data_19256 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19256 _Entry.Title ; NMR assignments and backbone amide relaxation data (T1-T2) for the complex of the FimH adhesin carbohydrate-binding domain with heptyl-mannose ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-22 _Entry.Accession_date 2013-05-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sophie Vanwetswinkel . . . 19256 2 N. 'Van Nuland' . A. . 19256 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' . 19256 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . VANWETSWINKELGroup . 19256 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bacterial adhesin' . 19256 carbohydrate . 19256 'CELL ADHESION' . 19256 NMR . 19256 'urinary tract infection' . 19256 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19256 heteronucl_T1_relaxation 1 19256 heteronucl_T2_relaxation 1 19256 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 622 19256 '15N chemical shifts' 171 19256 '1H chemical shifts' 1006 19256 'T1 relaxation values' 131 19256 'T2 relaxation values' 127 19256 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-03-04 2013-05-22 update author 'update entry citation' 19256 1 . . 2014-02-13 2013-05-22 original author 'original release' 19256 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19066 'FimH adhesin carbohydrate-binding domain' 19256 BMRB 19254 'FimH Y48A mutant - Heptyl-mannose complex' 19256 BMRB 19255 'FimH Y48A mutant' 19256 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19256 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24476493 _Citation.Full_citation . _Citation.Title 'Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 57 _Citation.Journal_issue 4 _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 1416 _Citation.Page_last 1427 _Citation.Year 2014 _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 Sophie Vanwetswinkel . . . 19256 1 2 Alexander Volkov . N. . 19256 1 3 Yann Sterckx . G.J. . 19256 1 4 Abel Garcia-Pino . . . 19256 1 5 Lieven Buts . . . 19256 1 6 Wim Vranken . F. . 19256 1 7 Julie Bouckaert . . . 19256 1 8 Rene Roy . . . 19256 1 9 Lode Wyns . . . 19256 1 10 Nico 'van Nuland' . A.J. . 19256 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19256 _Assembly.ID 1 _Assembly.Name 'FimH -heptyl-mannose complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 16907.9118 _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 FIMH 1 $FIMH A . yes native no no . . . 19256 1 2 heptyl-mannose 2 $entity_KGM A . no native no no . . . 19256 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 FIMH 1 CYS 3 3 SG . 1 FIMH 1 CYS 44 44 SG . FIMH 3 CYS SG . FIMH 44 CYS SG 19256 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FIMH _Entity.Sf_category entity _Entity.Sf_framecode FIMH _Entity.Entry_ID 19256 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FIMH _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 ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDYPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'FimH carbohydrate binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16907.9118 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP A2IC68_ECOLX . A2IC68 . . . . . . . . . . . . . . 19256 1 2 no BMRB 19066 . FIMH . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 3 no BMRB 19254 . FIMH_Y48A_mutant . . . . . 100.00 158 99.37 99.37 5.01e-107 . . . . 19256 1 4 no BMRB 19255 . FIMH_Y48A_mutant . . . . . 100.00 158 99.37 99.37 5.01e-107 . . . . 19256 1 5 no BMRB 21033 . FimH . . . . . 100.00 173 99.37 99.37 1.42e-107 . . . . 19256 1 6 no BMRB 26541 . FimH-CRD . . . . . 100.00 173 100.00 100.00 1.99e-108 . . . . 19256 1 7 no PDB 1KIU . "Fimh Adhesin Q133n Mutant-Fimc Chaperone Complex With Methyl-Alpha-D-Mannose" . . . . . 100.00 279 99.37 99.37 3.81e-106 . . . . 19256 1 8 no PDB 1KLF . "Fimh Adhesin-Fimc Chaperone Complex With D-Mannose" . . . . . 100.00 279 100.00 100.00 3.54e-107 . . . . 19256 1 9 no PDB 1QUN . "X-Ray Structure Of The Fimc-Fimh Chaperone Adhesin Complex From Uropathogenic E.Coli" . . . . . 100.00 279 100.00 100.00 3.54e-107 . . . . 19256 1 10 no PDB 1TR7 . "Fimh Adhesin Receptor Binding Domain From Uropathogenic E. Coli" . . . . . 100.00 164 100.00 100.00 1.45e-108 . . . . 19256 1 11 no PDB 1UWF . "1.7 A Resolution Structure Of The Receptor Binding Domain Of The Fimh Adhesin From Uropathogenic E. Coli" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 12 no PDB 2VCO . "Crystal Structure Of The Fimbrial Adhesin Fimh In Complex With Its High-Mannose Epitope" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 13 no PDB 3JWN . "Complex Of Fimc, Fimf, Fimg And Fimh" . . . . . 100.00 279 98.10 99.37 3.23e-105 . . . . 19256 1 14 no PDB 3MCY . "Crystal Structure Of Fimh Lectin Domain Bound To Biphenyl Mannoside Meta-Methyl Ester" . . . . . 100.00 181 100.00 100.00 4.37e-108 . . . . 19256 1 15 no PDB 3RFZ . "Crystal Structure Of The Fimd Usher Bound To Its Cognate Fimc:fimh Substrate" . . . . . 100.00 279 100.00 100.00 2.94e-107 . . . . 19256 1 16 no PDB 3ZL1 . "A Thiazolyl-mannoside Bound To Fimh, Monoclinic Space Group" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 17 no PDB 3ZL2 . "A Thiazolyl-mannoside Bound To Fimh, Orthorhombic Space Group" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 18 no PDB 3ZPD . "Solution Structure Of The Fimh Adhesin Carbohydrate-binding Domain" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 19 no PDB 4ATT . "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To A Propynyl Para Methoxy Phenyl" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 20 no PDB 4AUJ . "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To Para Hydroxypropargyl Phenyl" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 21 no PDB 4AUU . "Crystal Structure Of Apo Fimh Lectin Domain At 1.5 A Resolution" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 22 no PDB 4AUY . "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 23 no PDB 4AV0 . "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methoxy Phenyl Propynyl Alpha-D- Mannoside " . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 24 no PDB 4AV4 . "Fimh Lectin Domain Co-Crystal With A Alpha-D-Mannoside O-Linked To A Propynyl Pyridine" . . . . . 100.00 158 99.37 100.00 1.88e-107 . . . . 19256 1 25 no PDB 4AV5 . "Structure Of A Triclinic Crystal Of The Fimh Lectin Domain In Complex With A Propynyl Biphenyl Alpha-D-Mannoside, At 1.4 A Reso" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 26 no PDB 4AVH . "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Thioalkyl Alpha-D-Mannoside At 2.1 A Resolut" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 27 no PDB 4AVI . "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methyl Ester Octyl Alpha-D- Mannoside At 2.4" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 28 no PDB 4AVJ . "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methanol Triazol Ethyl Phenyl Alpha-D-Mannos" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 29 no PDB 4AVK . "Structure Of Trigonal Fimh Lectin Domain Crystal Soaked With An Alpha-D-Mannoside O-Linked To Propynyl Pyridine At 2.4 A Resolu" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 30 no PDB 4BUQ . "Crystal Structure Of Wild Type Fimh Lectin Domain In Complex With Heptyl Alpha-d-mannopyrannoside" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 31 no PDB 4CA4 . "Crystal Structure Of Fimh Lectin Domain With The Tyr48ala Mutation, In Complex With Heptyl Alpha-d-mannopyrannoside" . . . . . 100.00 158 99.37 99.37 5.01e-107 . . . . 19256 1 32 no PDB 4CSS . "Crystal Structure Of Fimh In Complex With A Sulfonamide Biphenyl Alpha D-mannoside" . . . . . 100.00 163 100.00 100.00 4.92e-108 . . . . 19256 1 33 no PDB 4CST . "Crystal Structure Of Fimh In Complex With 3'-chloro-4'- (alpha-d-mannopyranosyloxy)-biphenyl-4-carbonitrile" . . . . . 99.37 163 100.00 100.00 4.94e-107 . . . . 19256 1 34 no PDB 4J3O . "Crystal Structure Of The Fimd Usher Traversed By The Pilus Tip Complex Assembly Composed Of Fimc:fimf:fimg:fimh" . . . . . 100.00 279 100.00 100.00 3.54e-107 . . . . 19256 1 35 no PDB 4LOV . "Crystal Structure Of Fimh In Complex With Heptylmannoside" . . . . . 100.00 158 100.00 100.00 3.60e-108 . . . . 19256 1 36 no PDB 4X50 . "Crystal Structure Of Fimh In Complex With Biphenyl Alpha-d- Mannopyranoside" . . . . . 100.00 160 100.00 100.00 5.53e-108 . . . . 19256 1 37 no PDB 4X5P . "Crystal Structure Of Fimh In Complex With A Benzoyl-amidophenyl Alpha- D-mannopyranoside" . . . . . 100.00 160 100.00 100.00 5.53e-108 . . . . 19256 1 38 no PDB 4X5Q . "Crystal Structure Of Fimh In Complex With 5-nitro-indolinylphenyl Alpha-d-mannopyranoside" . . . . . 100.00 160 100.00 100.00 5.53e-108 . . . . 19256 1 39 no PDB 4X5R . "Crystal Structure Of Fimh In Complex With A Squaryl-phenyl Alpha-d- Mannopyranoside Derivative" . . . . . 100.00 160 100.00 100.00 5.53e-108 . . . . 19256 1 40 no DBJ BAB38702 . "minor fimbrial subunit/D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 300 98.73 98.73 1.27e-105 . . . . 