CG . 16202 1 420 . 1 1 36 36 GLU N N 15 117.089 0 . 1 . . . . 36 GLU N . 16202 1 421 . 1 1 37 37 ASP H H 1 7.556 0 . 1 . . . . 37 ASP HN . 16202 1 422 . 1 1 37 37 ASP HA H 1 4.806 0 . 1 . . . . 37 ASP HA . 16202 1 423 . 1 1 37 37 ASP HB2 H 1 3.095 0 . 2 . . . . 37 ASP HB1 . 16202 1 424 . 1 1 37 37 ASP HB3 H 1 3.001 0 . 2 . . . . 37 ASP HB2 . 16202 1 425 . 1 1 37 37 ASP C C 13 177.915 0 . 1 . . . . 37 ASP C . 16202 1 426 . 1 1 37 37 ASP CA C 13 56.470 0 . 1 . . . . 37 ASP CA . 16202 1 427 . 1 1 37 37 ASP CB C 13 41.387 0 . 1 . . . . 37 ASP CB . 16202 1 428 . 1 1 37 37 ASP N N 15 118.283 0 . 1 . . . . 37 ASP N . 16202 1 429 . 1 1 38 38 ILE H H 1 7.714 0 . 1 . . . . 38 ILE HN . 16202 1 430 . 1 1 38 38 ILE HA H 1 4.667 0 . 1 . . . . 38 ILE HA . 16202 1 431 . 1 1 38 38 ILE HB H 1 2.458 0 . 1 . . . . 38 ILE HB . 16202 1 432 . 1 1 38 38 ILE HD11 H 1 0.872 0 . 1 . . . . 38 ILE HD11 . 16202 1 433 . 1 1 38 38 ILE HD12 H 1 0.872 0 . 1 . . . . 38 ILE HD12 . 16202 1 434 . 1 1 38 38 ILE HD13 H 1 0.872 0 . 1 . . . . 38 ILE HD13 . 16202 1 435 . 1 1 38 38 ILE HG12 H 1 1.829 0 . 2 . . . . 38 ILE HG11 . 16202 1 436 . 1 1 38 38 ILE HG13 H 1 1.542 0 . 2 . . . . 38 ILE HG12 . 16202 1 437 . 1 1 38 38 ILE HG21 H 1 1.059 0 . 1 . . . . 38 ILE HG21 . 16202 1 438 . 1 1 38 38 ILE HG22 H 1 1.059 0 . 1 . . . . 38 ILE HG22 . 16202 1 439 . 1 1 38 38 ILE HG23 H 1 1.059 0 . 1 . . . . 38 ILE HG23 . 16202 1 440 . 1 1 38 38 ILE C C 13 176.046 0 . 1 . . . . 38 ILE C . 16202 1 441 . 1 1 38 38 ILE CA C 13 61.999 0 . 1 . . . . 38 ILE CA . 16202 1 442 . 1 1 38 38 ILE CB C 13 38.659 0 . 1 . . . . 38 ILE CB . 16202 1 443 . 1 1 38 38 ILE CD1 C 13 14.017 0 . 1 . . . . 38 ILE CD1 . 16202 1 444 . 1 1 38 38 ILE CG1 C 13 27.344 0 . 1 . . . . 38 ILE CG1 . 16202 1 445 . 1 1 38 38 ILE CG2 C 13 18.779 0 . 1 . . . . 38 ILE CG2 . 16202 1 446 . 1 1 38 38 ILE N N 15 112.865 0 . 1 . . . . 38 ILE N . 16202 1 447 . 1 1 39 39 GLY H H 1 7.715 0 . 1 . . . . 39 GLY HN . 16202 1 448 . 1 1 39 39 GLY HA2 H 1 4.267 0 . 2 . . . . 39 GLY HA1 . 16202 1 449 . 1 1 39 39 GLY HA3 H 1 3.880 0 . 2 . . . . 39 GLY HA2 . 16202 1 450 . 1 1 39 39 GLY C C 13 174.473 0 . 1 . . . . 39 GLY C . 16202 1 451 . 1 1 39 39 GLY CA C 13 46.422 0 . 1 . . . . 39 GLY CA . 16202 1 452 . 1 1 39 39 GLY N N 15 106.986 0 . 1 . . . . 39 GLY N . 16202 1 453 . 1 1 40 40 TYR H H 1 8.061 0 . 1 . . . . 40 TYR HN . 16202 1 454 . 1 1 40 40 TYR HA H 1 4.588 0 . 1 . . . . 40 TYR HA . 16202 1 455 . 1 1 40 40 TYR HB2 H 1 3.015 0 . 2 . . . . 40 TYR HB1 . 16202 1 456 . 1 1 40 40 TYR HB3 H 1 2.783 0 . 2 . . . . 40 TYR HB2 . 16202 1 457 . 1 1 40 40 TYR HD1 H 1 6.977 0 . 3 . . . . 40 TYR HD1 . 16202 1 458 . 1 1 40 40 TYR HD2 H 1 6.977 0 . 3 . . . . 40 TYR HD2 . 16202 1 459 . 1 1 40 40 TYR HE1 H 1 6.758 0 . 3 . . . . 40 TYR HE1 . 16202 1 460 . 1 1 40 40 TYR HE2 H 1 6.760 0 . 3 . . . . 40 TYR HE2 . 16202 1 461 . 1 1 40 40 TYR C C 13 174.423 0 . 1 . . . . 40 TYR C . 16202 1 462 . 1 1 40 40 TYR CA C 13 58.166 0 . 1 . . . . 40 TYR CA . 16202 1 463 . 1 1 40 40 TYR CB C 13 40.372 0 . 1 . . . . 40 TYR CB . 16202 1 464 . 1 1 40 40 TYR CD1 C 13 131.949 0 . 3 . . . . 40 TYR CD1 . 16202 1 465 . 1 1 40 40 TYR CD2 C 13 131.949 0 . 3 . . . . 40 TYR CD2 . 16202 1 466 . 1 1 40 40 TYR CE1 C 13 118.026 0 . 3 . . . . 40 TYR CE1 . 16202 1 467 . 1 1 40 40 TYR CE2 C 13 118.026 0 . 3 . . . . 40 TYR CE2 . 16202 1 468 . 1 1 40 40 TYR N N 15 121.553 0 . 1 . . . . 40 TYR N . 16202 1 469 . 1 1 41 41 ASP H H 1 7.974 0 . 1 . . . . 41 ASP HN . 16202 1 470 . 1 1 41 41 ASP HA H 1 4.750 0 . 1 . . . . 41 ASP HA . 16202 1 471 . 1 1 41 41 ASP HB2 H 1 3.300 0 . 2 . . . . 41 ASP HB1 . 16202 1 472 . 1 1 41 41 ASP HB3 H 1 2.858 0 . 2 . . . . 41 ASP HB2 . 16202 1 473 . 1 1 41 41 ASP C C 13 175.743 0 . 1 . . . . 41 ASP C . 16202 1 474 . 1 1 41 41 ASP CA C 13 52.585 0 . 1 . . . . 41 ASP CA . 16202 1 475 . 1 1 41 41 ASP CB C 13 41.705 0 . 1 . . . . 41 ASP CB . 16202 1 476 . 1 1 41 41 ASP N N 15 123.443 0 . 1 . . . . 41 ASP N . 16202 1 477 . 1 1 42 42 SER H H 1 8.920 0 . 1 . . . . 42 SER HN . 16202 1 478 . 1 1 42 42 SER HA H 1 4.269 0 . 1 . . . . 42 SER HA . 16202 1 479 . 1 1 42 42 SER HB2 H 1 4.189 0 . 2 . . . . 42 SER HB1 . 16202 1 480 . 1 1 42 42 SER HB3 H 1 4.349 0 . 2 . . . . 42 SER HB2 . 16202 1 481 . 1 1 42 42 SER C C 13 176.045 0 . 1 . . . . 42 SER C . 16202 1 482 . 1 1 42 42 SER CA C 13 60.555 0 . 1 . . . . 42 SER CA . 16202 1 483 . 1 1 42 42 SER CB C 13 65.905 0 . 1 . . . . 42 SER CB . 16202 1 484 . 1 1 42 42 SER N N 15 113.833 0 . 1 . . . . 42 SER N . 16202 1 485 . 1 1 43 43 LEU H H 1 7.776 0 . 1 . . . . 43 LEU HN . 16202 1 486 . 1 1 43 43 LEU HA H 1 4.273 0 . 1 . . . . 43 LEU HA . 16202 1 487 . 1 1 43 43 LEU HB2 H 1 1.875 0 . 2 . . . . 43 LEU HB1 . 16202 1 488 . 1 1 43 43 LEU HB3 H 1 1.843 0 . 2 . . . . 43 LEU HB2 . 16202 1 489 . 1 1 43 43 LEU HD11 H 1 1.012 0 . 2 . . . . 43 LEU HD11 . 16202 1 490 . 1 1 43 43 LEU HD12 H 1 1.012 0 . 2 . . . . 43 LEU HD12 . 16202 1 491 . 1 1 43 43 LEU HD13 H 1 1.012 0 . 2 . . . . 43 LEU HD13 . 16202 1 492 . 1 1 43 43 LEU HD21 H 1 1.059 0 . 2 . . . . 43 LEU HD21 . 16202 1 493 . 1 1 43 43 LEU HD22 H 1 1.059 0 . 2 . . . . 43 LEU HD22 . 16202 1 494 . 1 1 43 43 LEU HD23 H 1 1.059 0 . 2 . . . . 43 LEU HD23 . 16202 1 495 . 1 1 43 43 LEU HG H 1 1.738 0 . 1 . . . . 43 LEU HG . 16202 1 496 . 1 1 43 43 LEU C C 13 179.063 0 . 1 . . . . 43 LEU C . 16202 1 497 . 1 1 43 43 LEU CA C 13 58.479 0 . 1 . . . . 43 LEU CA . 16202 1 498 . 1 1 43 43 LEU CB C 13 41.128 0 . 1 . . . . 43 LEU CB . 16202 1 499 . 1 1 43 43 LEU CD1 C 13 24.720 0 . 2 . . . . 43 LEU CD1 . 16202 1 500 . 1 1 43 43 LEU CD2 C 13 24.682 0 . 2 . . . . 43 LEU CD2 . 16202 1 501 . 1 1 43 43 LEU CG C 13 27.413 0 . 1 . . . . 43 LEU CG . 16202 1 502 . 1 1 43 43 LEU N N 15 124.023 0 . 1 . . . . 43 LEU N . 16202 1 503 . 1 1 44 44 ALA H H 1 8.158 0 . 1 . . . . 44 ALA HN . 16202 1 504 . 1 1 44 44 ALA HA H 1 4.312 0 . 1 . . . . 44 ALA HA . 16202 1 505 . 1 1 44 44 ALA HB1 H 1 1.524 0 . 1 . . . . 44 ALA HB1 . 16202 1 506 . 1 1 44 44 ALA HB2 H 1 1.524 0 . 1 . . . . 44 ALA HB2 . 16202 1 507 . 1 1 44 44 ALA HB3 H 1 1.524 0 . 1 . . . . 44 ALA HB3 . 16202 1 508 . 1 1 44 44 ALA C C 13 181.878 0 . 1 . . . . 44 ALA C . 16202 1 509 . 1 1 44 44 ALA CA C 13 55.104 0 . 1 . . . . 44 ALA CA . 16202 1 510 . 1 1 44 44 ALA CB C 13 18.651 0 . 1 . . . . 44 ALA CB . 16202 1 511 . 1 1 44 44 ALA N N 15 123.169 0 . 1 . . . . 44 ALA N . 16202 1 512 . 1 1 45 45 LEU H H 1 8.462 0 . 1 . . . . 45 LEU HN . 16202 1 513 . 1 1 45 45 LEU HA H 1 3.891 0 . 1 . . . . 45 LEU HA . 16202 1 514 . 1 1 45 45 LEU HB2 H 1 1.632 0 . 2 . . . . 45 LEU HB1 . 16202 1 515 . 1 1 45 45 LEU HB3 H 1 1.514 0 . 2 . . . . 45 LEU HB2 . 16202 1 516 . 1 1 45 45 LEU HD11 H 1 0.231 0 . 2 . . . . 45 LEU HD11 . 16202 1 517 . 1 1 45 45 LEU HD12 H 1 0.231 0 . 2 . . . . 45 LEU HD12 . 16202 1 518 . 1 1 45 45 LEU HD13 H 1 0.231 0 . 2 . . . . 45 LEU HD13 . 16202 1 519 . 1 1 45 45 LEU HD21 H 1 0.358 0 . 2 . . . . 45 LEU HD21 . 16202 1 520 . 1 1 45 45 LEU HD22 H 1 0.358 0 . 2 . . . . 45 LEU HD22 . 16202 1 521 . 1 1 45 45 LEU HD23 H 1 0.358 0 . 2 . . . . 45 LEU HD23 . 16202 1 522 . 1 1 45 45 LEU HG H 1 1.351 0 . 1 . . . . 45 LEU HG . 16202 1 523 . 1 1 45 45 LEU C C 13 178.440 0 . 1 . . . . 45 LEU C . 16202 1 524 . 1 1 45 45 LEU CA C 13 58.473 0 . 1 . . . . 45 LEU CA . 16202 1 525 . 1 1 45 45 LEU CB C 13 41.651 0 . 1 . . . . 45 LEU CB . 16202 1 526 . 1 1 45 45 LEU CD1 C 13 23.370 0 . 2 . . . . 45 LEU CD1 . 16202 1 527 . 1 1 45 45 LEU CD2 C 13 23.704 0 . 2 . . . . 45 LEU CD2 . 16202 1 528 . 1 1 45 45 LEU CG C 13 27.061 0 . 1 . . . . 45 LEU CG . 16202 1 529 . 1 1 45 45 LEU N N 15 121.289 0 . 1 . . . . 45 LEU N . 16202 1 530 . 1 1 46 46 MET H H 1 8.229 0 . 1 . . . . 46 MET HN . 16202 1 531 . 1 1 46 46 MET HA H 1 4.265 0 . 1 . . . . 46 MET HA . 16202 1 532 . 1 1 46 46 MET HB2 H 1 2.328 0 . 2 . . . . 46 MET HB1 . 16202 1 533 . 1 1 46 46 MET HB3 H 1 2.311 0 . 2 . . . . 46 MET HB2 . 16202 1 534 . 1 1 46 46 MET HG2 H 1 2.849 0 . 2 . . . . 46 MET HG1 . 16202 1 535 . 1 1 46 46 MET HG3 H 1 2.761 0 . 2 . . . . 46 MET HG2 . 16202 1 536 . 1 1 46 46 MET C C 13 179.718 0 . 1 . . . . 46 MET C . 16202 1 537 . 1 1 46 46 MET CA C 13 58.810 0 . 1 . . . . 46 MET CA . 16202 1 538 . 1 1 46 46 MET CB C 13 32.050 0 . 1 . . . . 46 MET CB . 16202 1 539 . 1 1 46 46 MET CG C 13 32.376 0 . 1 . . . . 46 MET CG . 16202 1 540 . 1 1 46 46 MET N N 15 119.425 0 . 1 . . . . 46 MET N . 16202 1 541 . 1 1 47 47 GLU H H 1 8.512 0 . 1 . . . . 47 GLU HN . 16202 1 542 . 1 1 47 47 GLU HA H 1 4.231 0 . 1 . . . . 47 GLU HA . 16202 1 543 . 1 1 47 47 GLU HB2 H 1 2.347 0 . 2 . . . . 47 GLU HB1 . 16202 1 544 . 1 1 47 47 GLU HB3 H 1 2.207 0 . 2 . . . . 47 GLU HB2 . 16202 1 545 . 1 1 47 47 GLU HG2 H 1 2.617 0 . 2 . . . . 47 GLU HG1 . 16202 1 546 . 1 1 47 47 GLU HG3 H 1 2.466 0 . 2 . . . . 47 GLU HG2 . 16202 1 547 . 1 1 47 47 GLU C C 13 179.296 0 . 1 . . . . 47 GLU C . 16202 1 548 . 1 1 47 47 GLU CA C 13 59.398 0 . 1 . . . . 47 GLU CA . 16202 1 549 . 1 1 47 47 GLU CB C 13 29.093 0 . 1 . . . . 47 GLU CB . 16202 1 550 . 1 1 47 47 GLU CG C 13 35.554 0 . 1 . . . . 47 GLU CG . 16202 1 551 . 1 1 47 47 GLU N N 15 120.645 0 . 1 . . . . 47 GLU N . 16202 1 552 . 1 1 48 48 THR H H 1 8.317 0 . 1 . . . . 48 THR HN . 16202 1 553 . 1 1 48 48 THR HA H 1 3.960 0 . 1 . . . . 48 THR HA . 16202 1 554 . 1 1 48 48 THR HB H 1 4.416 0 . 1 . . . . 48 THR HB . 16202 1 555 . 1 1 48 48 THR HG21 H 1 1.129 0 . 1 . . . . 48 THR HG21 . 16202 1 556 . 1 1 48 48 THR HG22 H 1 1.129 0 . 1 . . . . 48 THR HG22 . 16202 1 557 . 1 1 48 48 THR HG23 H 1 1.129 0 . 1 . . . . 48 THR HG23 . 16202 1 558 . 1 1 48 48 THR C C 13 176.282 0 . 1 . . . . 48 THR C . 16202 1 559 . 1 1 48 48 THR CA C 13 67.928 0 . 1 . . . . 48 THR CA . 16202 1 560 . 1 1 48 48 THR CB C 13 68.530 0 . 1 . . . . 48 THR CB . 16202 1 561 . 1 1 48 48 THR CG2 C 13 20.693 0 . 1 . . . . 48 THR CG2 . 16202 1 562 . 1 1 48 48 THR N N 15 118.598 0 . 1 . . . . 48 THR N . 16202 1 563 . 1 1 49 49 ALA H H 1 8.760 0 . 1 . . . . 49 ALA HN . 16202 1 564 . 1 1 49 49 ALA HA H 1 3.953 0 . 1 . . . . 49 ALA HA . 16202 1 565 . 1 1 49 49 ALA HB1 H 1 1.527 0 . 1 . . . . 49 ALA HB1 . 16202 1 566 . 1 1 49 49 ALA HB2 H 1 1.527 0 . 1 . . . . 49 ALA HB2 . 16202 1 567 . 1 1 49 49 ALA HB3 H 1 1.527 0 . 1 . . . . 49 ALA HB3 . 16202 1 568 . 1 1 49 49 ALA C C 13 178.608 0 . 1 . . . . 49 ALA C . 16202 1 569 . 1 1 49 49 ALA CA C 13 56.265 0 . 1 . . . . 49 ALA CA . 16202 1 570 . 1 1 49 49 ALA CB C 13 17.618 0 . 1 . . . . 49 ALA CB . 16202 1 571 . 1 1 49 49 ALA N N 15 123.699 0 . 1 . . . . 49 ALA N . 16202 1 572 . 1 1 50 50 ALA H H 1 8.229 0 . 1 . . . . 50 ALA HN . 16202 1 573 . 1 1 50 50 ALA HA H 1 4.259 0 . 1 . . . . 50 ALA HA . 16202 1 574 . 1 1 50 50 ALA HB1 H 1 1.649 0 . 1 . . . . 50 ALA HB1 . 16202 1 575 . 1 1 50 50 ALA HB2 H 1 1.649 0 . 1 . . . . 50 ALA HB2 . 16202 1 576 . 1 1 50 50 ALA HB3 H 1 1.649 0 . 1 . . . . 50 ALA HB3 . 16202 1 577 . 1 1 50 50 ALA C C 13 181.263 0 . 1 . . . . 50 ALA C . 