19256 1 41 no DBJ BAE78313 . "minor component of type 1 fimbriae [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 300 100.00 100.00 8.72e-107 . . . . 19256 1 42 no DBJ BAG80117 . "type-1 fimbrial minor subunit FimH [Escherichia coli SE11]" . . . . . 100.00 300 99.37 99.37 2.48e-106 . . . . 19256 1 43 no DBJ BAI28639 . "minor component FimH of type 1 fimbriae [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 300 98.10 98.10 7.15e-104 . . . . 19256 1 44 no DBJ BAI33780 . "minor component FimH of type 1 fimbriae [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 300 99.37 99.37 2.48e-106 . . . . 19256 1 45 no EMBL CAA12423 . "type 1 fimbriae adhesin, precursor polypeptide [Escherichia coli]" . . . . . 100.00 300 97.47 98.73 2.74e-104 . . . . 19256 1 46 no EMBL CAA29156 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 300 100.00 100.00 6.50e-107 . . . . 19256 1 47 no EMBL CAH55784 . "type 1 fimbrial adhesin subunit FimH [Escherichia coli]" . . . . . 100.00 300 98.10 99.37 5.30e-105 . . . . 19256 1 48 no EMBL CAM92099 . "Type 1 fimbrial adhesin FimH [Escherichia coli]" . . . . . 100.00 303 100.00 100.00 5.17e-107 . . . . 19256 1 49 no EMBL CAP78801 . "Protein fimH [Escherichia coli LF82]" . . . . . 99.37 300 98.09 99.36 3.37e-104 . . . . 19256 1 50 no GB AAA97216 . "CG Site No. 18337 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 300 100.00 100.00 8.72e-107 . . . . 19256 1 51 no GB AAB29812 . "FimH subunit=mannose-sensitive type 1 fimbrial adhesin [Escherichia coli, CSH-50, HB101, Peptide, 300 aa]" . . . . . 100.00 300 99.37 99.37 5.93e-106 . . . . 19256 1 52 no GB AAC35864 . "FimH [Escherichia coli]" . . . . . 100.00 300 97.47 99.37 1.51e-104 . . . . 19256 1 53 no GB AAC77276 . "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 300 100.00 100.00 8.72e-107 . . . . 19256 1 54 no GB AAD44319 . "FimH precursor [Escherichia coli]" . . . . . 100.00 300 100.00 100.00 1.06e-106 . . . . 19256 1 55 no REF NP_313306 . "D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 300 98.73 98.73 1.27e-105 . . . . 19256 1 56 no REF NP_418740 . "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 300 100.00 100.00 8.72e-107 . . . . 19256 1 57 no REF NP_709914 . "minor fimbrial subunit, D-mannose specific adhesin [Shigella flexneri 2a str. 301]" . . . . . 100.00 300 100.00 100.00 6.15e-107 . . . . 19256 1 58 no REF WP_000816510 . "fimbrial protein FimH [Shigella flexneri]" . . . . . 100.00 300 100.00 100.00 9.01e-107 . . . . 19256 1 59 no REF WP_000816511 . "fimbrial protein FimH [Shigella flexneri]" . . . . . 100.00 300 100.00 100.00 6.15e-107 . . . . 19256 1 60 no SP P08191 . "RecName: Full=Protein FimH; Flags: Precursor" . . . . . 100.00 300 100.00 100.00 8.72e-107 . . . . 19256 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 . PHE . 19256 1 2 . ALA . 19256 1 3 . CYS . 19256 1 4 . LYS . 19256 1 5 . THR . 19256 1 6 . ALA . 19256 1 7 . ASN . 19256 1 8 . GLY . 19256 1 9 . THR . 19256 1 10 . ALA . 19256 1 11 . ILE . 19256 1 12 . PRO . 19256 1 13 . ILE . 19256 1 14 . GLY . 19256 1 15 . GLY . 19256 1 16 . GLY . 19256 1 17 . SER . 19256 1 18 . ALA . 19256 1 19 . ASN . 19256 1 20 . VAL . 19256 1 21 . TYR . 19256 1 22 . VAL . 19256 1 23 . ASN . 19256 1 24 . LEU . 19256 1 25 . ALA . 19256 1 26 . PRO . 19256 1 27 . VAL . 19256 1 28 . VAL . 19256 1 29 . ASN . 19256 1 30 . VAL . 19256 1 31 . GLY . 19256 1 32 . GLN . 19256 1 33 . ASN . 19256 1 34 . LEU . 19256 1 35 . VAL . 19256 1 36 . VAL . 19256 1 37 . ASP . 19256 1 38 . LEU . 19256 1 39 . SER . 19256 1 40 . THR . 19256 1 41 . GLN . 19256 1 42 . ILE . 19256 1 43 . PHE . 19256 1 44 . CYS . 19256 1 45 . HIS . 19256 1 46 . ASN . 19256 1 47 . ASP . 19256 1 48 . TYR . 19256 1 49 . PRO . 19256 1 50 . GLU . 19256 1 51 . THR . 19256 1 52 . ILE . 19256 1 53 . THR . 19256 1 54 . ASP . 19256 1 55 . TYR . 19256 1 56 . VAL . 19256 1 57 . THR . 19256 1 58 . LEU . 19256 1 59 . GLN . 19256 1 60 . ARG . 19256 1 61 . GLY . 19256 1 62 . SER . 19256 1 63 . ALA . 19256 1 64 . TYR . 19256 1 65 . GLY . 19256 1 66 . GLY . 19256 1 67 . VAL . 19256 1 68 . LEU . 19256 1 69 . SER . 19256 1 70 . ASN . 19256 1 71 . PHE . 19256 1 72 . SER . 19256 1 73 . GLY . 19256 1 74 . THR . 19256 1 75 . VAL . 19256 1 76 . LYS . 19256 1 77 . TYR . 19256 1 78 . SER . 19256 1 79 . GLY . 19256 1 80 . SER . 19256 1 81 . SER . 19256 1 82 . TYR . 19256 1 83 . PRO . 19256 1 84 . PHE . 19256 1 85 . PRO . 19256 1 86 . THR . 19256 1 87 . THR . 19256 1 88 . SER . 19256 1 89 . GLU . 19256 1 90 . THR . 19256 1 91 . PRO . 19256 1 92 . ARG . 19256 1 93 . VAL . 19256 1 94 . VAL . 19256 1 95 . TYR . 19256 1 96 . ASN . 19256 1 97 . SER . 19256 1 98 . ARG . 19256 1 99 . THR . 19256 1 100 . ASP . 19256 1 101 . LYS . 19256 1 102 . PRO . 19256 1 103 . TRP . 19256 1 104 . PRO . 19256 1 105 . VAL . 19256 1 106 . ALA . 19256 1 107 . LEU . 19256 1 108 . TYR . 19256 1 109 . LEU . 19256 1 110 . THR . 19256 1 111 . PRO . 19256 1 112 . VAL . 19256 1 113 . SER . 19256 1 114 . SER . 19256 1 115 . ALA . 19256 1 116 . GLY . 19256 1 117 . GLY . 19256 1 118 . VAL . 19256 1 119 . ALA . 19256 1 120 . ILE . 19256 1 121 . LYS . 19256 1 122 . ALA . 19256 1 123 . GLY . 19256 1 124 . SER . 19256 1 125 . LEU . 19256 1 126 . ILE . 19256 1 127 . ALA . 19256 1 128 . VAL . 19256 1 129 . LEU . 19256 1 130 . ILE . 19256 1 131 . LEU . 19256 1 132 . ARG . 19256 1 133 . GLN . 19256 1 134 . THR . 19256 1 135 . ASN . 19256 1 136 . ASN . 19256 1 137 . TYR . 19256 1 138 . ASN . 19256 1 139 . SER . 19256 1 140 . ASP . 19256 1 141 . ASP . 19256 1 142 . PHE . 19256 1 143 . GLN . 19256 1 144 . PHE . 19256 1 145 . VAL . 19256 1 146 . TRP . 19256 1 147 . ASN . 19256 1 148 . ILE . 19256 1 149 . TYR . 19256 1 150 . ALA . 19256 1 151 . ASN . 19256 1 152 . ASN . 19256 1 153 . ASP . 19256 1 154 . VAL . 19256 1 155 . VAL . 19256 1 156 . VAL . 19256 1 157 . PRO . 19256 1 158 . THR . 19256 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 . PHE 1 1 19256 1 . ALA 2 2 19256 1 . CYS 3 3 19256 1 . LYS 4 4 19256 1 . THR 5 5 19256 1 . ALA 6 6 19256 1 . ASN 7 7 19256 1 . GLY 8 8 19256 1 . THR 9 9 19256 1 . ALA 10 10 19256 1 . ILE 11 11 19256 1 . PRO 12 12 19256 1 . ILE 13 13 19256 1 . GLY 14 14 19256 1 . GLY 15 15 19256 1 . GLY 16 16 19256 1 . SER 17 17 19256 1 . ALA 18 18 19256 1 . ASN 19 19 19256 1 . VAL 20 20 19256 1 . TYR 21 21 19256 1 . VAL 22 22 19256 1 . ASN 23 23 19256 1 . LEU 24 24 19256 1 . ALA 25 25 19256 1 . PRO 26 26 19256 1 . VAL 27 27 19256 1 . VAL 28 28 19256 1 . ASN 29 29 19256 1 . VAL 30 30 19256 1 . GLY 31 31 19256 1 . GLN 32 32 19256 1 . ASN 33 33 19256 1 . LEU 34 34 19256 1 . VAL 35 35 19256 1 . VAL 36 36 19256 1 . ASP 37 37 19256 1 . LEU 38 38 19256 1 . SER 39 39 19256 1 . THR 40 40 19256 1 . GLN 41 41 19256 1 . ILE 42 42 19256 1 . PHE 43 43 19256 1 . CYS 44 44 19256 1 . HIS 45 45 19256 1 . ASN 46 46 19256 1 . ASP 47 47 19256 1 . TYR 48 48 19256 1 . PRO 49 49 19256 1 . GLU 50 50 19256 1 . THR 51 51 19256 1 . ILE 52 52 19256 1 . THR 53 53 19256 1 . ASP 54 54 19256 1 . TYR 55 55 19256 1 . VAL 56 56 19256 1 . THR 57 57 19256 1 . LEU 58 58 19256 1 . GLN 59 59 19256 1 . ARG 60 60 19256 1 . GLY 61 61 19256 1 . SER 62 62 19256 1 . ALA 63 63 19256 1 . TYR 64 64 19256 1 . GLY 65 65 19256 1 . GLY 66 66 19256 1 . VAL 67 67 19256 1 . LEU 68 68 19256 1 . SER 69 69 19256 1 . ASN 70 70 19256 1 . PHE 71 71 19256 1 . SER 72 72 19256 1 . GLY 73 73 19256 1 . THR 74 74 19256 1 . VAL 75 75 19256 1 . LYS 76 76 19256 1 . TYR 77 77 19256 1 . SER 78 78 19256 1 . GLY 79 79 19256 1 . SER 80 80 19256 1 . SER 81 81 19256 1 . TYR 82 82 19256 1 . PRO 83 83 19256 1 . PHE 84 84 19256 1 . PRO 85 85 19256 1 . THR 86 86 19256 1 . THR 87 87 19256 1 . SER 88 88 19256 1 . GLU 89 89 19256 1 . THR 90 90 19256 1 . PRO 91 91 19256 1 . ARG 92 92 19256 1 . VAL 93 93 19256 1 . VAL 94 94 19256 1 . TYR 95 95 19256 1 . ASN 96 96 19256 1 . SER 97 97 19256 1 . ARG 98 98 19256 1 . THR 99 99 19256 1 . ASP 100 100 19256 1 . LYS 101 101 19256 1 . PRO 102 102 19256 1 . TRP 103 103 19256 1 . PRO 104 104 19256 1 . VAL 105 105 19256 1 . ALA 106 106 19256 1 . LEU 107 107 19256 1 . TYR 108 108 19256 1 . LEU 109 109 19256 1 . THR 110 110 19256 1 . PRO 111 111 19256 1 . VAL 112 112 19256 1 . SER 113 113 19256 1 . SER 114 114 19256 1 . ALA 115 115 19256 1 . GLY 116 116 19256 1 . GLY 117 117 19256 1 . VAL 118 118 19256 1 . ALA 119 119 19256 1 . ILE 120 120 19256 1 . LYS 121 121 19256 1 . ALA 122 122 19256 1 . GLY 123 123 19256 1 . SER 124 124 19256 1 . LEU 125 125 19256 1 . ILE 126 126 19256 1 . ALA 127 127 19256 1 . VAL 128 128 19256 1 . LEU 129 129 19256 1 . ILE 130 130 19256 1 . LEU 131 131 19256 1 . ARG 132 132 19256 1 . GLN 133 133 19256 1 . THR 134 134 19256 1 . ASN 135 135 19256 1 . ASN 136 136 19256 1 . TYR 137 137 19256 1 . ASN 138 138 19256 1 . SER 139 139 19256 1 . ASP 140 140 19256 1 . ASP 141 141 19256 1 . PHE 142 142 19256 1 . GLN 143 143 19256 1 . PHE 144 144 19256 1 . VAL 145 145 19256 1 . TRP 146 146 19256 1 . ASN 147 147 19256 1 . ILE 148 148 19256 1 . TYR 149 149 19256 1 . ALA 150 150 19256 1 . ASN 151 151 19256 1 . ASN 152 152 19256 1 . ASP 153 153 19256 1 . VAL 154 154 19256 1 . VAL 155 155 19256 1 . VAL 156 156 19256 1 . PRO 157 157 19256 1 . THR 158 158 19256 1 stop_ save_ save_entity_KGM _Entity.Sf_category entity _Entity.Sf_framecode entity_KGM _Entity.Entry_ID 19256 _Entity.ID 2 _Entity.BMRB_code KGM _Entity.Name 'Heptyl Alpha-D-mannopyrannoside' _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 KGM _Entity.Nonpolymer_comp_label $chem_comp_KGM _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 278.342 _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 'Heptyl Alpha-D-mannopyrannoside' BMRB 19256 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'Heptyl Alpha-D-mannopyrannoside' BMRB 19256 2 KGM 'Three letter code' 19256 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 KGM $chem_comp_KGM 19256 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 19256 _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 $FIMH . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli J96 . . . . . . . . . . . . . . . . . 'N-TERMINAL LECTIN DOMAIN, RESIDUES 22-179' . . 19256 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 19256 _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 $FIMH . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET24a . . . . . . 19256 1 2 2 $entity_KGM . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19256 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KGM _Chem_comp.Entry_ID 19256 _Chem_comp.ID KGM _Chem_comp.Provenance PDB _Chem_comp.Name 'Heptyl Alpha-D-mannopyrannoside' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KGM _Chem_comp.PDB_code KGM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-02-08 _Chem_comp.Modified_date 2014-02-08 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KGM _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 19 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C13 H26 O6' _Chem_comp.Formula_weight 278.342 _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 4BUQ _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCOC1C(C(C(C(O1)CO)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19256 KGM CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19256 KGM CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 19256 KGM CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 19256 KGM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S,3S,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19256 KGM 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 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 38.894 . 4.560 . 10.227 . 1.250 -3.303 0.669 1 . 19256 KGM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 38.518 . 5.133 . 11.481 . 2.416 -2.645 0.170 2 . 19256 KGM C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 39.687 . 5.985 . 11.984 . 2.109 -1.163 -0.054 3 . 19256 KGM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 40.285 . 5.779 . 18.546 . -4.467 0.469 -0.490 4 . 19256 KGM O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 40.831 . 5.120 . 12.107 . 1.832 -0.539 1.202 5 . 19256 KGM C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 40.009 . 7.116 . 11.026 . 3.318 -0.484 -0.703 6 . 19256 KGM O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 38.864 . 8.001 . 10.881 . 3.562 -1.067 -1.984 7 . 19256 KGM C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 41.191 . 7.875 . 11.586 . 3.026 1.011 -0.868 8 . 19256 KGM O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 41.536 . 8.915 . 10.678 . 4.177 1.666 -1.406 9 . 19256 KGM C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 42.377 . 6.960 . 11.723 . 2.690 1.608 0.502 10 . 19256 KGM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 42.693 . 6.466 . 10.436 . 3.822 1.491 1.365 11 . 19256 KGM C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 42.018 . 5.781 . 12.613 . 1.506 0.849 1.105 12 . 19256 KGM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 41.705 . 6.286 . 13.900 . 0.359 1.011 0.267 13 . 19256 KGM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 41.400 . 5.283 . 14.887 . -0.857 0.533 0.847 14 . 19256 KGM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 41.028 . 6.016 . 16.181 . -2.011 0.757 -0.132 15 . 19256 KGM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 40.663 . 5.008 . 17.271 . -3.312 0.246 0.489 16 . 19256 KGM C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 39.150 . 4.567 . 22.040 . -8.224 -0.329 -0.227 17 . 19256 KGM C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 39.534 . 5.548 . 20.920 . -6.923 0.182 -0.848 18 . 19256 KGM C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 39.918 . 4.780 . 19.649 . -5.768 -0.042 0.131 19 . 19256 KGM H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 38.877 . 5.131 . 22.944 . -8.131 -1.394 -0.012 20 . 19256 KGM H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 38.294 . 3.958 . 21.716 . -8.422 0.212 0.699 21 . 19256 KGM H133 H133 H133 H133 . H . . N 0 . . . 0 no no . . . . 40.004 . 3.910 . 22.261 . -9.047 -0.170 -0.924 22 . 19256 KGM H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 38.678 . 6.204 . 20.703 . -6.725 -0.359 -1.773 23 . 19256 KGM H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 40.389 . 6.157 . 21.248 . -7.016 1.246 -1.062 24 . 19256 KGM H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 40.781 . 4.130 . 19.859 . -5.675 -1.107 0.346 25 . 19256 KGM H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 39.067 . 4.165 . 19.320 . -5.966 0.499 1.056 26 . 19256 KGM H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 39.424 . 6.432 . 18.340 . -4.560 1.534 -0.704 27 . 19256 KGM H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 41.139 . 6.391 . 18.873 . -4.269 -0.072 -1.415 28 . 19256 KGM H91C H91C H91C H91C . H . . N 0 . . . 0 no no . . . . 41.524 . 4.355 . 17.475 . -3.511 0.787 1.414 29 . 19256 KGM H92C H92C H92C H92C . H . . N 0 . . . 0 no no . . . . 39.810 . 4.398 . 16.940 . -3.219 -0.819 0.704 30 . 19256 KGM H81C H81C H81C H81C . H . . N 0 . . . 0 no no . . . . 40.167 . 6.674 . 15.991 . -2.104 1.822 -0.346 31 . 19256 KGM H82C H82C H82C H82C . H . . N 0 . . . 0 no no . . . . 41.884 . 6.620 . 16.516 . -1.813 0.216 -1.057 32 . 19256 KGM H71C H71C H71C H71C . H . . N 0 . . . 0 no no . . . . 42.278 . 4.642 . 15.056 . -0.763 -0.531 1.061 33 . 19256 KGM H72C H72C H72C H72C . H . . N 0 . . . 0 no no . . . . 40.555 . 4.666 . 14.548 . -1.055 1.074 1.772 34 . 19256 KGM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 42.864 . 5.079 . 12.657 . 1.289 1.242 2.098 35 . 19256 KGM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 43.225 . 7.509 . 12.159 . 2.428 2.660 0.386 36 . 19256 KGM HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.920 . 7.191 . 9.865 . 3.680 1.850 2.251 37 . 19256 KGM H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 40.928 . 8.288 . 12.571 . 2.181 1.145 -1.543 38 . 19256 KGM HB HB HB HB . H . . N 0 . . . 1 no no . . . . 40.799 . 9.505 . 10.577 . 4.062 2.617 -1.537 39 . 19256 KGM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 40.282 . 6.693 . 10.048 . 4.195 -0.617 -0.069 40 . 19256 KGM HC HC HC HC . H . . N 0 . . . 1 no no . . . . 38.129 . 7.513 . 10.529 . 4.316 -0.684 -2.454 41 . 19256 KGM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 39.424 . 6.408 . 12.965 . 1.243 -1.066 -0.707 42 . 19256 KGM H61C H61C H61C H61C . H . . N 0 . . . 0 no no . . . . 38.300 . 4.334 . 12.205 . 3.226 -2.744 0.893 43 . 19256 KGM H62C H62C H62C H62C . H . . N 0 . . . 0 no no . . . . 37.626 . 5.763 . 11.350 . 2.714 -3.101 -0.774 44 . 19256 KGM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 38.181 . 4.026 . 9.896 . 1.371 -4.248 0.834 45 . 19256 KGM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C13 C12 no N 1 . 19256 KGM 2 . SING C12 C11 no N 2 . 19256 KGM 3 . SING C11 C10 no N 3 . 19256 KGM 4 . SING C10 C9 no N 4 . 19256 KGM 5 . SING C9 C8 no N 5 . 19256 KGM 6 . SING C8 C7 no N 6 . 19256 KGM 7 . SING C7 O1 no N 7 . 19256 KGM 8 . SING O1 C1 no N 8 . 19256 KGM 9 . SING C1 C2 no N 9 . 19256 KGM 10 . SING C1 O5 no N 10 . 19256 KGM 11 . SING C2 O2 no N 11 . 19256 KGM 12 . SING C2 C3 no N 12 . 19256 KGM 13 . SING C3 O3 no N 13 . 19256 KGM 14 . SING C3 C4 no N 14 . 19256 KGM 15 . SING C4 O4 no N 15 . 19256 KGM 16 . SING C4 C5 no N 16 . 19256 KGM 17 . SING C5 O5 no N 17 . 19256 KGM 18 . SING C5 C6 no N 18 . 19256 KGM 19 . SING C6 O6 no N 19 . 19256 KGM 20 . SING C13 H131 no N 20 . 19256 KGM 21 . SING C13 H132 no N 21 . 19256 KGM 22 . SING C13 H133 no N 22 . 19256 KGM 23 . SING C12 H121 no N 23 . 19256 KGM 24 . SING C12 H122 no N 24 . 19256 KGM 25 . SING C11 H111 no N 25 . 19256 KGM 26 . SING C11 H112 no N 26 . 19256 KGM 27 . SING C10 H101 no N 27 . 19256 KGM 28 . SING C10 H102 no N 28 . 19256 KGM 29 . SING C9 H91C no N 29 . 19256 KGM 30 . SING C9 H92C no N 30 . 19256 KGM 31 . SING C8 H81C no N 31 . 19256 KGM 32 . SING C8 H82C no N 32 . 19256 KGM 33 . SING C7 H71C no N 33 . 19256 KGM 34 . SING C7 H72C no N 34 . 19256 KGM 35 . SING C1 H1 no N 35 . 19256 KGM 36 . SING C2 H2 no N 36 . 19256 KGM 37 . SING O2 HA no N 37 . 19256 KGM 38 . SING C3 H3 no N 38 . 19256 KGM 39 . SING O3 HB no N 39 . 