16202 1 578 . 1 1 50 50 ALA CA C 13 55.539 0 . 1 . . . . 50 ALA CA . 16202 1 579 . 1 1 50 50 ALA CB C 13 18.119 0 . 1 . . . . 50 ALA CB . 16202 1 580 . 1 1 50 50 ALA N N 15 119.425 0 . 1 . . . . 50 ALA N . 16202 1 581 . 1 1 51 51 ARG H H 1 8.109 0 . 1 . . . . 51 ARG HN . 16202 1 582 . 1 1 51 51 ARG HA H 1 4.240 0 . 1 . . . . 51 ARG HA . 16202 1 583 . 1 1 51 51 ARG HB2 H 1 2.197 0 . 2 . . . . 51 ARG HB1 . 16202 1 584 . 1 1 51 51 ARG HB3 H 1 2.032 0 . 2 . . . . 51 ARG HB2 . 16202 1 585 . 1 1 51 51 ARG HD2 H 1 3.444 0 . 2 . . . . 51 ARG HD1 . 16202 1 586 . 1 1 51 51 ARG HD3 H 1 3.311 0 . 2 . . . . 51 ARG HD2 . 16202 1 587 . 1 1 51 51 ARG HE H 1 7.551 0 . 1 . . . . 51 ARG HE . 16202 1 588 . 1 1 51 51 ARG HG2 H 1 1.973 0 . 2 . . . . 51 ARG HG1 . 16202 1 589 . 1 1 51 51 ARG HG3 H 1 1.734 0 . 2 . . . . 51 ARG HG2 . 16202 1 590 . 1 1 51 51 ARG C C 13 179.762 0 . 1 . . . . 51 ARG C . 16202 1 591 . 1 1 51 51 ARG CA C 13 59.570 0 . 1 . . . . 51 ARG CA . 16202 1 592 . 1 1 51 51 ARG CB C 13 30.390 0 . 1 . . . . 51 ARG CB . 16202 1 593 . 1 1 51 51 ARG CD C 13 43.638 0 . 1 . . . . 51 ARG CD . 16202 1 594 . 1 1 51 51 ARG CG C 13 28.301 0 . 1 . . . . 51 ARG CG . 16202 1 595 . 1 1 51 51 ARG N N 15 119.586 0 . 1 . . . . 51 ARG N . 16202 1 596 . 1 1 51 51 ARG NE N 15 84.808 0 . 1 . . . . 51 ARG NE . 16202 1 597 . 1 1 52 52 LEU H H 1 8.408 0 . 1 . . . . 52 LEU HN . 16202 1 598 . 1 1 52 52 LEU HA H 1 4.312 0 . 1 . . . . 52 LEU HA . 16202 1 599 . 1 1 52 52 LEU HB2 H 1 2.215 0 . 2 . . . . 52 LEU HB1 . 16202 1 600 . 1 1 52 52 LEU HB3 H 1 1.447 0 . 2 . . . . 52 LEU HB2 . 16202 1 601 . 1 1 52 52 LEU HD11 H 1 0.869 0 . 2 . . . . 52 LEU HD11 . 16202 1 602 . 1 1 52 52 LEU HD12 H 1 0.869 0 . 2 . . . . 52 LEU HD12 . 16202 1 603 . 1 1 52 52 LEU HD13 H 1 0.869 0 . 2 . . . . 52 LEU HD13 . 16202 1 604 . 1 1 52 52 LEU HD21 H 1 1.038 0 . 2 . . . . 52 LEU HD21 . 16202 1 605 . 1 1 52 52 LEU HD22 H 1 1.038 0 . 2 . . . . 52 LEU HD22 . 16202 1 606 . 1 1 52 52 LEU HD23 H 1 1.038 0 . 2 . . . . 52 LEU HD23 . 16202 1 607 . 1 1 52 52 LEU HG H 1 2.042 0 . 1 . . . . 52 LEU HG . 16202 1 608 . 1 1 52 52 LEU C C 13 179.133 0 . 1 . . . . 52 LEU C . 16202 1 609 . 1 1 52 52 LEU CA C 13 58.263 0 . 1 . . . . 52 LEU CA . 16202 1 610 . 1 1 52 52 LEU CB C 13 42.637 0 . 1 . . . . 52 LEU CB . 16202 1 611 . 1 1 52 52 LEU CD1 C 13 26.414 0 . 2 . . . . 52 LEU CD1 . 16202 1 612 . 1 1 52 52 LEU CD2 C 13 23.625 0 . 2 . . . . 52 LEU CD2 . 16202 1 613 . 1 1 52 52 LEU CG C 13 26.730 0 . 1 . . . . 52 LEU CG . 16202 1 614 . 1 1 52 52 LEU N N 15 120.394 0 . 1 . . . . 52 LEU N . 16202 1 615 . 1 1 53 53 GLU H H 1 8.973 0 . 1 . . . . 53 GLU HN . 16202 1 616 . 1 1 53 53 GLU HA H 1 4.090 0 . 1 . . . . 53 GLU HA . 16202 1 617 . 1 1 53 53 GLU HB2 H 1 2.514 0 . 2 . . . . 53 GLU HB1 . 16202 1 618 . 1 1 53 53 GLU HB3 H 1 2.359 0 . 2 . . . . 53 GLU HB2 . 16202 1 619 . 1 1 53 53 GLU HG2 H 1 2.763 0 . 2 . . . . 53 GLU HG1 . 16202 1 620 . 1 1 53 53 GLU HG3 H 1 2.320 0 . 2 . . . . 53 GLU HG2 . 16202 1 621 . 1 1 53 53 GLU C C 13 179.289 0 . 1 . . . . 53 GLU C . 16202 1 622 . 1 1 53 53 GLU CA C 13 60.221 0 . 1 . . . . 53 GLU CA . 16202 1 623 . 1 1 53 53 GLU CB C 13 29.024 0 . 1 . . . . 53 GLU CB . 16202 1 624 . 1 1 53 53 GLU CG C 13 34.727 0 . 1 . . . . 53 GLU CG . 16202 1 625 . 1 1 53 53 GLU N N 15 119.342 0 . 1 . . . . 53 GLU N . 16202 1 626 . 1 1 54 54 SER H H 1 8.037 0 . 1 . . . . 54 SER HN . 16202 1 627 . 1 1 54 54 SER HA H 1 4.385 0 . 1 . . . . 54 SER HA . 16202 1 628 . 1 1 54 54 SER HB2 H 1 4.109 0 . 2 . . . . 54 SER HB1 . 16202 1 629 . 1 1 54 54 SER HB3 H 1 4.109 0 . 2 . . . . 54 SER HB2 . 16202 1 630 . 1 1 54 54 SER C C 13 176.955 0 . 1 . . . . 54 SER C . 16202 1 631 . 1 1 54 54 SER CA C 13 61.147 0 . 1 . . . . 54 SER CA . 16202 1 632 . 1 1 54 54 SER CB C 13 63.271 0 . 1 . . . . 54 SER CB . 16202 1 633 . 1 1 54 54 SER N N 15 112.845 0 . 1 . . . . 54 SER N . 16202 1 634 . 1 1 55 55 ARG H H 1 8.074 0 . 1 . . . . 55 ARG HN . 16202 1 635 . 1 1 55 55 ARG HA H 1 4.095 0 . 1 . . . . 55 ARG HA . 16202 1 636 . 1 1 55 55 ARG HB2 H 1 1.899 0 . 2 . . . . 55 ARG HB1 . 16202 1 637 . 1 1 55 55 ARG HB3 H 1 1.619 0 . 2 . . . . 55 ARG HB2 . 16202 1 638 . 1 1 55 55 ARG HD2 H 1 3.095 0 . 2 . . . . 55 ARG HD1 . 16202 1 639 . 1 1 55 55 ARG HD3 H 1 3.019 0 . 2 . . . . 55 ARG HD2 . 16202 1 640 . 1 1 55 55 ARG HE H 1 7.181 0 . 1 . . . . 55 ARG HE . 16202 1 641 . 1 1 55 55 ARG HG2 H 1 1.366 0 . 2 . . . . 55 ARG HG1 . 16202 1 642 . 1 1 55 55 ARG HG3 H 1 0.988 0 . 2 . . . . 55 ARG HG2 . 16202 1 643 . 1 1 55 55 ARG C C 13 177.829 0 . 1 . . . . 55 ARG C . 16202 1 644 . 1 1 55 55 ARG CA C 13 58.851 0 . 1 . . . . 55 ARG CA . 16202 1 645 . 1 1 55 55 ARG CB C 13 30.794 0 . 1 . . . . 55 ARG CB . 16202 1 646 . 1 1 55 55 ARG CD C 13 43.546 0 . 1 . . . . 55 ARG CD . 16202 1 647 . 1 1 55 55 ARG CG C 13 26.949 0 . 1 . . . . 55 ARG CG . 16202 1 648 . 1 1 55 55 ARG N N 15 120.693 0 . 1 . . . . 55 ARG N . 16202 1 649 . 1 1 55 55 ARG NE N 15 84.841 0 . 1 . . . . 55 ARG NE . 16202 1 650 . 1 1 56 56 TYR H H 1 8.123 0 . 1 . . . . 56 TYR HN . 16202 1 651 . 1 1 56 56 TYR HA H 1 4.681 0 . 1 . . . . 56 TYR HA . 16202 1 652 . 1 1 56 56 TYR HB2 H 1 3.458 0 . 2 . . . . 56 TYR HB1 . 16202 1 653 . 1 1 56 56 TYR HB3 H 1 2.787 0 . 2 . . . . 56 TYR HB2 . 16202 1 654 . 1 1 56 56 TYR HD1 H 1 7.445 0 . 3 . . . . 56 TYR HD1 . 16202 1 655 . 1 1 56 56 TYR HD2 H 1 7.445 0 . 3 . . . . 56 TYR HD2 . 16202 1 656 . 1 1 56 56 TYR HE1 H 1 6.816 0 . 3 . . . . 56 TYR HE1 . 16202 1 657 . 1 1 56 56 TYR HE2 H 1 6.816 0 . 3 . . . . 56 TYR HE2 . 16202 1 658 . 1 1 56 56 TYR C C 13 175.972 0 . 1 . . . . 56 TYR C . 16202 1 659 . 1 1 56 56 TYR CA C 13 59.152 0 . 1 . . . . 56 TYR CA . 16202 1 660 . 1 1 56 56 TYR CB C 13 39.306 0 . 1 . . . . 56 TYR CB . 16202 1 661 . 1 1 56 56 TYR CD1 C 13 132.835 0 . 3 . . . . 56 TYR CD1 . 16202 1 662 . 1 1 56 56 TYR CD2 C 13 132.835 0 . 3 . . . . 56 TYR CD2 . 16202 1 663 . 1 1 56 56 TYR CE1 C 13 118.005 0 . 3 . . . . 56 TYR CE1 . 16202 1 664 . 1 1 56 56 TYR CE2 C 13 118.005 0 . 3 . . . . 56 TYR CE2 . 16202 1 665 . 1 1 56 56 TYR N N 15 113.467 0 . 1 . . . . 56 TYR N . 16202 1 666 . 1 1 57 57 GLY H H 1 7.963 0 . 1 . . . . 57 GLY HN . 16202 1 667 . 1 1 57 57 GLY HA2 H 1 4.091 0 . 2 . . . . 57 GLY HA1 . 16202 1 668 . 1 1 57 57 GLY HA3 H 1 4.091 0 . 2 . . . . 57 GLY HA2 . 16202 1 669 . 1 1 57 57 GLY C C 13 174.609 0 . 1 . . . . 57 GLY C . 16202 1 670 . 1 1 57 57 GLY CA C 13 47.358 0 . 1 . . . . 57 GLY CA . 16202 1 671 . 1 1 57 57 GLY N N 15 109.513 0 . 1 . . . . 57 GLY N . 16202 1 672 . 1 1 58 58 VAL H H 1 7.527 0 . 1 . . . . 58 VAL HN . 16202 1 673 . 1 1 58 58 VAL HA H 1 4.684 0 . 1 . . . . 58 VAL HA . 16202 1 674 . 1 1 58 58 VAL HB H 1 2.137 0 . 1 . . . . 58 VAL HB . 16202 1 675 . 1 1 58 58 VAL HG11 H 1 0.923 0 . 2 . . . . 58 VAL HG11 . 16202 1 676 . 1 1 58 58 VAL HG12 H 1 0.923 0 . 2 . . . . 58 VAL HG12 . 16202 1 677 . 1 1 58 58 VAL HG13 H 1 0.923 0 . 2 . . . . 58 VAL HG13 . 16202 1 678 . 1 1 58 58 VAL HG21 H 1 0.973 0 . 2 . . . . 58 VAL HG21 . 16202 1 679 . 1 1 58 58 VAL HG22 H 1 0.973 0 . 2 . . . . 58 VAL HG22 . 16202 1 680 . 1 1 58 58 VAL HG23 H 1 0.973 0 . 2 . . . . 58 VAL HG23 . 16202 1 681 . 1 1 58 58 VAL C C 13 174.050 0 . 1 . . . . 58 VAL C . 16202 1 682 . 1 1 58 58 VAL CA C 13 59.396 0 . 1 . . . . 58 VAL CA . 16202 1 683 . 1 1 58 58 VAL CB C 13 34.775 0 . 1 . . . . 58 VAL CB . 16202 1 684 . 1 1 58 58 VAL CG1 C 13 19.539 0 . 2 . . . . 58 VAL CG1 . 16202 1 685 . 1 1 58 58 VAL CG2 C 13 21.606 0 . 2 . . . . 58 VAL CG2 . 16202 1 686 . 1 1 58 58 VAL N N 15 112.311 0 . 1 . . . . 58 VAL N . 16202 1 687 . 1 1 59 59 SER H H 1 8.485 0 . 1 . . . . 59 SER HN . 16202 1 688 . 1 1 59 59 SER HA H 1 4.837 0 . 1 . . . . 59 SER HA . 16202 1 689 . 1 1 59 59 SER HB2 H 1 3.799 0 . 2 . . . . 59 SER HB1 . 16202 1 690 . 1 1 59 59 SER HB3 H 1 3.754 0 . 2 . . . . 59 SER HB2 . 16202 1 691 . 1 1 59 59 SER C C 13 173.588 0 . 1 . . . . 59 SER C . 16202 1 692 . 1 1 59 59 SER CA C 13 57.235 0 . 1 . . . . 59 SER CA . 16202 1 693 . 1 1 59 59 SER CB C 13 64.340 0 . 1 . . . . 59 SER CB . 16202 1 694 . 1 1 59 59 SER N N 15 116.839 0 . 1 . . . . 59 SER N . 16202 1 695 . 1 1 60 60 ILE H H 1 8.132 0 . 1 . . . . 60 ILE HN . 16202 1 696 . 1 1 60 60 ILE HA H 1 4.661 0 . 1 . . . . 60 ILE HA . 16202 1 697 . 1 1 60 60 ILE HB H 1 1.786 0 . 1 . . . . 60 ILE HB . 16202 1 698 . 1 1 60 60 ILE HD11 H 1 0.846 0 . 1 . . . . 60 ILE HD11 . 16202 1 699 . 1 1 60 60 ILE HD12 H 1 0.846 0 . 1 . . . . 60 ILE HD12 . 16202 1 700 . 1 1 60 60 ILE HD13 H 1 0.846 0 . 1 . . . . 60 ILE HD13 . 16202 1 701 . 1 1 60 60 ILE HG12 H 1 1.481 0 . 2 . . . . 60 ILE HG11 . 16202 1 702 . 1 1 60 60 ILE HG13 H 1 1.113 0 . 2 . . . . 60 ILE HG12 . 16202 1 703 . 1 1 60 60 ILE HG21 H 1 1.029 0 . 1 . . . . 60 ILE HG21 . 16202 1 704 . 1 1 60 60 ILE HG22 H 1 1.029 0 . 1 . . . . 60 ILE HG22 . 16202 1 705 . 1 1 60 60 ILE HG23 H 1 1.029 0 . 1 . . . . 60 ILE HG23 . 16202 1 706 . 1 1 60 60 ILE CA C 13 57.791 0 . 1 . . . . 60 ILE CA . 16202 1 707 . 1 1 60 60 ILE CB C 13 40.474 0 . 1 . . . . 60 ILE CB . 16202 1 708 . 1 1 60 60 ILE CD1 C 13 13.940 0 . 1 . . . . 60 ILE CD1 . 16202 1 709 . 1 1 60 60 ILE CG1 C 13 27.082 0 . 1 . . . . 60 ILE CG1 . 16202 1 710 . 1 1 60 60 ILE CG2 C 13 17.412 0 . 1 . . . . 60 ILE CG2 . 16202 1 711 . 1 1 60 60 ILE N N 15 125.434 0 . 1 . . . . 60 ILE N . 16202 1 712 . 1 1 61 61 PRO HA H 1 4.531 0 . 1 . . . . 61 PRO HA . 16202 1 713 . 1 1 61 61 PRO HB2 H 1 2.544 0 . 2 . . . . 61 PRO HB1 . 16202 1 714 . 1 1 61 61 PRO HB3 H 1 2.062 0 . 2 . . . . 61 PRO HB2 . 16202 1 715 . 1 1 61 61 PRO HD2 H 1 4.011 0 . 2 . . . . 61 PRO HD1 . 16202 1 716 . 1 1 61 61 PRO HD3 H 1 3.574 0 . 2 . . . . 61 PRO HD2 . 16202 1 717 . 1 1 61 61 PRO HG2 H 1 2.141 0 . 2 . . . . 61 PRO HG1 . 16202 1 718 . 1 1 61 61 PRO HG3 H 1 2.141 0 . 2 . . . . 61 PRO HG2 . 16202 1 719 . 1 1 61 61 PRO C C 13 177.493 0 . 1 . . . . 61 PRO C . 16202 1 720 . 1 1 61 61 PRO CA C 13 63.585 0 . 1 . . . . 61 PRO CA . 16202 1 721 . 1 1 61 61 PRO CB C 13 32.700 0 . 1 . . . . 61 PRO CB . 16202 1 722 . 1 1 61 61 PRO CD C 13 51.452 0 . 1 . . . . 61 PRO CD . 16202 1 723 . 1 1 61 61 PRO CG C 13 27.947 0 . 1 . . . . 61 PRO CG . 16202 1 724 . 1 1 62 62 ASP H H 1 8.822 0 . 1 . . . . 62 ASP HN . 16202 1 725 . 1 1 62 62 ASP HA H 1 4.457 0 . 1 . . . . 62 ASP HA . 16202 1 726 . 1 1 62 62 ASP HB2 H 1 2.830 0 . 2 . . . . 62 ASP HB1 . 16202 1 727 . 1 1 62 62 ASP HB3 H 1 2.750 0 . 2 . . . . 62 ASP HB2 . 16202 1 728 . 1 1 62 62 ASP C C 13 177.234 0 . 1 . . . . 62 ASP C . 16202 1 729 . 1 1 62 62 ASP CA C 13 57.235 0 . 1 . . . . 62 ASP CA . 16202 1 730 . 1 1 62 62 ASP CB C 13 40.640 0 . 1 . . . . 62 ASP CB . 16202 1 731 . 1 1 62 62 ASP N N 15 123.222 0 . 1 . . . . 62 ASP N . 16202 1 732 . 1 1 63 63 ASP H H 1 8.624 0 . 1 . . . . 63 ASP HN . 16202 1 733 . 1 1 63 63 ASP HA H 1 4.518 0 . 1 . . . . 63 ASP HA . 16202 1 734 . 1 1 63 63 ASP HB2 H 1 2.826 0 . 2 . . . . 63 ASP HB1 . 16202 1 735 . 1 1 63 63 ASP HB3 H 1 2.744 0 . 2 . . . . 63 ASP HB2 . 