19256 KGM 40 . SING C4 H4 no N 40 . 19256 KGM 41 . SING O4 HC no N 41 . 19256 KGM 42 . SING C5 H5 no N 42 . 19256 KGM 43 . SING C6 H61C no N 43 . 19256 KGM 44 . SING C6 H62C no N 44 . 19256 KGM 45 . SING O6 H6 no N 45 . 19256 KGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19256 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'FimH_protonated 0.001000 M, heptyl-mannose 0.0013 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 FIMH '[U-13C; U-15N]' . . 1 $FIMH . . 1 . . mM . . . . 19256 1 2 'sodium phosphate' 'natural abundance' . . . . . . 0.02 . . M . . . . 19256 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.1 . . M . . . . 19256 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19256 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19256 1 6 heptyl-mannose 'natural abundance' . . 2 $entity_KGM . . 1.3 . . mM . . . . 19256 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19256 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'FimH_protonated 0.0011M, heptyl-mannose 0.0013 M, sodium phosphate 0.020000 M, sodium' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 FIMH '[U-100% 15N]' . . 1 $FIMH . . 1.1 . . mM . . . . 19256 2 2 'heptyl alpha-D-mannopyranoside (heptyl-mannose)' 'natural abundance' . . 2 $entity_KGM . . 1.3 . . mM . . . . 19256 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19256 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19256 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19256 2 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19256 2 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 19256 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.0], temp [298], pressure [1.0], ionStrength [0.0]' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 19256 1 pH 6.000 . pH 19256 1 pressure 1.000 . atm 19256 1 temperature 298.000 . K 19256 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19256 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19256 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment and data analysis' 19256 1 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 19256 _Software.ID 2 _Software.Name NMRDraw _Software.Version any _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 19256 2 'Spectrum display' 19256 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 19256 _Software.ID 3 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 19256 3 stop_ save_ save_Recoord _Method.Sf_category method _Method.Sf_framecode Recoord _Method.Entry_ID 19256 _Method.ID 1 _Method.Derivation_type . _Method.Details Recoord _Method.Computer_ID . _Method.Computer_label . 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 19256 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Direct-Drive _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19256 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Direct-Drive _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19256 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19256 _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 Direct-Drive . 600 . . . 19256 1 2 spectrometer_2 Varian Direct-Drive . 800 . . . 19256 1 3 spectrometer_3 Bruker Avance . 900 . . . 19256 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 19256 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 3 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 5 '3D HNCOCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 6 '3D CCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 7 '2D (HB)CB(CGCD)HD' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19256 1 8 '2D (HB)CB(CGCDCE)HE' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19256 1 9 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19256 1 10 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19256 1 11 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19256 1 12 '2D 1H-15N HSQC (inversion recovery)' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 13 '2D 1H-15N HSQC (CPMG)' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19256 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19256 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $Recoord _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19256 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO proton . . . . ppm 4.7 internal indirect 1 . . . . . . . . . 19256 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19256 _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' . . isotropic 19256 1 2 '2D 1H-13C HSQC' . . isotropic 19256 1 3 '3D HNCA' . . isotropic 19256 1 4 '3D HNCO' . . isotropic 19256 1 5 '3D HNCOCA' . . isotropic 19256 1 6 '3D CCH-TOCSY' . . isotropic 19256 1 7 '2D (HB)CB(CGCD)HD' . . isotropic 19256 1 8 '2D (HB)CB(CGCDCE)HE' . . isotropic 19256 1 9 '3D 1H-15N NOESY' . . isotropic 19256 1 10 '3D 1H-13C NOESY' . . isotropic 19256 1 11 '2D 1H-1H NOESY' . . isotropic 19256 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE C C 13 170.98031 0 . . . . . . 1 PHE C . 19256 1 2 . 1 1 1 1 PHE CA C 13 56.12551 0.04709 . . . . . . 1 PHE CA . 19256 1 3 . 1 1 2 2 ALA H H 1 6.75463 0 . . . . . . 2 ALA H . 19256 1 4 . 1 1 2 2 ALA HA H 1 4.27973 0.00503 . . . . . . 2 ALA HA . 19256 1 5 . 1 1 2 2 ALA HB1 H 1 1.52407 3.01363e-05 . . . . . . 2 ALA HB# . 19256 1 6 . 1 1 2 2 ALA HB2 H 1 1.52407 3.01363e-05 . . . . . . 2 ALA HB# . 19256 1 7 . 1 1 2 2 ALA HB3 H 1 1.52407 3.01363e-05 . . . . . . 2 ALA HB# . 19256 1 8 . 1 1 2 2 ALA C C 13 174.42543 0 . . . . . . 2 ALA C . 19256 1 9 . 1 1 2 2 ALA CA C 13 51.32307 0.07354 . . . . . . 2 ALA CA . 19256 1 10 . 1 1 2 2 ALA CB C 13 22.71218 0.01376 . . . . . . 2 ALA CB . 19256 1 11 . 1 1 2 2 ALA N N 15 129.56773 0 . . . . . . 2 ALA N . 19256 1 12 . 1 1 3 3 CYS H H 1 8.03811 0 . . . . . . 3 CYS H . 19256 1 13 . 1 1 3 3 CYS HA H 1 5.56346 0.01034 . . . . . . 3 CYS HA . 19256 1 14 . 1 1 3 3 CYS HB2 H 1 2.72336 0.01696 . . . . . . 3 CYS HB2 . 19256 1 15 . 1 1 3 3 CYS HB3 H 1 3.12256 0.00842 . . . . . . 3 CYS HB3 . 19256 1 16 . 1 1 3 3 CYS C C 13 173.20349 0 . . . . . . 3 CYS C . 19256 1 17 . 1 1 3 3 CYS CA C 13 56.15115 0.04289 . . . . . . 3 CYS CA . 19256 1 18 . 1 1 3 3 CYS CB C 13 51.56894 0.05208 . . . . . . 3 CYS CB . 19256 1 19 . 1 1 3 3 CYS N N 15 112.47571 0 . . . . . . 3 CYS N . 19256 1 20 . 1 1 4 4 LYS H H 1 10.03114 0 . . . . . . 4 LYS H . 19256 1 21 . 1 1 4 4 LYS HA H 1 5.63439 0.00621 . . . . . . 4 LYS HA . 19256 1 22 . 1 1 4 4 LYS HB2 H 1 1.80954 0.00204 . . . . . . 4 LYS HB2 . 19256 1 23 . 1 1 4 4 LYS HB3 H 1 1.91045 0.00933 . . . . . . 4 LYS HB3 . 19256 1 24 . 1 1 4 4 LYS HG2 H 1 1.21754 0.00543 . . . . . . 4 LYS HG2 . 19256 1 25 . 1 1 4 4 LYS HG3 H 1 1.46840 0.00459 . . . . . . 4 LYS HG3 . 19256 1 26 . 1 1 4 4 LYS HD2 H 1 1.59447 0.00912 . . . . . . 4 LYS HD2 . 19256 1 27 . 1 1 4 4 LYS HD3 H 1 1.59447 0.00912 . . . . . . 4 LYS HD3 . 19256 1 28 . 1 1 4 4 LYS HE2 H 1 2.77710 0.00131 . . . . . . 4 LYS HE2 . 19256 1 29 . 1 1 4 4 LYS HE3 H 1 2.77710 0.00131 . . . . . . 4 LYS HE3 . 19256 1 30 . 1 1 4 4 LYS C C 13 174.64982 0 . . . . . . 4 LYS C . 19256 1 31 . 1 1 4 4 LYS CA C 13 55.10918 0.06121 . . . . . . 4 LYS CA . 19256 1 32 . 1 1 4 4 LYS CB C 13 36.23498 0.03480 . . . . . . 4 LYS CB . 19256 1 33 . 1 1 4 4 LYS CG C 13 23.54142 0.06862 . . . . . . 4 LYS CG . 19256 1 34 . 1 1 4 4 LYS CD C 13 29.58015 0.06058 . . . . . . 4 LYS CD . 19256 1 35 . 1 1 4 4 LYS CE C 13 41.98035 0.05026 . . . . . . 4 LYS CE . 19256 1 36 . 1 1 4 4 LYS N N 15 121.28196 0 . . . . . . 4 LYS N . 19256 1 37 . 1 1 5 5 THR H H 1 8.81139 0 . . . . . . 5 THR H . 19256 1 38 . 1 1 5 5 THR HA H 1 6.01580 0.01664 . . . . . . 5 THR HA . 19256 1 39 . 1 1 5 5 THR HB H 1 5.00976 0.01129 . . . . . . 5 THR HB . 19256 1 40 . 1 1 5 5 THR HG1 H 1 5.35797 0 . . . . . . 5 THR HG1 . 19256 1 41 . 1 1 5 5 THR HG21 H 1 1.43906 0.00828 . . . . . . 5 THR HG2# . 19256 1 42 . 1 1 5 5 THR HG22 H 1 1.43906 0.00828 . . . . . . 5 THR HG2# . 19256 1 43 . 1 1 5 5 THR HG23 H 1 1.43906 0.00828 . . . . . . 5 THR HG2# . 19256 1 44 . 1 1 5 5 THR C C 13 178.57047 0 . . . . . . 5 THR C . 19256 1 45 . 1 1 5 5 THR CA C 13 59.13661 0.07678 . . . . . . 5 THR CA . 19256 1 46 . 1 1 5 5 THR CB C 13 72.32768 0.23094 . . . . . . 5 THR CB . 19256 1 47 . 1 1 5 5 THR CG2 C 13 23.47688 0.05249 . . . . . . 5 THR CG2 . 19256 1 48 . 1 1 5 5 THR N N 15 109.34556 0 . . . . . . 5 THR N . 19256 1 49 . 1 1 6 6 ALA H H 1 8.68690 0 . . . . . . 6 ALA H . 19256 1 50 . 1 1 6 6 ALA HA H 1 4.28239 0.00969 . . . . . . 6 ALA HA . 19256 1 51 . 1 1 6 6 ALA HB1 H 1 1.78878 1.66789e-04 . . . . . . 6 ALA HB# . 19256 1 52 . 1 1 6 6 ALA HB2 H 1 1.78878 1.66789e-04 . . . . . . 6 ALA HB# . 19256 1 53 . 1 1 6 6 ALA HB3 H 1 1.78878 1.66789e-04 . . . . . . 6 ALA HB# . 19256 1 54 . 1 1 6 6 ALA C C 13 178.27520 0 . . . . . . 6 ALA C . 19256 1 55 . 1 1 6 6 ALA CA C 13 54.56159 0.05385 . . . . . . 6 ALA CA . 19256 1 56 . 1 1 6 6 ALA CB C 13 18.81576 0.04805 . . . . . . 6 ALA CB . 19256 1 57 . 1 1 6 6 ALA N N 15 123.42155 0 . . . . . . 6 ALA N . 19256 1 58 . 1 1 7 7 ASN H H 1 8.13335 0 . . . . . . 7 ASN H . 19256 1 59 . 1 1 7 7 ASN HA H 1 4.97435 0.00954 . . . . . . 