16202 1 736 . 1 1 63 63 ASP C C 13 177.197 0 . 1 . . . . 63 ASP C . 16202 1 737 . 1 1 63 63 ASP CA C 13 55.033 0 . 1 . . . . 63 ASP CA . 16202 1 738 . 1 1 63 63 ASP CB C 13 39.630 0 . 1 . . . . 63 ASP CB . 16202 1 739 . 1 1 63 63 ASP N N 15 116.468 0 . 1 . . . . 63 ASP N . 16202 1 740 . 1 1 64 64 VAL H H 1 7.400 0 . 1 . . . . 64 VAL HN . 16202 1 741 . 1 1 64 64 VAL HA H 1 3.824 0 . 1 . . . . 64 VAL HA . 16202 1 742 . 1 1 64 64 VAL HB H 1 2.210 0 . 1 . . . . 64 VAL HB . 16202 1 743 . 1 1 64 64 VAL HG11 H 1 0.978 0 . 2 . . . . 64 VAL HG11 . 16202 1 744 . 1 1 64 64 VAL HG12 H 1 0.978 0 . 2 . . . . 64 VAL HG12 . 16202 1 745 . 1 1 64 64 VAL HG13 H 1 0.978 0 . 2 . . . . 64 VAL HG13 . 16202 1 746 . 1 1 64 64 VAL HG21 H 1 1.033 0 . 2 . . . . 64 VAL HG21 . 16202 1 747 . 1 1 64 64 VAL HG22 H 1 1.033 0 . 2 . . . . 64 VAL HG22 . 16202 1 748 . 1 1 64 64 VAL HG23 H 1 1.033 0 . 2 . . . . 64 VAL HG23 . 16202 1 749 . 1 1 64 64 VAL C C 13 177.567 0 . 1 . . . . 64 VAL C . 16202 1 750 . 1 1 64 64 VAL CA C 13 65.036 0 . 1 . . . . 64 VAL CA . 16202 1 751 . 1 1 64 64 VAL CB C 13 32.378 0 . 1 . . . . 64 VAL CB . 16202 1 752 . 1 1 64 64 VAL CG1 C 13 21.226 0 . 2 . . . . 64 VAL CG1 . 16202 1 753 . 1 1 64 64 VAL CG2 C 13 21.907 0 . 2 . . . . 64 VAL CG2 . 16202 1 754 . 1 1 64 64 VAL N N 15 118.909 0 . 1 . . . . 64 VAL N . 16202 1 755 . 1 1 65 65 ALA H H 1 8.215 0 . 1 . . . . 65 ALA HN . 16202 1 756 . 1 1 65 65 ALA HA H 1 3.983 0 . 1 . . . . 65 ALA HA . 16202 1 757 . 1 1 65 65 ALA HB1 H 1 1.392 0 . 1 . . . . 65 ALA HB1 . 16202 1 758 . 1 1 65 65 ALA HB2 H 1 1.392 0 . 1 . . . . 65 ALA HB2 . 16202 1 759 . 1 1 65 65 ALA HB3 H 1 1.392 0 . 1 . . . . 65 ALA HB3 . 16202 1 760 . 1 1 65 65 ALA C C 13 177.933 0 . 1 . . . . 65 ALA C . 16202 1 761 . 1 1 65 65 ALA CA C 13 55.107 0 . 1 . . . . 65 ALA CA . 16202 1 762 . 1 1 65 65 ALA CB C 13 18.736 0 . 1 . . . . 65 ALA CB . 16202 1 763 . 1 1 65 65 ALA N N 15 122.189 0 . 1 . . . . 65 ALA N . 16202 1 764 . 1 1 66 66 GLY H H 1 8.026 0 . 1 . . . . 66 GLY HN . 16202 1 765 . 1 1 66 66 GLY HA2 H 1 4.114 0 . 2 . . . . 66 GLY HA1 . 16202 1 766 . 1 1 66 66 GLY HA3 H 1 3.883 0 . 2 . . . . 66 GLY HA2 . 16202 1 767 . 1 1 66 66 GLY C C 13 174.301 0 . 1 . . . . 66 GLY C . 16202 1 768 . 1 1 66 66 GLY CA C 13 45.895 0 . 1 . . . . 66 GLY CA . 16202 1 769 . 1 1 66 66 GLY N N 15 100.167 0 . 1 . . . . 66 GLY N . 16202 1 770 . 1 1 67 67 ARG H H 1 7.473 0 . 1 . . . . 67 ARG HN . 16202 1 771 . 1 1 67 67 ARG HA H 1 4.626 0 . 1 . . . . 67 ARG HA . 16202 1 772 . 1 1 67 67 ARG HB2 H 1 2.081 0 . 2 . . . . 67 ARG HB1 . 16202 1 773 . 1 1 67 67 ARG HB3 H 1 1.861 0 . 2 . . . . 67 ARG HB2 . 16202 1 774 . 1 1 67 67 ARG HD2 H 1 3.272 0 . 2 . . . . 67 ARG HD1 . 16202 1 775 . 1 1 67 67 ARG HD3 H 1 3.272 0 . 2 . . . . 67 ARG HD2 . 16202 1 776 . 1 1 67 67 ARG HE H 1 7.393 0 . 1 . . . . 67 ARG HE . 16202 1 777 . 1 1 67 67 ARG HG2 H 1 1.753 0 . 2 . . . . 67 ARG HG1 . 16202 1 778 . 1 1 67 67 ARG HG3 H 1 1.753 0 . 2 . . . . 67 ARG HG2 . 16202 1 779 . 1 1 67 67 ARG C C 13 176.439 0 . 1 . . . . 67 ARG C . 16202 1 780 . 1 1 67 67 ARG CA C 13 55.691 0 . 1 . . . . 67 ARG CA . 16202 1 781 . 1 1 67 67 ARG CB C 13 31.864 0 . 1 . . . . 67 ARG CB . 16202 1 782 . 1 1 67 67 ARG CD C 13 43.803 0 . 1 . . . . 67 ARG CD . 16202 1 783 . 1 1 67 67 ARG CG C 13 27.455 0 . 1 . . . . 67 ARG CG . 16202 1 784 . 1 1 67 67 ARG N N 15 116.605 0 . 1 . . . . 67 ARG N . 16202 1 785 . 1 1 67 67 ARG NE N 15 85.096 0 . 1 . . . . 67 ARG NE . 16202 1 786 . 1 1 68 68 VAL H H 1 7.296 0 . 1 . . . . 68 VAL HN . 16202 1 787 . 1 1 68 68 VAL HA H 1 4.442 0 . 1 . . . . 68 VAL HA . 16202 1 788 . 1 1 68 68 VAL HB H 1 2.409 0 . 1 . . . . 68 VAL HB . 16202 1 789 . 1 1 68 68 VAL HG11 H 1 1.135 0 . 2 . . . . 68 VAL HG11 . 16202 1 790 . 1 1 68 68 VAL HG12 H 1 1.135 0 . 2 . . . . 68 VAL HG12 . 16202 1 791 . 1 1 68 68 VAL HG13 H 1 1.135 0 . 2 . . . . 68 VAL HG13 . 16202 1 792 . 1 1 68 68 VAL HG21 H 1 1.214 0 . 2 . . . . 68 VAL HG21 . 16202 1 793 . 1 1 68 68 VAL HG22 H 1 1.214 0 . 2 . . . . 68 VAL HG22 . 16202 1 794 . 1 1 68 68 VAL HG23 H 1 1.214 0 . 2 . . . . 68 VAL HG23 . 16202 1 795 . 1 1 68 68 VAL C C 13 175.148 0 . 1 . . . . 68 VAL C . 16202 1 796 . 1 1 68 68 VAL CA C 13 61.824 0 . 1 . . . . 68 VAL CA . 16202 1 797 . 1 1 68 68 VAL CB C 13 33.415 0 . 1 . . . . 68 VAL CB . 16202 1 798 . 1 1 68 68 VAL CG1 C 13 23.221 0 . 2 . . . . 68 VAL CG1 . 16202 1 799 . 1 1 68 68 VAL CG2 C 13 20.361 0 . 2 . . . . 68 VAL CG2 . 16202 1 800 . 1 1 68 68 VAL N N 15 114.800 0 . 1 . . . . 68 VAL N . 16202 1 801 . 1 1 69 69 ASP H H 1 9.088 0 . 1 . . . . 69 ASP HN . 16202 1 802 . 1 1 69 69 ASP HA H 1 5.268 0 . 1 . . . . 69 ASP HA . 16202 1 803 . 1 1 69 69 ASP HB2 H 1 3.015 0 . 2 . . . . 69 ASP HB1 . 16202 1 804 . 1 1 69 69 ASP HB3 H 1 2.885 0 . 2 . . . . 69 ASP HB2 . 16202 1 805 . 1 1 69 69 ASP C C 13 176.779 0 . 1 . . . . 69 ASP C . 16202 1 806 . 1 1 69 69 ASP CA C 13 55.704 0 . 1 . . . . 69 ASP CA . 16202 1 807 . 1 1 69 69 ASP CB C 13 44.194 0 . 1 . . . . 69 ASP CB . 16202 1 808 . 1 1 69 69 ASP N N 15 120.559 0 . 1 . . . . 69 ASP N . 16202 1 809 . 1 1 70 70 THR H H 1 7.471 0 . 1 . . . . 70 THR HN . 16202 1 810 . 1 1 70 70 THR HA H 1 4.961 0 . 1 . . . . 70 THR HA . 16202 1 811 . 1 1 70 70 THR HB H 1 4.630 0 . 1 . . . . 70 THR HB . 16202 1 812 . 1 1 70 70 THR HG21 H 1 1.077 0 . 1 . . . . 70 THR HG21 . 16202 1 813 . 1 1 70 70 THR HG22 H 1 1.077 0 . 1 . . . . 70 THR HG22 . 16202 1 814 . 1 1 70 70 THR HG23 H 1 1.077 0 . 1 . . . . 70 THR HG23 . 16202 1 815 . 