7 ASN HA . 19256 1 60 . 1 1 7 7 ASN HB2 H 1 3.00931 0.00687 . . . . . . 7 ASN HB2 . 19256 1 61 . 1 1 7 7 ASN HB3 H 1 3.14824 0.00884 . . . . . . 7 ASN HB3 . 19256 1 62 . 1 1 7 7 ASN HD21 H 1 7.09807 0 . . . . . . 7 ASN HD21 . 19256 1 63 . 1 1 7 7 ASN HD22 H 1 7.83616 0 . . . . . . 7 ASN HD22 . 19256 1 64 . 1 1 7 7 ASN C C 13 176.04227 0 . . . . . . 7 ASN C . 19256 1 65 . 1 1 7 7 ASN CA C 13 52.86767 0.04886 . . . . . . 7 ASN CA . 19256 1 66 . 1 1 7 7 ASN CB C 13 38.69674 0.01899 . . . . . . 7 ASN CB . 19256 1 67 . 1 1 7 7 ASN CG C 13 177.65590 0.02236 . . . . . . 7 ASN CG . 19256 1 68 . 1 1 7 7 ASN N N 15 112.74165 0 . . . . . . 7 ASN N . 19256 1 69 . 1 1 7 7 ASN ND2 N 15 112.42985 0 . . . . . . 7 ASN ND2 . 19256 1 70 . 1 1 8 8 GLY H H 1 8.09268 0 . . . . . . 8 GLY H . 19256 1 71 . 1 1 8 8 GLY HA2 H 1 3.68167 0.01135 . . . . . . 8 GLY HA2 . 19256 1 72 . 1 1 8 8 GLY HA3 H 1 4.37023 0.00862 . . . . . . 8 GLY HA3 . 19256 1 73 . 1 1 8 8 GLY C C 13 174.64152 0 . . . . . . 8 GLY C . 19256 1 74 . 1 1 8 8 GLY CA C 13 45.73918 0.04547 . . . . . . 8 GLY CA . 19256 1 75 . 1 1 8 8 GLY N N 15 107.60178 0 . . . . . . 8 GLY N . 19256 1 76 . 1 1 9 9 THR H H 1 7.78491 0 . . . . . . 9 THR H . 19256 1 77 . 1 1 9 9 THR HA H 1 4.36083 0.00810 . . . . . . 9 THR HA . 19256 1 78 . 1 1 9 9 THR HB H 1 4.49024 0.00273 . . . . . . 9 THR HB . 19256 1 79 . 1 1 9 9 THR HG21 H 1 1.42969 0.00733 . . . . . . 9 THR HG2# . 19256 1 80 . 1 1 9 9 THR HG22 H 1 1.42969 0.00733 . . . . . . 9 THR HG2# . 19256 1 81 . 1 1 9 9 THR HG23 H 1 1.42969 0.00733 . . . . . . 9 THR HG2# . 19256 1 82 . 1 1 9 9 THR C C 13 172.95238 0 . . . . . . 9 THR C . 19256 1 83 . 1 1 9 9 THR CA C 13 63.58767 0.12744 . . . . . . 9 THR CA . 19256 1 84 . 1 1 9 9 THR CB C 13 69.19353 0.04030 . . . . . . 9 THR CB . 19256 1 85 . 1 1 9 9 THR CG2 C 13 22.38978 0.07902 . . . . . . 9 THR CG2 . 19256 1 86 . 1 1 9 9 THR N N 15 118.24603 0 . . . . . . 9 THR N . 19256 1 87 . 1 1 10 10 ALA H H 1 8.72858 0 . . . . . . 10 ALA H . 19256 1 88 . 1 1 10 10 ALA HA H 1 5.17635 0.01071 . . . . . . 10 ALA HA . 19256 1 89 . 1 1 10 10 ALA HB1 H 1 1.45122 0.00551 . . . . . . 10 ALA HB# . 19256 1 90 . 1 1 10 10 ALA HB2 H 1 1.45122 0.00551 . . . . . . 10 ALA HB# . 19256 1 91 . 1 1 10 10 ALA HB3 H 1 1.45122 0.00551 . . . . . . 10 ALA HB# . 19256 1 92 . 1 1 10 10 ALA C C 13 177.50044 0 . . . . . . 10 ALA C . 19256 1 93 . 1 1 10 10 ALA CA C 13 51.58178 0.07376 . . . . . . 10 ALA CA . 19256 1 94 . 1 1 10 10 ALA CB C 13 22.19296 0 . . . . . . 10 ALA CB . 19256 1 95 . 1 1 10 10 ALA N N 15 128.04915 0 . . . . . . 10 ALA N . 19256 1 96 . 1 1 11 11 ILE H H 1 8.50385 0 . . . . . . 11 ILE H . 19256 1 97 . 1 1 11 11 ILE HA H 1 4.48640 0.00677 . . . . . . 11 ILE HA . 19256 1 98 . 1 1 11 11 ILE HB H 1 1.53855 0.00459 . . . . . . 11 ILE HB . 19256 1 99 . 1 1 11 11 ILE HG12 H 1 0.41908 0.00146 . . . . . . 11 ILE HG12 . 19256 1 100 . 1 1 11 11 ILE HG13 H 1 1.11577 0.00659 . . . . . . 11 ILE HG13 . 19256 1 101 . 1 1 11 11 ILE HG21 H 1 0.38257 0.00484 . . . . . . 11 ILE HG2# . 19256 1 102 . 1 1 11 11 ILE HG22 H 1 0.38257 0.00484 . . . . . . 11 ILE HG2# . 19256 1 103 . 1 1 11 11 ILE HG23 H 1 0.38257 0.00484 . . . . . . 11 ILE HG2# . 19256 1 104 . 1 1 11 11 ILE HD11 H 1 -0.47570 0.00282 . . . . . . 11 ILE HD1# . 19256 1 105 . 1 1 11 11 ILE HD12 H 1 -0.47570 0.00282 . . . . . . 11 ILE HD1# . 19256 1 106 . 1 1 11 11 ILE HD13 H 1 -0.47570 0.00282 . . . . . . 11 ILE HD1# . 19256 1 107 . 1 1 11 11 ILE CA C 13 59.22195 0.03862 . . . . . . 11 ILE CA . 19256 1 108 . 1 1 11 11 ILE CB C 13 40.35713 0.03733 . . . . . . 11 ILE CB . 19256 1 109 . 1 1 11 11 ILE CG1 C 13 27.28283 0.05498 . . . . . . 11 ILE CG1 . 19256 1 110 . 1 1 11 11 ILE CG2 C 13 19.11448 0.04803 . . . . . . 11 ILE CG2 . 19256 1 111 . 1 1 11 11 ILE CD1 C 13 11.81444 0.03845 . . . . . . 11 ILE CD1 . 19256 1 112 . 1 1 11 11 ILE N N 15 120.45677 0 . . . . . . 11 ILE N . 19256 1 113 . 1 1 12 12 PRO HA H 1 4.79001 0 . . . . . . 12 PRO HA . 19256 1 114 . 1 1 12 12 PRO HB2 H 1 2.17517 0.00430 . . . . . . 12 PRO HB2 . 19256 1 115 . 1 1 12 12 PRO HB3 H 1 2.17091 0.00933 . . . . . . 12 PRO HB3 . 19256 1 116 . 1 1 12 12 PRO HG2 H 1 1.77598 0.00589 . . . . . . 12 PRO HG2 . 19256 1 117 . 1 1 12 12 PRO HG3 H 1 1.91160 0.00235 . . . . . . 12 PRO HG3 . 19256 1 118 . 1 1 12 12 PRO HD2 H 1 3.44283 3.97599e-04 . . . . . . 12 PRO HD2 . 19256 1 119 . 1 1 12 12 PRO HD3 H 1 3.52938 0.00253 . . . . . . 12 PRO HD3 . 19256 1 120 . 1 1 12 12 PRO C C 13 174.15693 0 . . . . . . 12 PRO C . 19256 1 121 . 1 1 12 12 PRO CA C 13 62.51892 0.04512 . . . . . . 12 PRO CA . 19256 1 122 . 1 1 12 12 PRO CB C 13 34.44342 0.03923 . . . . . . 12 PRO CB . 19256 1 123 . 1 1 12 12 PRO CG C 13 26.02894 0.01258 . . . . . . 12 PRO CG . 19256 1 124 . 1 1 12 12 PRO CD C 13 50.77528 0.04404 . . . . . . 12 PRO CD . 19256 1 125 . 1 1 13 13 ILE H H 1 7.81449 0 . . . . . . 13 ILE H . 19256 1 126 . 1 1 13 13 ILE HA H 1 4.04374 0.01167 . . . . . . 13 ILE HA . 19256 1 127 . 1 1 13 13 ILE HB H 1 1.53327 0.00485 . . . . . . 13 ILE HB . 19256 1 128 . 1 1 13 13 ILE HG12 H 1 1.30753 0.00411 . . . . . . 13 ILE HG12 . 19256 1 129 . 1 1 13 13 ILE HG13 H 1 1.68425 0.00244 . . . . . . 13 ILE HG13 . 19256 1 130 . 1 1 13 13 ILE HG21 H 1 0.91541 0.00107 . . . . . . 13 ILE HG2# . 19256 1 131 . 1 1 13 13 ILE HG22 H 1 0.91541 0.00107 . . . . . . 13 ILE HG2# . 19256 1 132 . 1 1 13 13 ILE HG23 H 1 0.91541 0.00107 . . . . . . 13 ILE HG2# . 19256 1 133 . 1 1 13 13 ILE HD11 H 1 0.96463 9.56472e-04 . . . . . . 13 ILE HD1# . 19256 1 134 . 1 1 13 13 ILE HD12 H 1 0.96463 9.56472e-04 . . . . . . 13 ILE HD1# . 19256 1 135 . 1 1 13 13 ILE HD13 H 1 0.96463 9.56472e-04 . . . . . . 13 ILE HD1# . 19256 1 136 . 1 1 13 13 ILE C C 13 178.16713 0 . . . . . . 13 ILE C . 19256 1 137 . 1 1 13 13 ILE CA C 13 63.45615 0.08877 . . . . . . 13 ILE CA . 19256 1 138 . 1 1 13 13 ILE CB C 13 39.68171 0.05706 . . . . . . 13 ILE CB . 19256 1 139 . 1 1 13 13 ILE CG1 C 13 29.09947 0.06337 . . . . . . 13 ILE CG1 . 19256 1 140 . 1 1 13 13 ILE CG2 C 13 16.09136 0.05490 . . . . . . 13 ILE CG2 . 19256 1 141 . 1 1 13 13 ILE CD1 C 13 13.98087 0.03697 . . . . . . 13 ILE CD1 . 19256 1 142 . 1 1 13 13 ILE N N 15 116.18815 0 . . . . . . 13 ILE N . 19256 1 143 . 1 1 14 14 GLY H H 1 8.12577 0 . . . . . . 14 GLY H . 19256 1 144 . 1 1 14 14 GLY HA2 H 1 0.97223 0 . . . . . . 14 GLY HA2 . 19256 1 145 . 1 1 14 14 GLY HA3 H 1 3.71751 0 . . . . . . 14 GLY HA3 . 19256 1 146 . 1 1 14 14 GLY C C 13 174.80465 0 . . . . . . 14 GLY C . 19256 1 147 . 1 1 14 14 GLY CA C 13 42.70936 0.03018 . . . . . . 14 GLY CA . 19256 1 148 . 1 1 14 14 GLY N N 15 116.54235 0 . . . . . . 14 GLY N . 19256 1 149 . 1 1 15 15 GLY H H 1 7.65187 0 . . . . . . 15 GLY H . 19256 1 150 . 1 1 15 15 GLY HA2 H 1 1.20408 0 . . . . . . 15 GLY HA2 . 19256 1 151 . 1 1 15 15 GLY HA3 H 1 3.39424 0 . . . . . . 15 GLY HA3 . 19256 1 152 . 1 1 15 15 GLY C C 13 172.21809 0 . . . . . . 15 GLY C . 19256 1 153 . 1 1 15 15 GLY CA C 13 42.78784 0.01189 . . . . . . 15 GLY CA . 19256 1 154 . 1 1 15 15 GLY N N 15 108.70436 0 . . . . . . 15 GLY N . 19256 1 155 . 1 1 16 16 GLY H H 1 7.62067 0 . . . . . . 16 GLY H . 19256 1 156 . 1 1 16 16 GLY HA2 H 1 3.54792 0.00343 . . . . . . 16 GLY HA2 . 19256 1 157 . 1 1 16 16 GLY HA3 H 1 4.21375 0.01506 . . . . . . 16 GLY HA3 . 19256 1 158 . 1 1 16 16 GLY C C 13 171.24744 0 . . . . . . 16 GLY C . 19256 1 159 . 1 1 16 16 GLY CA C 13 44.58017 0.07224 . . . . . . 16 GLY CA . 19256 1 160 . 1 1 16 16 GLY N N 15 104.03712 0 . . . . . . 16 GLY N . 19256 1 161 . 1 1 17 17 SER H H 1 8.34866 0 . . . . . . 17 SER H . 19256 1 162 . 1 1 17 17 SER HA H 1 5.56849 0.01531 . . . . . . 17 SER HA . 19256 1 163 . 1 1 17 17 SER HB2 H 1 3.51504 0.00318 . . . . . . 17 SER HB2 . 19256 1 164 . 1 1 17 17 SER HB3 H 1 3.55085 7.87614e-04 . . . . . . 17 SER HB3 . 19256 1 165 . 1 1 17 17 SER C C 13 172.90561 0 . . . . . . 17 SER C . 19256 1 166 . 1 1 17 17 SER CA C 13 56.27084 0.05898 . . . . . . 17 SER CA . 19256 1 167 . 1 1 17 17 SER CB C 13 66.63895 0.04536 . . . . . . 17 SER CB . 19256 1 168 . 1 1 17 17 SER N N 15 115.48177 0 . . . . . . 17 SER N . 19256 1 169 . 1 1 18 18 ALA H H 1 8.56492 0 . . . . . . 18 ALA H . 19256 1 170 . 1 1 18 18 ALA HA H 1 4.54485 0.00670 . . . . . . 18 ALA HA . 19256 1 171 . 1 1 18 18 ALA HB1 H 1 1.34723 0.00590 . . . . . . 18 ALA HB# . 19256 1 172 . 1 1 18 18 ALA HB2 H 1 1.34723 0.00590 . . . . . . 18 ALA HB# . 19256 1 173 . 1 1 18 18 ALA HB3 H 1 1.34723 0.00590 . . . . . . 18 ALA HB# . 19256 1 174 . 1 1 18 18 ALA C C 13 175.08725 0 . . . . . . 18 ALA C . 19256 1 175 . 1 1 18 18 ALA CA C 13 51.76546 0.06587 . . . . . . 18 ALA CA . 19256 1 176 . 1 1 18 18 ALA CB C 13 22.75620 0.02796 . . . . . . 18 ALA CB . 19256 1 177 . 1 1 18 18 ALA N N 15 122.09872 0 . . . . . . 18 ALA N . 19256 1 178 . 1 1 19 19 ASN H H 1 8.68544 0 . . . . . . 19 ASN H . 19256 1 179 . 1 1 19 19 ASN HA H 1 5.86214 0.00941 . . . . . . 19 ASN HA . 19256 1 180 . 1 1 19 19 ASN HB2 H 1 2.44010 0.01461 . . . . . . 19 ASN HB2 . 19256 1 181 . 1 1 19 19 ASN HB3 H 1 2.97096 0.00851 . . . . . . 19 ASN HB3 . 19256 1 182 . 