1 1 70 70 THR CA C 13 57.805 0 . 1 . . . . 70 THR CA . 16202 1 816 . 1 1 70 70 THR CB C 13 71.421 0 . 1 . . . . 70 THR CB . 16202 1 817 . 1 1 70 70 THR CG2 C 13 21.684 0 . 1 . . . . 70 THR CG2 . 16202 1 818 . 1 1 70 70 THR N N 15 107.947 0 . 1 . . . . 70 THR N . 16202 1 819 . 1 1 71 71 PRO HA H 1 4.231 0 . 1 . . . . 71 PRO HA . 16202 1 820 . 1 1 71 71 PRO HB2 H 1 2.250 0 . 2 . . . . 71 PRO HB1 . 16202 1 821 . 1 1 71 71 PRO HB3 H 1 2.015 0 . 2 . . . . 71 PRO HB2 . 16202 1 822 . 1 1 71 71 PRO HD2 H 1 4.029 0 . 2 . . . . 71 PRO HD1 . 16202 1 823 . 1 1 71 71 PRO HD3 H 1 2.809 0 . 2 . . . . 71 PRO HD2 . 16202 1 824 . 1 1 71 71 PRO HG2 H 1 2.179 0 . 2 . . . . 71 PRO HG1 . 16202 1 825 . 1 1 71 71 PRO HG3 H 1 1.312 0 . 2 . . . . 71 PRO HG2 . 16202 1 826 . 1 1 71 71 PRO C C 13 177.369 0 . 1 . . . . 71 PRO C . 16202 1 827 . 1 1 71 71 PRO CA C 13 65.820 0 . 1 . . . . 71 PRO CA . 16202 1 828 . 1 1 71 71 PRO CB C 13 32.644 0 . 1 . . . . 71 PRO CB . 16202 1 829 . 1 1 71 71 PRO CD C 13 51.885 0 . 1 . . . . 71 PRO CD . 16202 1 830 . 1 1 71 71 PRO CG C 13 26.731 0 . 1 . . . . 71 PRO CG . 16202 1 831 . 1 1 72 72 ARG H H 1 8.995 0 . 1 . . . . 72 ARG HN . 16202 1 832 . 1 1 72 72 ARG HA H 1 3.610 0 . 1 . . . . 72 ARG HA . 16202 1 833 . 1 1 72 72 ARG HB2 H 1 1.874 0 . 2 . . . . 72 ARG HB1 . 16202 1 834 . 1 1 72 72 ARG HB3 H 1 1.607 0 . 2 . . . . 72 ARG HB2 . 16202 1 835 . 1 1 72 72 ARG HD2 H 1 3.496 0 . 2 . . . . 72 ARG HD1 . 16202 1 836 . 1 1 72 72 ARG HD3 H 1 3.021 0 . 2 . . . . 72 ARG HD2 . 16202 1 837 . 1 1 72 72 ARG HE H 1 9.067 0 . 1 . . . . 72 ARG HE . 16202 1 838 . 1 1 72 72 ARG HG2 H 1 1.666 0 . 2 . . . . 72 ARG HG1 . 16202 1 839 . 1 1 72 72 ARG HG3 H 1 1.514 0 . 2 . . . . 72 ARG HG2 . 16202 1 840 . 1 1 72 72 ARG HH11 H 1 6.889 0 . 2 . . . . 72 ARG HH11 . 16202 1 841 . 1 1 72 72 ARG HH12 H 1 6.889 0 . 2 . . . . 72 ARG HH12 . 16202 1 842 . 1 1 72 72 ARG HH21 H 1 6.889 0 . 2 . . . . 72 ARG HH21 . 16202 1 843 . 1 1 72 72 ARG HH22 H 1 6.889 0 . 2 . . . . 72 ARG HH22 . 16202 1 844 . 1 1 72 72 ARG C C 13 177.577 0 . 1 . . . . 72 ARG C . 16202 1 845 . 1 1 72 72 ARG CA C 13 60.280 0 . 1 . . . . 72 ARG CA . 16202 1 846 . 1 1 72 72 ARG CB C 13 30.526 0 . 1 . . . . 72 ARG CB . 16202 1 847 . 1 1 72 72 ARG CD C 13 42.910 0 . 1 . . . . 72 ARG CD . 16202 1 848 . 1 1 72 72 ARG CG C 13 27.589 0 . 1 . . . . 72 ARG CG . 16202 1 849 . 1 1 72 72 ARG N N 15 117.651 0 . 1 . . . . 72 ARG N . 16202 1 850 . 1 1 72 72 ARG NE N 15 83.504 0 . 1 . . . . 72 ARG NE . 16202 1 851 . 1 1 72 72 ARG NH1 N 15 71.221 0 . 2 . . . . 72 ARG NH1 . 16202 1 852 . 1 1 72 72 ARG NH2 N 15 71.221 0 . 2 . . . . 72 ARG NH2 . 16202 1 853 . 1 1 73 73 GLU H H 1 7.836 0 . 1 . . . . 73 GLU HN . 16202 1 854 . 1 1 73 73 GLU HA H 1 4.235 0 . 1 . . . . 73 GLU HA . 16202 1 855 . 1 1 73 73 GLU HB2 H 1 2.472 0 . 2 . . . . 73 GLU HB1 . 16202 1 856 . 1 1 73 73 GLU HB3 H 1 2.267 0 . 2 . . . . 73 GLU HB2 . 16202 1 857 . 1 1 73 73 GLU HG2 H 1 2.643 0 . 2 . . . . 73 GLU HG1 . 16202 1 858 . 1 1 73 73 GLU HG3 H 1 2.507 0 . 2 . . . . 73 GLU HG2 . 16202 1 859 . 1 1 73 73 GLU C C 13 180.098 0 . 1 . . . . 73 GLU C . 16202 1 860 . 1 1 73 73 GLU CA C 13 59.105 0 . 1 . . . . 73 GLU CA . 16202 1 861 . 1 1 73 73 GLU CB C 13 29.902 0 . 1 . . . . 73 GLU CB . 16202 1 862 . 1 1 73 73 GLU CG C 13 36.484 0 . 1 . . . . 73 GLU CG . 16202 1 863 . 1 1 73 73 GLU N N 15 116.499 0 . 1 . . . . 73 GLU N . 16202 1 864 . 1 1 74 74 LEU H H 1 7.707 0 . 1 . . . . 74 LEU HN . 16202 1 865 . 1 1 74 74 LEU HA H 1 4.310 0 . 1 . . . . 74 LEU HA . 16202 1 866 . 1 1 74 74 LEU HB2 H 1 2.423 0 . 2 . . . . 74 LEU HB1 . 16202 1 867 . 1 1 74 74 LEU HB3 H 1 1.702 0 . 2 . . . . 74 LEU HB2 . 16202 1 868 . 1 1 74 74 LEU HD11 H 1 1.069 0 . 2 . . . . 74 LEU HD11 . 16202 1 869 . 1 1 74 74 LEU HD12 H 1 1.069 0 . 2 . . . . 74 LEU HD12 . 16202 1 870 . 1 1 74 74 LEU HD13 H 1 1.069 0 . 2 . . . . 74 LEU HD13 . 16202 1 871 . 1 1 74 74 LEU HD21 H 1 1.069 0 . 2 . . . . 74 LEU HD21 . 16202 1 872 . 1 1 74 74 LEU HD22 H 1 1.069 0 . 2 . . . . 74 LEU HD22 . 16202 1 873 . 1 1 74 74 LEU HD23 H 1 1.069 0 . 2 . . . . 74 LEU HD23 . 16202 1 874 . 1 1 74 74 LEU HG H 1 0.982 0 . 1 . . . . 74 LEU HG . 16202 1 875 . 1 1 74 74 LEU C C 13 176.989 0 . 1 . . . . 74 LEU C . 16202 1 876 . 1 1 74 74 LEU CA C 13 58.217 0 . 1 . . . . 74 LEU CA . 16202 1 877 . 1 1 74 74 LEU CB C 13 42.211 0 . 1 . . . . 74 LEU CB . 16202 1 878 . 1 1 74 74 LEU CD1 C 13 22.456 0 . 2 . . . . 74 LEU CD1 . 16202 1 879 . 1 1 74 74 LEU CD2 C 13 22.456 0 . 2 . . . . 74 LEU CD2 . 16202 1 880 . 1 1 74 74 LEU CG C 13 26.307 0 . 1 . . . . 74 LEU CG . 16202 1 881 . 1 1 74 74 LEU N N 15 120.405 0 . 1 . . . . 74 LEU N . 16202 1 882 . 1 1 75 75 LEU H H 1 8.727 0 . 1 . . . . 75 LEU HN . 16202 1 883 . 1 1 75 75 LEU HA H 1 3.891 0 . 1 . . . . 75 LEU HA . 16202 1 884 . 1 1 75 75 LEU HB2 H 1 2.196 0 . 2 . . . . 75 LEU HB1 . 16202 1 885 . 1 1 75 75 LEU HB3 H 1 1.550 0 . 2 . . . . 75 LEU HB2 . 16202 1 886 . 1 1 75 75 LEU HD11 H 1 0.795 0 . 2 . . . . 75 LEU HD11 . 16202 1 887 . 1 1 75 75 LEU HD12 H 1 0.795 0 . 2 . . . . 75 LEU HD12 . 16202 1 888 . 1 1 75 75 LEU HD13 H 1 0.795 0 . 2 . . . . 75 LEU HD13 . 16202 1 889 . 1 1 75 75 LEU HD21 H 1 0.876 0 . 2 . . . . 75 LEU HD21 . 16202 1 890 . 1 1 75 75 LEU HD22 H 1 0.876 0 . 2 . . . . 75 LEU HD22 . 16202 1 891 . 1 1 75 75 LEU HD23 H 1 0.876 0 . 2 . . . . 75 LEU HD23 . 16202 1 892 . 1 1 75 75 LEU HG H 1 1.692 0 . 1 . . . . 75 LEU HG . 16202 1 893 . 1 1 75 75 LEU C C 13 178.094 0 . 1 . . . . 