1 1 19 19 ASN HD21 H 1 6.95054 0 . . . . . . 19 ASN HD21 . 19256 1 183 . 1 1 19 19 ASN HD22 H 1 7.40604 0 . . . . . . 19 ASN HD22 . 19256 1 184 . 1 1 19 19 ASN C C 13 174.50737 0 . . . . . . 19 ASN C . 19256 1 185 . 1 1 19 19 ASN CA C 13 51.72489 0.07570 . . . . . . 19 ASN CA . 19256 1 186 . 1 1 19 19 ASN CB C 13 39.76795 0.06311 . . . . . . 19 ASN CB . 19256 1 187 . 1 1 19 19 ASN CG C 13 176.22275 0.02222 . . . . . . 19 ASN CG . 19256 1 188 . 1 1 19 19 ASN N N 15 118.88634 0 . . . . . . 19 ASN N . 19256 1 189 . 1 1 19 19 ASN ND2 N 15 112.20150 0 . . . . . . 19 ASN ND2 . 19256 1 190 . 1 1 20 20 VAL H H 1 9.50726 0 . . . . . . 20 VAL H . 19256 1 191 . 1 1 20 20 VAL HA H 1 4.41296 0.00748 . . . . . . 20 VAL HA . 19256 1 192 . 1 1 20 20 VAL HB H 1 2.11988 0.01596 . . . . . . 20 VAL HB . 19256 1 193 . 1 1 20 20 VAL HG11 H 1 0.91964 1.23326e-04 . . . . . . 20 VAL HG1# . 19256 1 194 . 1 1 20 20 VAL HG12 H 1 0.91964 1.23326e-04 . . . . . . 20 VAL HG1# . 19256 1 195 . 1 1 20 20 VAL HG13 H 1 0.91964 1.23326e-04 . . . . . . 20 VAL HG1# . 19256 1 196 . 1 1 20 20 VAL HG21 H 1 1.12557 0.00314 . . . . . . 20 VAL HG2# . 19256 1 197 . 1 1 20 20 VAL HG22 H 1 1.12557 0.00314 . . . . . . 20 VAL HG2# . 19256 1 198 . 1 1 20 20 VAL HG23 H 1 1.12557 0.00314 . . . . . . 20 VAL HG2# . 19256 1 199 . 1 1 20 20 VAL C C 13 173.42498 0 . . . . . . 20 VAL C . 19256 1 200 . 1 1 20 20 VAL CA C 13 61.38136 0.02284 . . . . . . 20 VAL CA . 19256 1 201 . 1 1 20 20 VAL CB C 13 34.70402 0.15450 . . . . . . 20 VAL CB . 19256 1 202 . 1 1 20 20 VAL CG1 C 13 21.29671 0 . . . . . . 20 VAL CG1 . 19256 1 203 . 1 1 20 20 VAL CG2 C 13 22.03899 0 . . . . . . 20 VAL CG2 . 19256 1 204 . 1 1 20 20 VAL N N 15 124.04339 0 . . . . . . 20 VAL N . 19256 1 205 . 1 1 21 21 TYR H H 1 8.87418 0 . . . . . . 21 TYR H . 19256 1 206 . 1 1 21 21 TYR HA H 1 5.00724 0.00653 . . . . . . 21 TYR HA . 19256 1 207 . 1 1 21 21 TYR HB2 H 1 2.84387 0.00371 . . . . . . 21 TYR HB2 . 19256 1 208 . 1 1 21 21 TYR HB3 H 1 3.02563 0.00163 . . . . . . 21 TYR HB3 . 19256 1 209 . 1 1 21 21 TYR HD1 H 1 6.98496 0.00440 . . . . . . 21 TYR HD# . 19256 1 210 . 1 1 21 21 TYR HD2 H 1 6.98496 0.00440 . . . . . . 21 TYR HD# . 19256 1 211 . 1 1 21 21 TYR HE1 H 1 6.39698 0.00374 . . . . . . 21 TYR HE# . 19256 1 212 . 1 1 21 21 TYR HE2 H 1 6.39698 0.00374 . . . . . . 21 TYR HE# . 19256 1 213 . 1 1 21 21 TYR C C 13 176.29915 0 . . . . . . 21 TYR C . 19256 1 214 . 1 1 21 21 TYR CA C 13 57.39170 0.04079 . . . . . . 21 TYR CA . 19256 1 215 . 1 1 21 21 TYR CB C 13 38.62952 0.04816 . . . . . . 21 TYR CB . 19256 1 216 . 1 1 21 21 TYR CD1 C 13 133.14179 0.09897 . . . . . . 21 TYR CD# . 19256 1 217 . 1 1 21 21 TYR CD2 C 13 133.14179 0.09897 . . . . . . 21 TYR CD# . 19256 1 218 . 1 1 21 21 TYR CE1 C 13 117.32499 0.44216 . . . . . . 21 TYR CE# . 19256 1 219 . 1 1 21 21 TYR CE2 C 13 117.32499 0.44216 . . . . . . 21 TYR CE# . 19256 1 220 . 1 1 21 21 TYR N N 15 128.41353 0 . . . . . . 21 TYR N . 19256 1 221 . 1 1 22 22 VAL H H 1 8.76107 0 . . . . . . 22 VAL H . 19256 1 222 . 1 1 22 22 VAL HA H 1 4.66860 0.01394 . . . . . . 22 VAL HA . 19256 1 223 . 1 1 22 22 VAL HB H 1 1.98639 0.00488 . . . . . . 22 VAL HB . 19256 1 224 . 1 1 22 22 VAL HG11 H 1 0.72191 0.00423 . . . . . . 22 VAL HG1# . 19256 1 225 . 1 1 22 22 VAL HG12 H 1 0.72191 0.00423 . . . . . . 22 VAL HG1# . 19256 1 226 . 1 1 22 22 VAL HG13 H 1 0.72191 0.00423 . . . . . . 22 VAL HG1# . 19256 1 227 . 1 1 22 22 VAL HG21 H 1 0.73087 4.42254e-04 . . . . . . 22 VAL HG2# . 19256 1 228 . 1 1 22 22 VAL HG22 H 1 0.73087 4.42254e-04 . . . . . . 22 VAL HG2# . 19256 1 229 . 1 1 22 22 VAL HG23 H 1 0.73087 4.42254e-04 . . . . . . 22 VAL HG2# . 19256 1 230 . 1 1 22 22 VAL C C 13 174.72645 0 . . . . . . 22 VAL C . 19256 1 231 . 1 1 22 22 VAL CA C 13 58.98654 0.05842 . . . . . . 22 VAL CA . 19256 1 232 . 1 1 22 22 VAL CB C 13 34.28675 0.06959 . . . . . . 22 VAL CB . 19256 1 233 . 1 1 22 22 VAL CG1 C 13 19.14868 0.05504 . . . . . . 22 VAL CG1 . 19256 1 234 . 1 1 22 22 VAL CG2 C 13 22.11575 0.01874 . . . . . . 22 VAL CG2 . 19256 1 235 . 1 1 22 22 VAL N N 15 116.06338 0 . . . . . . 22 VAL N . 19256 1 236 . 1 1 23 23 ASN H H 1 8.91641 0 . . . . . . 23 ASN H . 19256 1 237 . 1 1 23 23 ASN HA H 1 4.88327 0.00754 . . . . . . 23 ASN HA . 19256 1 238 . 1 1 23 23 ASN HB2 H 1 2.73802 0.00435 . . . . . . 23 ASN HB2 . 19256 1 239 . 1 1 23 23 ASN HB3 H 1 2.73802 0.00435 . . . . . . 23 ASN HB3 . 19256 1 240 . 1 1 23 23 ASN HD21 H 1 7.10610 0 . . . . . . 23 ASN HD21 . 19256 1 241 . 1 1 23 23 ASN HD22 H 1 7.66236 0 . . . . . . 23 ASN HD22 . 19256 1 242 . 1 1 23 23 ASN C C 13 174.53762 0 . . . . . . 23 ASN C . 19256 1 243 . 1 1 23 23 ASN CA C 13 53.14863 0.12591 . . . . . . 23 ASN CA . 19256 1 244 . 1 1 23 23 ASN CB C 13 38.66042 0.02062 . . . . . . 23 ASN CB . 19256 1 245 . 1 1 23 23 ASN CG C 13 176.95209 0.01522 . . . . . . 23 ASN CG . 19256 1 246 . 1 1 23 23 ASN N N 15 124.10688 0 . . . . . . 23 ASN N . 19256 1 247 . 1 1 23 23 ASN ND2 N 15 113.94418 0 . . . . . . 23 ASN ND2 . 19256 1 248 . 1 1 24 24 LEU H H 1 9.09310 0 . . . . . . 24 LEU H . 19256 1 249 . 1 1 24 24 LEU HA H 1 4.73099 0.00755 . . . . . . 24 LEU HA . 19256 1 250 . 1 1 24 24 LEU HB2 H 1 1.32876 0.01481 . . . . . . 24 LEU HB2 . 19256 1 251 . 1 1 24 24 LEU HB3 H 1 1.32876 0.01481 . . . . . . 24 LEU HB3 . 19256 1 252 . 1 1 24 24 LEU HG H 1 1.61390 0.00802 . . . . . . 24 LEU HG . 19256 1 253 . 1 1 24 24 LEU HD11 H 1 0.69650 0.00124 . . . . . . 24 LEU HD1# . 19256 1 254 . 1 1 24 24 LEU HD12 H 1 0.69650 0.00124 . . . . . . 24 LEU HD1# . 19256 1 255 . 1 1 24 24 LEU HD13 H 1 0.69650 0.00124 . . . . . . 24 LEU HD1# . 19256 1 256 . 1 1 24 24 LEU HD21 H 1 0.77757 6.65138e-04 . . . . . . 24 LEU HD2# . 19256 1 257 . 1 1 24 24 LEU HD22 H 1 0.77757 6.65138e-04 . . . . . . 24 LEU HD2# . 19256 1 258 . 1 1 24 24 LEU HD23 H 1 0.77757 6.65138e-04 . . . . . . 24 LEU HD2# . 19256 1 259 . 1 1 24 24 LEU C C 13 176.74529 0 . . . . . . 24 LEU C . 19256 1 260 . 1 1 24 24 LEU CA C 13 52.78532 0.07588 . . . . . . 24 LEU CA . 19256 1 261 . 1 1 24 24 LEU CB C 13 45.85509 0.05497 . . . . . . 24 LEU CB . 19256 1 262 . 1 1 24 24 LEU CG C 13 26.64470 0.07797 . . . . . . 24 LEU CG . 19256 1 263 . 1 1 24 24 LEU CD1 C 13 25.01734 0.04040 . . . . . . 24 LEU CD1 . 19256 1 264 . 1 1 24 24 LEU CD2 C 13 27.16188 0.06440 . . . . . . 24 LEU CD2 . 19256 1 265 . 1 1 24 24 LEU N N 15 124.44537 0 . . . . . . 24 LEU N . 19256 1 266 . 1 1 25 25 ALA H H 1 7.91002 0 . . . . . . 25 ALA H . 19256 1 267 . 1 1 25 25 ALA HA H 1 4.38459 0.00745 . . . . . . 25 ALA HA . 19256 1 268 . 1 1 25 25 ALA HB1 H 1 1.36436 0.00379 . . . . . . 25 ALA HB# . 19256 1 269 . 1 1 25 25 ALA HB2 H 1 1.36436 0.00379 . . . . . . 25 ALA HB# . 19256 1 270 . 1 1 25 25 ALA HB3 H 1 1.36436 0.00379 . . . . . . 25 ALA HB# . 19256 1 271 . 1 1 25 25 ALA CA C 13 50.77661 0.05727 . . . . . . 25 ALA CA . 19256 1 272 . 1 1 25 25 ALA CB C 13 17.95164 0.04406 . . . . . . 25 ALA CB . 19256 1 273 . 1 1 25 25 ALA N N 15 128.80987 0 . . . . . . 25 ALA N . 19256 1 274 . 1 1 26 26 PRO HA H 1 4.49386 0.00234 . . . . . . 26 PRO HA . 19256 1 275 . 1 1 26 26 PRO HB2 H 1 2.11088 0.00633 . . . . . . 26 PRO HB2 . 19256 1 276 . 1 1 26 26 PRO HB3 H 1 2.30958 0.00552 . . . . . . 26 PRO HB3 . 19256 1 277 . 1 1 26 26 PRO HG2 H 1 2.07445 0.00170 . . . . . . 26 PRO HG2 . 19256 1 278 . 1 1 26 26 PRO HG3 H 1 2.07445 0.00170 . . . . . . 26 PRO HG3 . 19256 1 279 . 1 1 26 26 PRO HD2 H 1 3.81021 6.46449e-04 . . . . . . 26 PRO HD2 . 19256 1 280 . 1 1 26 26 PRO HD3 H 1 3.81021 6.46449e-04 . . . . . . 26 PRO HD3 . 19256 1 281 . 1 1 26 26 PRO C C 13 177.40372 0 . . . . . . 26 PRO C . 19256 1 282 . 1 1 26 26 PRO CA C 13 64.31845 0.10090 . . . . . . 26 PRO CA . 19256 1 283 . 1 1 26 26 PRO CB C 13 32.49711 0.09877 . . . . . . 26 PRO CB . 19256 1 284 . 1 1 26 26 PRO CG C 13 27.64532 0.05871 . . . . . . 26 PRO CG . 19256 1 285 . 1 1 26 26 PRO CD C 13 50.63310 0.04618 . . . . . . 26 PRO CD . 19256 1 286 . 1 1 27 27 VAL H H 1 7.34914 0 . . . . . . 27 VAL H . 19256 1 287 . 1 1 27 27 VAL HA H 1 5.22620 0.00810 . . . . . . 27 VAL HA . 19256 1 288 . 1 1 27 27 VAL HB H 1 1.84536 0.00462 . . . . . . 27 VAL HB . 19256 1 289 . 1 1 27 27 VAL HG11 H 1 0.82577 0.00107 . . . . . . 27 VAL HG1# . 19256 1 290 . 1 1 27 27 VAL HG12 H 1 0.82577 0.00107 . . . . . . 27 VAL HG1# . 19256 1 291 . 1 1 27 27 VAL HG13 H 1 0.82577 0.00107 . . . . . . 27 VAL HG1# . 19256 1 292 . 1 1 27 27 VAL HG21 H 1 0.88264 9.74447e-04 . . . . . . 27 VAL HG2# . 19256 1 293 . 1 1 27 27 VAL HG22 H 1 0.88264 9.74447e-04 . . . . . . 27 VAL HG2# . 19256 1 294 . 1 1 27 27 VAL HG23 H 1 0.88264 9.74447e-04 . . . . . . 27 VAL HG2# . 19256 1 295 . 1 1 27 27 VAL C C 13 175.24822 0 . . . . . . 27 VAL C . 19256 1 296 . 1 1 27 27 VAL CA C 13 60.27462 0.04691 . . . . . . 27 VAL CA . 19256 1 297 . 1 1 27 27 VAL CB C 13 35.85797 0.03406 . . . . . . 27 VAL CB . 19256 1 298 . 1 1 27 27 VAL CG1 C 13 21.34347 0.07627 . . . . . . 27 VAL CG1 . 19256 1 299 . 1 1 27 27 VAL CG2 C 13 21.34347 0.07627 . . . . . . 27 VAL CG2 . 19256 1 300 . 1 1 27 27 VAL N N 15 117.87607 0 . . . . . . 27 VAL N . 19256 1 301 . 