75 LEU C . 16202 1 894 . 1 1 75 75 LEU CA C 13 58.431 0 . 1 . . . . 75 LEU CA . 16202 1 895 . 1 1 75 75 LEU CB C 13 42.396 0 . 1 . . . . 75 LEU CB . 16202 1 896 . 1 1 75 75 LEU CD1 C 13 24.814 0 . 2 . . . . 75 LEU CD1 . 16202 1 897 . 1 1 75 75 LEU CD2 C 13 26.462 0 . 2 . . . . 75 LEU CD2 . 16202 1 898 . 1 1 75 75 LEU CG C 13 26.486 0 . 1 . . . . 75 LEU CG . 16202 1 899 . 1 1 75 75 LEU N N 15 121.064 0 . 1 . . . . 75 LEU N . 16202 1 900 . 1 1 76 76 ASP H H 1 8.693 0 . 1 . . . . 76 ASP HN . 16202 1 901 . 1 1 76 76 ASP HA H 1 4.493 0 . 1 . . . . 76 ASP HA . 16202 1 902 . 1 1 76 76 ASP HB2 H 1 2.776 0 . 2 . . . . 76 ASP HB1 . 16202 1 903 . 1 1 76 76 ASP HB3 H 1 2.721 0 . 2 . . . . 76 ASP HB2 . 16202 1 904 . 1 1 76 76 ASP C C 13 180.052 0 . 1 . . . . 76 ASP C . 16202 1 905 . 1 1 76 76 ASP CA C 13 57.336 0 . 1 . . . . 76 ASP CA . 16202 1 906 . 1 1 76 76 ASP CB C 13 39.935 0 . 1 . . . . 76 ASP CB . 16202 1 907 . 1 1 76 76 ASP N N 15 117.526 0 . 1 . . . . 76 ASP N . 16202 1 908 . 1 1 77 77 LEU H H 1 8.007 0 . 1 . . . . 77 LEU HN . 16202 1 909 . 1 1 77 77 LEU HA H 1 4.277 0 . 1 . . . . 77 LEU HA . 16202 1 910 . 1 1 77 77 LEU HB2 H 1 2.032 0 . 2 . . . . 77 LEU HB1 . 16202 1 911 . 1 1 77 77 LEU HB3 H 1 1.911 0 . 2 . . . . 77 LEU HB2 . 16202 1 912 . 1 1 77 77 LEU HD11 H 1 0.965 0 . 2 . . . . 77 LEU HD11 . 16202 1 913 . 1 1 77 77 LEU HD12 H 1 0.965 0 . 2 . . . . 77 LEU HD12 . 16202 1 914 . 1 1 77 77 LEU HD13 H 1 0.965 0 . 2 . . . . 77 LEU HD13 . 16202 1 915 . 1 1 77 77 LEU HD21 H 1 0.965 0 . 2 . . . . 77 LEU HD21 . 16202 1 916 . 1 1 77 77 LEU HD22 H 1 0.965 0 . 2 . . . . 77 LEU HD22 . 16202 1 917 . 1 1 77 77 LEU HD23 H 1 0.965 0 . 2 . . . . 77 LEU HD23 . 16202 1 918 . 1 1 77 77 LEU HG H 1 1.827 0 . 1 . . . . 77 LEU HG . 16202 1 919 . 1 1 77 77 LEU C C 13 179.826 0 . 1 . . . . 77 LEU C . 16202 1 920 . 1 1 77 77 LEU CA C 13 58.333 0 . 1 . . . . 77 LEU CA . 16202 1 921 . 1 1 77 77 LEU CB C 13 42.867 0 . 1 . . . . 77 LEU CB . 16202 1 922 . 1 1 77 77 LEU CD1 C 13 25.207 0 . 2 . . . . 77 LEU CD1 . 16202 1 923 . 1 1 77 77 LEU CD2 C 13 25.207 0 . 2 . . . . 77 LEU CD2 . 16202 1 924 . 1 1 77 77 LEU CG C 13 27.056 0 . 1 . . . . 77 LEU CG . 16202 1 925 . 1 1 77 77 LEU N N 15 122.945 0 . 1 . . . . 77 LEU N . 16202 1 926 . 1 1 78 78 ILE H H 1 8.273 0 . 1 . . . . 78 ILE HN . 16202 1 927 . 1 1 78 78 ILE HA H 1 3.744 0 . 1 . . . . 78 ILE HA . 16202 1 928 . 1 1 78 78 ILE HB H 1 1.941 0 . 1 . . . . 78 ILE HB . 16202 1 929 . 1 1 78 78 ILE HD11 H 1 0.799 0 . 1 . . . . 78 ILE HD11 . 16202 1 930 . 1 1 78 78 ILE HD12 H 1 0.799 0 . 1 . . . . 78 ILE HD12 . 16202 1 931 . 1 1 78 78 ILE HD13 H 1 0.799 0 . 1 . . . . 78 ILE HD13 . 16202 1 932 . 1 1 78 78 ILE HG12 H 1 1.732 0 . 2 . . . . 78 ILE HG11 . 16202 1 933 . 1 1 78 78 ILE HG13 H 1 1.288 0 . 2 . . . . 78 ILE HG12 . 16202 1 934 . 1 1 78 78 ILE HG21 H 1 0.872 0 . 1 . . . . 78 ILE HG21 . 16202 1 935 . 1 1 78 78 ILE HG22 H 1 0.872 0 . 1 . . . . 78 ILE HG22 . 16202 1 936 . 1 1 78 78 ILE HG23 H 1 0.872 0 . 1 . . . . 78 ILE HG23 . 16202 1 937 . 1 1 78 78 ILE C C 13 177.672 0 . 1 . . . . 78 ILE C . 16202 1 938 . 1 1 78 78 ILE CA C 13 64.705 0 . 1 . . . . 78 ILE CA . 16202 1 939 . 1 1 78 78 ILE CB C 13 37.381 0 . 1 . . . . 78 ILE CB . 16202 1 940 . 1 1 78 78 ILE CD1 C 13 13.374 0 . 1 . . . . 78 ILE CD1 . 16202 1 941 . 1 1 78 78 ILE CG1 C 13 28.905 0 . 1 . . . . 78 ILE CG1 . 16202 1 942 . 1 1 78 78 ILE CG2 C 13 17.459 0 . 1 . . . . 78 ILE CG2 . 16202 1 943 . 1 1 78 78 ILE N N 15 119.745 0 . 1 . . . . 78 ILE N . 16202 1 944 . 1 1 79 79 ASN H H 1 8.878 0 . 1 . . . . 79 ASN HN . 16202 1 945 . 1 1 79 79 ASN HA H 1 4.908 0 . 1 . . . . 79 ASN HA . 16202 1 946 . 1 1 79 79 ASN HB2 H 1 3.095 0 . 2 . . . . 79 ASN HB1 . 16202 1 947 . 1 1 79 79 ASN HB3 H 1 2.771 0 . 2 . . . . 79 ASN HB2 . 16202 1 948 . 1 1 79 79 ASN HD21 H 1 7.325 0 . 2 . . . . 79 ASN HD21 . 16202 1 949 . 1 1 79 79 ASN HD22 H 1 7.670 0 . 2 . . . . 79 ASN HD22 . 16202 1 950 . 1 1 79 79 ASN C C 13 179.445 0 . 1 . . . . 79 ASN C . 16202 1 951 . 1 1 79 79 ASN CA C 13 55.429 0 . 1 . . . . 79 ASN CA . 16202 1 952 . 1 1 79 79 ASN CB C 13 37.284 0 . 1 . . . . 79 ASN CB . 16202 1 953 . 1 1 79 79 ASN N N 15 117.876 0 . 1 . . . . 79 ASN N . 16202 1 954 . 1 1 79 79 ASN ND2 N 15 107.696 0 . 1 . . . . 79 ASN ND2 . 16202 1 955 . 1 1 80 80 GLY H H 1 8.419 0 . 1 . . . . 80 GLY HN . 16202 1 956 . 1 1 80 80 GLY HA2 H 1 4.025 0 . 2 . . . . 80 GLY HA1 . 16202 1 957 . 1 1 80 80 GLY HA3 H 1 4.024 0 . 2 . . . . 80 GLY HA2 . 16202 1 958 . 1 1 80 80 GLY C C 13 175.718 0 . 1 . . . . 80 GLY C . 16202 1 959 . 1 1 80 80 GLY CA C 13 47.062 0 . 1 . . . . 80 GLY CA . 16202 1 960 . 1 1 80 80 GLY N N 15 110.062 0 . 1 . . . . 80 GLY N . 16202 1 961 . 1 1 81 81 ALA H H 1 7.583 0 . 1 . . . . 81 ALA HN . 16202 1 962 . 1 1 81 81 ALA HA H 1 4.461 0 . 1 . . . . 81 ALA HA . 16202 1 963 . 1 1 81 81 ALA HB1 H 1 1.630 0 . 1 . . . . 81 ALA HB1 . 16202 1 964 . 1 1 81 81 ALA HB2 H 1 1.630 0 . 1 . . . . 81 ALA HB2 . 16202 1 965 . 1 1 81 81 ALA HB3 H 1 1.630 0 . 1 . . . . 81 ALA HB3 . 16202 1 966 . 1 1 81 81 ALA C C 13 180.493 0 . 1 . . . . 81 ALA C . 16202 1 967 . 1 1 81 81 ALA CA C 13 54.259 0 . 1 . . . . 81 ALA CA . 16202 1 968 . 1 1 81 81 ALA CB C 13 18.648 0 . 1 . . . . 81 ALA CB . 16202 1 969 . 1 1 81 81 ALA N N 15 124.040 0 . 1 . . . . 81 ALA N . 16202 1 970 . 1 1 82 82 LEU H H 1 8.275 0 . 1 . . . . 82 LEU HN . 16202 1 971 . 1 1 82 82 LEU HA H 1 4.215 0 . 1 . . . . 82 LEU HA . 16202 1 972 . 1 1 82 82 LEU HB2 H 1 2.011 0 . 2 . . . . 