1 1 28 28 VAL H H 1 8.64019 0 . . . . . . 28 VAL H . 19256 1 302 . 1 1 28 28 VAL HA H 1 4.24436 0.00935 . . . . . . 28 VAL HA . 19256 1 303 . 1 1 28 28 VAL HB H 1 1.89052 0.00404 . . . . . . 28 VAL HB . 19256 1 304 . 1 1 28 28 VAL HG11 H 1 0.92951 0.00515 . . . . . . 28 VAL HG1# . 19256 1 305 . 1 1 28 28 VAL HG12 H 1 0.92951 0.00515 . . . . . . 28 VAL HG1# . 19256 1 306 . 1 1 28 28 VAL HG13 H 1 0.92951 0.00515 . . . . . . 28 VAL HG1# . 19256 1 307 . 1 1 28 28 VAL HG21 H 1 0.94386 0.00433 . . . . . . 28 VAL HG2# . 19256 1 308 . 1 1 28 28 VAL HG22 H 1 0.94386 0.00433 . . . . . . 28 VAL HG2# . 19256 1 309 . 1 1 28 28 VAL HG23 H 1 0.94386 0.00433 . . . . . . 28 VAL HG2# . 19256 1 310 . 1 1 28 28 VAL C C 13 172.11788 0 . . . . . . 28 VAL C . 19256 1 311 . 1 1 28 28 VAL CA C 13 60.77371 0.04641 . . . . . . 28 VAL CA . 19256 1 312 . 1 1 28 28 VAL CB C 13 34.65713 0.05517 . . . . . . 28 VAL CB . 19256 1 313 . 1 1 28 28 VAL CG1 C 13 20.86012 0.04367 . . . . . . 28 VAL CG1 . 19256 1 314 . 1 1 28 28 VAL CG2 C 13 21.92319 0.03295 . . . . . . 28 VAL CG2 . 19256 1 315 . 1 1 28 28 VAL N N 15 126.28952 0 . . . . . . 28 VAL N . 19256 1 316 . 1 1 29 29 ASN H H 1 8.12721 0 . . . . . . 29 ASN H . 19256 1 317 . 1 1 29 29 ASN HA H 1 4.88111 0.00991 . . . . . . 29 ASN HA . 19256 1 318 . 1 1 29 29 ASN HB2 H 1 2.30188 0.02950 . . . . . . 29 ASN HB2 . 19256 1 319 . 1 1 29 29 ASN HB3 H 1 2.71551 0.01185 . . . . . . 29 ASN HB3 . 19256 1 320 . 1 1 29 29 ASN HD21 H 1 6.83519 0 . . . . . . 29 ASN HD21 . 19256 1 321 . 1 1 29 29 ASN HD22 H 1 7.32609 0 . . . . . . 29 ASN HD22 . 19256 1 322 . 1 1 29 29 ASN C C 13 175.97456 0 . . . . . . 29 ASN C . 19256 1 323 . 1 1 29 29 ASN CA C 13 52.79422 0.09615 . . . . . . 29 ASN CA . 19256 1 324 . 1 1 29 29 ASN CB C 13 40.44354 0.03866 . . . . . . 29 ASN CB . 19256 1 325 . 1 1 29 29 ASN CG C 13 176.76145 0.00813 . . . . . . 29 ASN CG . 19256 1 326 . 1 1 29 29 ASN N N 15 121.47405 0 . . . . . . 29 ASN N . 19256 1 327 . 1 1 29 29 ASN ND2 N 15 111.38385 0 . . . . . . 29 ASN ND2 . 19256 1 328 . 1 1 30 30 VAL H H 1 8.63292 0 . . . . . . 30 VAL H . 19256 1 329 . 1 1 30 30 VAL HA H 1 3.49440 0.01676 . . . . . . 30 VAL HA . 19256 1 330 . 1 1 30 30 VAL HB H 1 1.90401 0.00543 . . . . . . 30 VAL HB . 19256 1 331 . 1 1 30 30 VAL HG11 H 1 0.87056 2.95097e-04 . . . . . . 30 VAL HG1# . 19256 1 332 . 1 1 30 30 VAL HG12 H 1 0.87056 2.95097e-04 . . . . . . 30 VAL HG1# . 19256 1 333 . 1 1 30 30 VAL HG13 H 1 0.87056 2.95097e-04 . . . . . . 30 VAL HG1# . 19256 1 334 . 1 1 30 30 VAL HG21 H 1 0.93263 0.00138 . . . . . . 30 VAL HG2# . 19256 1 335 . 1 1 30 30 VAL HG22 H 1 0.93263 0.00138 . . . . . . 30 VAL HG2# . 19256 1 336 . 1 1 30 30 VAL HG23 H 1 0.93263 0.00138 . . . . . . 30 VAL HG2# . 19256 1 337 . 1 1 30 30 VAL C C 13 177.76719 0 . . . . . . 30 VAL C . 19256 1 338 . 1 1 30 30 VAL CA C 13 65.82408 0.12589 . . . . . . 30 VAL CA . 19256 1 339 . 1 1 30 30 VAL CB C 13 31.45834 0.06688 . . . . . . 30 VAL CB . 19256 1 340 . 1 1 30 30 VAL CG1 C 13 21.13734 0.02316 . . . . . . 30 VAL CG1 . 19256 1 341 . 1 1 30 30 VAL CG2 C 13 22.09852 0.06692 . . . . . . 30 VAL CG2 . 19256 1 342 . 1 1 30 30 VAL N N 15 119.45855 0 . . . . . . 30 VAL N . 19256 1 343 . 1 1 31 31 GLY H H 1 8.80518 0 . . . . . . 31 GLY H . 19256 1 344 . 1 1 31 31 GLY HA2 H 1 3.61716 0.00747 . . . . . . 31 GLY HA2 . 19256 1 345 . 1 1 31 31 GLY HA3 H 1 4.27880 0.00653 . . . . . . 31 GLY HA3 . 19256 1 346 . 1 1 31 31 GLY C C 13 173.71892 0 . . . . . . 31 GLY C . 19256 1 347 . 1 1 31 31 GLY CA C 13 45.16330 0.03139 . . . . . . 31 GLY CA . 19256 1 348 . 1 1 31 31 GLY N N 15 115.17880 0 . . . . . . 31 GLY N . 19256 1 349 . 1 1 32 32 GLN H H 1 8.12648 0 . . . . . . 32 GLN H . 19256 1 350 . 1 1 32 32 GLN HA H 1 4.60819 0.00881 . . . . . . 32 GLN HA . 19256 1 351 . 1 1 32 32 GLN HB2 H 1 2.24044 0.00966 . . . . . . 32 GLN HB2 . 19256 1 352 . 1 1 32 32 GLN HB3 H 1 2.24044 0.00966 . . . . . . 32 GLN HB3 . 19256 1 353 . 1 1 32 32 GLN HG2 H 1 2.37039 0.00351 . . . . . . 32 GLN HG2 . 19256 1 354 . 1 1 32 32 GLN HG3 H 1 2.37039 0.00351 . . . . . . 32 GLN HG3 . 19256 1 355 . 1 1 32 32 GLN HE21 H 1 6.92836 0 . . . . . . 32 GLN HE21 . 19256 1 356 . 1 1 32 32 GLN HE22 H 1 7.67077 0 . . . . . . 32 GLN HE22 . 19256 1 357 . 1 1 32 32 GLN C C 13 174.65213 0 . . . . . . 32 GLN C . 19256 1 358 . 1 1 32 32 GLN CA C 13 54.18546 0.05336 . . . . . . 32 GLN CA . 19256 1 359 . 1 1 32 32 GLN CB C 13 30.74970 0.02547 . . . . . . 32 GLN CB . 19256 1 360 . 1 1 32 32 GLN CG C 13 34.12877 0.03891 . . . . . . 32 GLN CG . 19256 1 361 . 1 1 32 32 GLN CD C 13 180.67169 0.01469 . . . . . . 32 GLN CD . 19256 1 362 . 1 1 32 32 GLN N N 15 119.80749 0 . . . . . . 32 GLN N . 19256 1 363 . 1 1 32 32 GLN NE2 N 15 113.12750 0 . . . . . . 32 GLN NE2 . 19256 1 364 . 1 1 33 33 ASN H H 1 8.53411 0 . . . . . . 33 ASN H . 19256 1 365 . 1 1 33 33 ASN HA H 1 5.38418 0.00858 . . . . . . 33 ASN HA . 19256 1 366 . 1 1 33 33 ASN HB2 H 1 2.27845 0.00708 . . . . . . 33 ASN HB2 . 19256 1 367 . 1 1 33 33 ASN HB3 H 1 2.70416 0.00789 . . . . . . 33 ASN HB3 . 19256 1 368 . 1 1 33 33 ASN HD21 H 1 6.89277 0 . . . . . . 33 ASN HD21 . 19256 1 369 . 1 1 33 33 ASN HD22 H 1 7.46486 0 . . . . . . 33 ASN HD22 . 19256 1 370 . 1 1 33 33 ASN C C 13 174.91400 0 . . . . . . 33 ASN C . 19256 1 371 . 1 1 33 33 ASN CA C 13 52.63660 0.06004 . . . . . . 33 ASN CA . 19256 1 372 . 1 1 33 33 ASN CB C 13 40.41052 0.06129 . . . . . . 33 ASN CB . 19256 1 373 . 1 1 33 33 ASN CG C 13 175.49533 0.00798 . . . . . . 33 ASN CG . 19256 1 374 . 1 1 33 33 ASN N N 15 116.73434 0 . . . . . . 33 ASN N . 19256 1 375 . 1 1 33 33 ASN ND2 N 15 111.79283 0 . . . . . . 33 ASN ND2 . 19256 1 376 . 1 1 34 34 LEU H H 1 9.84946 0 . . . . . . 34 LEU H . 19256 1 377 . 1 1 34 34 LEU HA H 1 4.50569 0.00955 . . . . . . 34 LEU HA . 19256 1 378 . 1 1 34 34 LEU HB2 H 1 1.37666 0.00791 . . . . . . 34 LEU HB2 . 19256 1 379 . 1 1 34 34 LEU HB3 H 1 1.88112 0.00744 . . . . . . 34 LEU HB3 . 19256 1 380 . 1 1 34 34 LEU HG H 1 1.22692 0.00893 . . . . . . 34 LEU HG . 19256 1 381 . 1 1 34 34 LEU HD11 H 1 0.47231 9.42588e-04 . . . . . . 34 LEU HD1 . 19256 1 382 . 1 1 34 34 LEU HD12 H 1 0.47231 9.42588e-04 . . . . . . 34 LEU HD1 . 19256 1 383 . 1 1 34 34 LEU HD13 H 1 0.47231 9.42588e-04 . . . . . . 34 LEU HD1 . 19256 1 384 . 1 1 34 34 LEU HD21 H 1 0.93862 0.00482 . . . . . . 34 LEU HD2 . 19256 1 385 . 1 1 34 34 LEU HD22 H 1 0.93862 0.00482 . . . . . . 34 LEU HD2 . 19256 1 386 . 1 1 34 34 LEU HD23 H 1 0.93862 0.00482 . . . . . . 34 LEU HD2 . 19256 1 387 . 1 1 34 34 LEU C C 13 174.29170 0 . . . . . . 34 LEU C . 19256 1 388 . 1 1 34 34 LEU CA C 13 54.24483 0.04017 . . . . . . 34 LEU CA . 19256 1 389 . 1 1 34 34 LEU CB C 13 43.62713 0.06490 . . . . . . 34 LEU CB . 19256 1 390 . 1 1 34 34 LEU CG C 13 27.37203 0.06307 . . . . . . 34 LEU CG . 19256 1 391 . 1 1 34 34 LEU CD1 C 13 26.69673 0.07077 . . . . . . 34 LEU CD1 . 19256 1 392 . 1 1 34 34 LEU CD2 C 13 24.91970 0.04508 . . . . . . 34 LEU CD2 . 19256 1 393 . 1 1 34 34 LEU N N 15 126.36022 0 . . . . . . 34 LEU N . 19256 1 394 . 1 1 35 35 VAL H H 1 8.63623 0 . . . . . . 35 VAL H . 19256 1 395 . 1 1 35 35 VAL HA H 1 4.44185 0.00617 . . . . . . 35 VAL HA . 19256 1 396 . 1 1 35 35 VAL HB H 1 1.79429 0.00953 . . . . . . 35 VAL HB . 19256 1 397 . 1 1 35 35 VAL HG11 H 1 0.41892 0.00968 . . . . . . 35 VAL HG1# . 19256 1 398 . 1 1 35 35 VAL HG12 H 1 0.41892 0.00968 . . . . . . 35 VAL HG1# . 19256 1 399 . 1 1 35 35 VAL HG13 H 1 0.41892 0.00968 . . . . . . 35 VAL HG1# . 19256 1 400 . 1 1 35 35 VAL HG21 H 1 0.59649 0.00371 . . . . . . 35 VAL HG2# . 19256 1 401 . 1 1 35 35 VAL HG22 H 1 0.59649 0.00371 . . . . . . 35 VAL HG2# . 19256 1 402 . 1 1 35 35 VAL HG23 H 1 0.59649 0.00371 . . . . . . 35 VAL HG2# . 19256 1 403 . 1 1 35 35 VAL C C 13 176.26173 0 . . . . . . 35 VAL C . 19256 1 404 . 1 1 35 35 VAL CA C 13 61.22412 0.04509 . . . . . . 35 VAL CA . 19256 1 405 . 1 1 35 35 VAL CB C 13 32.82367 0.05132 . . . . . . 35 VAL CB . 19256 1 406 . 1 1 35 35 VAL CG1 C 13 20.07732 0.03910 . . . . . . 35 VAL CG1 . 19256 1 407 . 1 1 35 35 VAL CG2 C 13 21.39144 0.02108 . . . . . . 35 VAL CG2 . 19256 1 408 . 1 1 35 35 VAL N N 15 127.39846 0 . . . . . . 35 VAL N . 19256 1 409 . 1 1 36 36 VAL H H 1 8.94570 0 . . . . . . 36 VAL H . 19256 1 410 . 1 1 36 36 VAL HA H 1 4.06965 0.00907 . . . . . . 36 VAL HA . 19256 1 411 . 1 1 36 36 VAL HB H 1 1.93807 0.00201 . . . . . . 36 VAL HB . 19256 1 412 . 1 1 36 36 VAL HG11 H 1 0.47304 0.01738 . . . . . . 36 VAL HG1# . 19256 1 413 . 1 1 36 36 VAL HG12 H 1 0.47304 0.01738 . . . . . . 36 VAL HG1# . 19256 1 414 . 1 1 36 36 VAL HG13 H 1 0.47304 0.01738 . . . . . . 36 VAL HG1# . 19256 1 415 . 1 1 36 36 VAL HG21 H 1 0.63528 0.00695 . . . . . . 36 VAL HG2# . 19256 1 416 . 1 1 36 36 VAL HG22 H 1 0.63528 0.00695 . . . . . . 36 VAL HG2# . 19256 1 417 . 1 1 36 36 VAL HG23 H 1 0.63528 0.00695 . . . . . . 36 VAL HG2# . 19256 1 418 . 1 1 36 36 VAL C C 13 174.29667 0 . . . . . . 36 VAL C . 19256 1 419 . 1 1 36 36 VAL CA C 13 60.23853 0.06387 . . . . . . 36 VAL CA . 19256 1 420 . 1 1 36 36 VAL CB C 13 31.48616 0.03854 . . . . . . 