82 LEU HB1 . 16202 1 973 . 1 1 82 82 LEU HB3 H 1 1.559 0 . 2 . . . . 82 LEU HB2 . 16202 1 974 . 1 1 82 82 LEU HD11 H 1 0.984 0 . 2 . . . . 82 LEU HD11 . 16202 1 975 . 1 1 82 82 LEU HD12 H 1 0.984 0 . 2 . . . . 82 LEU HD12 . 16202 1 976 . 1 1 82 82 LEU HD13 H 1 0.984 0 . 2 . . . . 82 LEU HD13 . 16202 1 977 . 1 1 82 82 LEU HD21 H 1 0.987 0 . 2 . . . . 82 LEU HD21 . 16202 1 978 . 1 1 82 82 LEU HD22 H 1 0.987 0 . 2 . . . . 82 LEU HD22 . 16202 1 979 . 1 1 82 82 LEU HD23 H 1 0.987 0 . 2 . . . . 82 LEU HD23 . 16202 1 980 . 1 1 82 82 LEU HG H 1 1.844 0 . 1 . . . . 82 LEU HG . 16202 1 981 . 1 1 82 82 LEU C C 13 178.771 0 . 1 . . . . 82 LEU C . 16202 1 982 . 1 1 82 82 LEU CA C 13 56.924 0 . 1 . . . . 82 LEU CA . 16202 1 983 . 1 1 82 82 LEU CB C 13 42.624 0 . 1 . . . . 82 LEU CB . 16202 1 984 . 1 1 82 82 LEU CD1 C 13 26.075 0 . 2 . . . . 82 LEU CD1 . 16202 1 985 . 1 1 82 82 LEU CD2 C 13 23.865 0 . 2 . . . . 82 LEU CD2 . 16202 1 986 . 1 1 82 82 LEU CG C 13 27.155 0 . 1 . . . . 82 LEU CG . 16202 1 987 . 1 1 82 82 LEU N N 15 119.929 0 . 1 . . . . 82 LEU N . 16202 1 988 . 1 1 83 83 ALA H H 1 7.956 0 . 1 . . . . 83 ALA HN . 16202 1 989 . 1 1 83 83 ALA HA H 1 4.283 0 . 1 . . . . 83 ALA HA . 16202 1 990 . 1 1 83 83 ALA HB1 H 1 1.605 0 . 1 . . . . 83 ALA HB1 . 16202 1 991 . 1 1 83 83 ALA HB2 H 1 1.605 0 . 1 . . . . 83 ALA HB2 . 16202 1 992 . 1 1 83 83 ALA HB3 H 1 1.605 0 . 1 . . . . 83 ALA HB3 . 16202 1 993 . 1 1 83 83 ALA C C 13 178.666 0 . 1 . . . . 83 ALA C . 16202 1 994 . 1 1 83 83 ALA CA C 13 53.984 0 . 1 . . . . 83 ALA CA . 16202 1 995 . 1 1 83 83 ALA CB C 13 18.886 0 . 1 . . . . 83 ALA CB . 16202 1 996 . 1 1 83 83 ALA N N 15 121.320 0 . 1 . . . . 83 ALA N . 16202 1 997 . 1 1 84 84 GLU H H 1 7.745 0 . 1 . . . . 84 GLU HN . 16202 1 998 . 1 1 84 84 GLU HA H 1 4.393 0 . 1 . . . . 84 GLU HA . 16202 1 999 . 1 1 84 84 GLU HB2 H 1 2.280 0 . 2 . . . . 84 GLU HB1 . 16202 1 1000 . 1 1 84 84 GLU HB3 H 1 2.127 0 . 2 . . . . 84 GLU HB2 . 16202 1 1001 . 1 1 84 84 GLU HG2 H 1 2.541 0 . 2 . . . . 84 GLU HG1 . 16202 1 1002 . 1 1 84 84 GLU HG3 H 1 2.470 0 . 2 . . . . 84 GLU HG2 . 16202 1 1003 . 1 1 84 84 GLU C C 13 176.282 0 . 1 . . . . 84 GLU C . 16202 1 1004 . 1 1 84 84 GLU CA C 13 56.603 0 . 1 . . . . 84 GLU CA . 16202 1 1005 . 1 1 84 84 GLU CB C 13 30.088 0 . 1 . . . . 84 GLU CB . 16202 1 1006 . 1 1 84 84 GLU CG C 13 35.903 0 . 1 . . . . 84 GLU CG . 16202 1 1007 . 1 1 84 84 GLU N N 15 117.058 0 . 1 . . . . 84 GLU N . 16202 1 1008 . 1 1 85 85 ALA H H 1 7.826 0 . 1 . . . . 85 ALA HN . 16202 1 1009 . 1 1 85 85 ALA HA H 1 4.476 0 . 1 . . . . 85 ALA HA . 16202 1 1010 . 1 1 85 85 ALA HB1 H 1 1.572 0 . 1 . . . . 85 ALA HB1 . 16202 1 1011 . 1 1 85 85 ALA HB2 H 1 1.572 0 . 1 . . . . 85 ALA HB2 . 16202 1 1012 . 1 1 85 85 ALA HB3 H 1 1.572 0 . 1 . . . . 85 ALA HB3 . 16202 1 1013 . 1 1 85 85 ALA C C 13 176.526 0 . 1 . . . . 85 ALA C . 16202 1 1014 . 1 1 85 85 ALA CA C 13 52.488 0 . 1 . . . . 85 ALA CA . 16202 1 1015 . 1 1 85 85 ALA CB C 13 19.488 0 . 1 . . . . 85 ALA CB . 16202 1 1016 . 1 1 85 85 ALA N N 15 124.163 0 . 1 . . . . 85 ALA N . 16202 1 1017 . 1 1 86 86 ALA H H 1 7.971 0 . 1 . . . . 86 ALA HN . 16202 1 1018 . 1 1 86 86 ALA HA H 1 4.226 0 . 1 . . . . 86 ALA HA . 16202 1 1019 . 1 1 86 86 ALA HB1 H 1 1.483 0 . 1 . . . . 86 ALA HB1 . 16202 1 1020 . 1 1 86 86 ALA HB2 H 1 1.483 0 . 1 . . . . 86 ALA HB2 . 16202 1 1021 . 1 1 86 86 ALA HB3 H 1 1.483 0 . 1 . . . . 86 ALA HB3 . 16202 1 1022 . 1 1 86 86 ALA CA C 13 54.245 0 . 1 . . . . 86 ALA CA . 16202 1 1023 . 1 1 86 86 ALA CB C 13 20.092 0 . 1 . . . . 86 ALA CB . 16202 1 1024 . 1 1 86 86 ALA N N 15 129.196 0 . 1 . . . . 86 ALA N . 16202 1 1025 . 2 2 1 1 SXV H1A H 1 2.838 0 . 1 . . . . 42 SER H1A . 16202 1 1026 . 2 2 1 1 SXV H1B H 1 2.838 0 . 1 . . . . 42 SER H1B . 16202 1 1027 . 2 2 1 1 SXV H2A H 1 2.963 0 . 1 . . . . 42 SER H2A . 16202 1 1028 . 2 2 1 1 SXV H2B H 1 2.963 0 . 1 . . . . 42 SER H2B . 16202 1 1029 . 2 2 1 1 SXV H4A H 1 2.301 0 . 1 . . . . 42 SER H4A . 16202 1 1030 . 2 2 1 1 SXV H4B H 1 2.301 0 . 1 . . . . 42 SER H4B . 16202 1 1031 . 2 2 1 1 SXV H4C H 1 2.301 0 . 1 . . . . 42 SER H4C . 16202 1 1032 . 2 2 1 1 SXV H28A H 1 3.464 0 . 2 . . . . 42 SER H28A . 16202 1 1033 . 2 2 1 1 SXV H28B H 1 3.910 0 . 2 . . . . 42 SER H28B . 16202 1 1034 . 2 2 1 1 SXV H30A H 1 0.940 0 . 2 . . . . 42 SER H30A . 16202 1 1035 . 2 2 1 1 SXV H30B H 1 0.940 0 . 2 . . . . 42 SER H30B . 16202 1 1036 . 2 2 1 1 SXV H30C H 1 0.940 0 . 2 . . . . 42 SER H30C . 16202 1 1037 . 2 2 1 1 SXV H31A H 1 1.076 0 . 2 . . . . 42 SER H31A . 16202 1 1038 . 2 2 1 1 SXV H31B H 1 1.076 0 . 2 . . . . 42 SER H31B . 16202 1 1039 . 2 2 1 1 SXV H31C H 1 1.076 0 . 2 . . . . 42 SER H31C . 16202 1 1040 . 2 2 1 1 SXV H32A H 1 4.119 0 . 1 . . . . 42 SER H32A . 16202 1 1041 . 2 2 1 1 SXV H36A H 1 8.113 0 . 1 . . . . 42 SER H36A . 16202 1 1042 . 2 2 1 1 SXV H37A H 1 3.569 0 . 2 . . . . 42 SER H37A . 16202 1 1043 . 2 2 1 1 SXV H37B H 1 3.628 0 . 2 . . . . 42 SER H37B . 16202 1 1044 . 2 2 1 1 SXV H38A H 1 2.591 0 . 1 . . . . 42 SER H38A . 16202 1 1045 . 2 2 1 1 SXV H38B H 1 2.591 0 . 1 . . . . 42 SER H38B . 16202 1 1046 . 2 2 1 1 SXV H41A H 1 8.273 0 . 1 . . . . 42 SER H41A . 16202 1 1047 . 2 2 1 1 SXV H42A H 1 3.467 0 . 1 . . . . 42 SER H42A . 16202 1 1048 . 2 2 1 1 SXV H42B H 1 3.467 0 . 1 . . . . 42 SER H42B . 16202 1 1049 . 2 2 1 1 SXV H43A H 1 2.766 0 . 1 . . . . 42 SER H43A . 16202 1 1050 . 2 2 1 1 SXV H43B H 1 2.766 0 . 1 . . . . 42 SER H43B . 16202 1 stop_ save_