36 VAL CB . 19256 1 421 . 1 1 36 36 VAL CG1 C 13 19.27826 0.03366 . . . . . . 36 VAL CG1 . 19256 1 422 . 1 1 36 36 VAL CG2 C 13 21.06983 0.01262 . . . . . . 36 VAL CG2 . 19256 1 423 . 1 1 36 36 VAL N N 15 129.13072 0 . . . . . . 36 VAL N . 19256 1 424 . 1 1 37 37 ASP H H 1 8.99843 0 . . . . . . 37 ASP H . 19256 1 425 . 1 1 37 37 ASP HA H 1 4.73730 0.01537 . . . . . . 37 ASP HA . 19256 1 426 . 1 1 37 37 ASP HB2 H 1 2.26743 0.00685 . . . . . . 37 ASP HB2 . 19256 1 427 . 1 1 37 37 ASP HB3 H 1 3.00306 0.00399 . . . . . . 37 ASP HB3 . 19256 1 428 . 1 1 37 37 ASP C C 13 176.42930 0 . . . . . . 37 ASP C . 19256 1 429 . 1 1 37 37 ASP CA C 13 53.36653 0.10945 . . . . . . 37 ASP CA . 19256 1 430 . 1 1 37 37 ASP CB C 13 40.00254 0.02593 . . . . . . 37 ASP CB . 19256 1 431 . 1 1 37 37 ASP N N 15 126.53961 0 . . . . . . 37 ASP N . 19256 1 432 . 1 1 38 38 LEU H H 1 8.50598 0 . . . . . . 38 LEU H . 19256 1 433 . 1 1 38 38 LEU HA H 1 4.26189 0.00952 . . . . . . 38 LEU HA . 19256 1 434 . 1 1 38 38 LEU HB2 H 1 1.66205 0.00663 . . . . . . 38 LEU HB2 . 19256 1 435 . 1 1 38 38 LEU HB3 H 1 1.80600 0.01134 . . . . . . 38 LEU HB3 . 19256 1 436 . 1 1 38 38 LEU HG H 1 1.56692 0.00932 . . . . . . 38 LEU HG . 19256 1 437 . 1 1 38 38 LEU HD11 H 1 0.67713 0.00606 . . . . . . 38 LEU HD1# . 19256 1 438 . 1 1 38 38 LEU HD12 H 1 0.67713 0.00606 . . . . . . 38 LEU HD1# . 19256 1 439 . 1 1 38 38 LEU HD13 H 1 0.67713 0.00606 . . . . . . 38 LEU HD1# . 19256 1 440 . 1 1 38 38 LEU HD21 H 1 0.69193 0.00165 . . . . . . 38 LEU HD2# . 19256 1 441 . 1 1 38 38 LEU HD22 H 1 0.69193 0.00165 . . . . . . 38 LEU HD2# . 19256 1 442 . 1 1 38 38 LEU HD23 H 1 0.69193 0.00165 . . . . . . 38 LEU HD2# . 19256 1 443 . 1 1 38 38 LEU C C 13 177.81977 0 . . . . . . 38 LEU C . 19256 1 444 . 1 1 38 38 LEU CA C 13 54.96530 0.05048 . . . . . . 38 LEU CA . 19256 1 445 . 1 1 38 38 LEU CB C 13 39.61700 0.03325 . . . . . . 38 LEU CB . 19256 1 446 . 1 1 38 38 LEU CG C 13 27.39480 0.01162 . . . . . . 38 LEU CG . 19256 1 447 . 1 1 38 38 LEU CD1 C 13 23.72038 0.03441 . . . . . . 38 LEU CD1 . 19256 1 448 . 1 1 38 38 LEU CD2 C 13 25.10199 0.02822 . . . . . . 38 LEU CD2 . 19256 1 449 . 1 1 38 38 LEU N N 15 125.20072 0 . . . . . . 38 LEU N . 19256 1 450 . 1 1 39 39 SER H H 1 8.72825 0 . . . . . . 39 SER H . 19256 1 451 . 1 1 39 39 SER HA H 1 4.50817 0.01128 . . . . . . 39 SER HA . 19256 1 452 . 1 1 39 39 SER HB2 H 1 3.88356 0.01491 . . . . . . 39 SER HB2 . 19256 1 453 . 1 1 39 39 SER HB3 H 1 3.88356 0.01491 . . . . . . 39 SER HB3 . 19256 1 454 . 1 1 39 39 SER C C 13 174.09422 0 . . . . . . 39 SER C . 19256 1 455 . 1 1 39 39 SER CA C 13 61.12753 0.04180 . . . . . . 39 SER CA . 19256 1 456 . 1 1 39 39 SER CB C 13 63.33719 0.06563 . . . . . . 39 SER CB . 19256 1 457 . 1 1 39 39 SER N N 15 120.21570 0 . . . . . . 39 SER N . 19256 1 458 . 1 1 40 40 THR H H 1 6.66799 0 . . . . . . 40 THR H . 19256 1 459 . 1 1 40 40 THR HA H 1 4.41718 0.01069 . . . . . . 40 THR HA . 19256 1 460 . 1 1 40 40 THR HB H 1 4.54062 0.00639 . . . . . . 40 THR HB . 19256 1 461 . 1 1 40 40 THR HG21 H 1 1.20997 1.41832e-04 . . . . . . 40 THR HG2# . 19256 1 462 . 1 1 40 40 THR HG22 H 1 1.20997 1.41832e-04 . . . . . . 40 THR HG2# . 19256 1 463 . 1 1 40 40 THR HG23 H 1 1.20997 1.41832e-04 . . . . . . 40 THR HG2# . 19256 1 464 . 1 1 40 40 THR C C 13 174.70839 0 . . . . . . 40 THR C . 19256 1 465 . 1 1 40 40 THR CA C 13 61.14093 0.05486 . . . . . . 40 THR CA . 19256 1 466 . 1 1 40 40 THR CB C 13 69.09566 0.03995 . . . . . . 40 THR CB . 19256 1 467 . 1 1 40 40 THR CG2 C 13 22.11459 0.01202 . . . . . . 40 THR CG2 . 19256 1 468 . 1 1 40 40 THR N N 15 105.55636 0 . . . . . . 40 THR N . 19256 1 469 . 1 1 41 41 GLN H H 1 7.59618 0 . . . . . . 41 GLN H . 19256 1 470 . 1 1 41 41 GLN HA H 1 4.65072 0.01017 . . . . . . 41 GLN HA . 19256 1 471 . 1 1 41 41 GLN HB2 H 1 1.73588 0 . . . . . . 41 GLN HB2 . 19256 1 472 . 1 1 41 41 GLN HB3 H 1 2.34838 0.00842 . . . . . . 41 GLN HB3 . 19256 1 473 . 1 1 41 41 GLN HG2 H 1 2.46725 0 . . . . . . 41 GLN HG2 . 19256 1 474 . 1 1 41 41 GLN HG3 H 1 2.47521 0.00566 . . . . . . 41 GLN HG3 . 19256 1 475 . 1 1 41 41 GLN HE21 H 1 6.80855 0 . . . . . . 41 GLN HE21 . 19256 1 476 . 1 1 41 41 GLN HE22 H 1 7.49491 0 . . . . . . 41 GLN HE22 . 19256 1 477 . 1 1 41 41 GLN C C 13 173.94512 0 . . . . . . 41 GLN C . 19256 1 478 . 1 1 41 41 GLN CA C 13 55.87600 0.04591 . . . . . . 41 GLN CA . 19256 1 479 . 1 1 41 41 GLN CB C 13 32.89477 0.02771 . . . . . . 41 GLN CB . 19256 1 480 . 1 1 41 41 GLN CD C 13 178.27272 0.00457 . . . . . . 41 GLN CD . 19256 1 481 . 1 1 41 41 GLN N N 15 117.06261 0 . . . . . . 41 GLN N . 19256 1 482 . 1 1 41 41 GLN NE2 N 15 111.86584 0 . . . . . . 41 GLN NE2 . 19256 1 483 . 1 1 42 42 ILE H H 1 7.21052 0 . . . . . . 42 ILE H . 19256 1 484 . 1 1 42 42 ILE HA H 1 4.00859 0.00843 . . . . . . 42 ILE HA . 19256 1 485 . 1 1 42 42 ILE HB H 1 1.36255 0.00982 . . . . . . 42 ILE HB . 19256 1 486 . 1 1 42 42 ILE HG12 H 1 1.21040 0 . . . . . . 42 ILE HG12 . 19256 1 487 . 1 1 42 42 ILE HG13 H 1 1.21040 0 . . . . . . 42 ILE HG13 . 19256 1 488 . 1 1 42 42 ILE HG21 H 1 -0.15862 0.00714 . . . . . . 42 ILE HG2# . 19256 1 489 . 1 1 42 42 ILE HG22 H 1 -0.15862 0.00714 . . . . . . 42 ILE HG2# . 19256 1 490 . 1 1 42 42 ILE HG23 H 1 -0.15862 0.00714 . . . . . . 42 ILE HG2# . 19256 1 491 . 1 1 42 42 ILE HD11 H 1 0.10818 0.00667 . . . . . . 42 ILE HD1# . 19256 1 492 . 1 1 42 42 ILE HD12 H 1 0.10818 0.00667 . . . . . . 42 ILE HD1# . 19256 1 493 . 1 1 42 42 ILE HD13 H 1 0.10818 0.00667 . . . . . . 42 ILE HD1# . 19256 1 494 . 1 1 42 42 ILE C C 13 172.47765 0 . . . . . . 42 ILE C . 19256 1 495 . 1 1 42 42 ILE CA C 13 61.42285 0.06102 . . . . . . 42 ILE CA . 19256 1 496 . 1 1 42 42 ILE CB C 13 40.74202 0.04610 . . . . . . 42 ILE CB . 19256 1 497 . 1 1 42 42 ILE CG1 C 13 27.16100 0.06161 . . . . . . 42 ILE CG1 . 19256 1 498 . 1 1 42 42 ILE CG2 C 13 17.22009 0.04610 . . . . . . 42 ILE CG2 . 19256 1 499 . 1 1 42 42 ILE CD1 C 13 14.08411 0.05283 . . . . . . 42 ILE CD1 . 19256 1 500 . 1 1 42 42 ILE N N 15 117.89696 0 . . . . . . 42 ILE N . 19256 1 501 . 1 1 43 43 PHE H H 1 8.57161 0 . . . . . . 43 PHE H . 19256 1 502 . 1 1 43 43 PHE HA H 1 5.04509 0.01215 . . . . . . 43 PHE HA . 19256 1 503 . 1 1 43 43 PHE HB2 H 1 2.64464 0.00980 . . . . . . 43 PHE HB2 . 19256 1 504 . 1 1 43 43 PHE HB3 H 1 2.64464 0.00980 . . . . . . 43 PHE HB3 . 19256 1 505 . 1 1 43 43 PHE HD1 H 1 6.74954 0.00532 . . . . . . 43 PHE HD# . 19256 1 506 . 1 1 43 43 PHE HD2 H 1 6.74954 0.00532 . . . . . . 43 PHE HD# . 19256 1 507 . 1 1 43 43 PHE HE1 H 1 7.06201 0.00436 . . . . . . 43 PHE HE# . 19256 1 508 . 1 1 43 43 PHE HE2 H 1 7.06201 0.00436 . . . . . . 43 PHE HE# . 19256 1 509 . 1 1 43 43 PHE C C 13 175.27252 0 . . . . . . 43 PHE C . 19256 1 510 . 1 1 43 43 PHE CA C 13 55.38029 0.05350 . . . . . . 43 PHE CA . 19256 1 511 . 1 1 43 43 PHE CB C 13 43.20859 0.04412 . . . . . . 43 PHE CB . 19256 1 512 . 1 1 43 43 PHE CD1 C 13 131.26897 0.08201 . . . . . . 43 PHE CD# . 19256 1 513 . 1 1 43 43 PHE CD2 C 13 131.26897 0.08201 . . . . . . 43 PHE CD# . 19256 1 514 . 1 1 43 43 PHE CE1 C 13 130.93288 0.19542 . . . . . . 43 PHE CE# . 19256 1 515 . 1 1 43 43 PHE CE2 C 13 130.93288 0.19542 . . . . . . 43 PHE CE# . 19256 1 516 . 1 1 43 43 PHE N N 15 123.31628 0 . . . . . . 43 PHE N . 19256 1 517 . 1 1 44 44 CYS H H 1 9.20481 0 . . . . . . 44 CYS H . 19256 1 518 . 1 1 44 44 CYS HA H 1 5.27267 0.01139 . . . . . . 44 CYS HA . 19256 1 519 . 1 1 44 44 CYS HB2 H 1 1.80453 0.00597 . . . . . . 44 CYS HB2 . 19256 1 520 . 1 1 44 44 CYS HB3 H 1 2.05034 0.01692 . . . . . . 44 CYS HB3 . 19256 1 521 . 1 1 44 44 CYS C C 13 172.77296 0 . . . . . . 44 CYS C . 19256 1 522 . 1 1 44 44 CYS CA C 13 55.93683 0.03585 . . . . . . 44 CYS CA . 19256 1 523 . 1 1 44 44 CYS CB C 13 49.96361 0.04713 . . . . . . 44 CYS CB . 19256 1 524 . 1 1 44 44 CYS N N 15 117.71558 0 . . . . . . 44 CYS N . 19256 1 525 . 1 1 45 45 HIS H H 1 7.41548 0 . . . . . . 45 HIS H . 19256 1 526 . 1 1 45 45 HIS HA H 1 5.55369 0.01501 . . . . . . 45 HIS HA . 19256 1 527 . 1 1 45 45 HIS HB2 H 1 2.94621 0.01529 . . . . . . 45 HIS HB2 . 19256 1 528 . 1 1 45 45 HIS HB3 H 1 3.08834 0.01756 . . . . . . 45 HIS HB3 . 19256 1 529 . 1 1 45 45 HIS HD2 H 1 6.42342 0 . . . . . . 45 HIS HD2 . 19256 1 530 . 1 1 45 45 HIS HE1 H 1 8.41425 0 . . . . . . 45 HIS HE1 . 19256 1 531 . 1 1 45 45 HIS C C 13 169.93674 0 . . . . . . 45 HIS C . 19256 1 532 . 1 1 45 45 HIS CA C 13 55.40612 0.04508 . . . . . . 45 HIS CA . 19256 1 533 . 1 1 45 45 HIS CB C 13 31.67463 0.04776 . . . . . . 45 HIS CB . 19256 1 534 . 1 1 45 45 HIS CD2 C 13 119.92782 0 . . . . . . 45 HIS CD2 . 19256 1 535 . 1 1 45 45 HIS CE1 C 13 134.87996 0 . . . . . . 45 HIS CE1 . 19256 1 536 . 1 1 45 45 HIS N N 15 112.26699 0 . . . . . . 45 HIS N . 19256 1 537 . 1 1 46 46 ASN H H 1 7.85675 0 . . . . . . 46 ASN H . 19256 1 538 . 1 1 46 46 ASN HA H 1 4.84888 0.01255 . . . . . . 46 ASN HA . 19256 1 539 . 1 1 46 46 ASN HB2 H 1 2.51898 0.01531 . . . . . . 46 ASN HB2 . 19256 1 540 . 1 1 46 46 ASN HB3 H 1 2.51898 0.01531 . . . . . . 46 ASN HB3 . 19256 1 541 . 1 1 46 46 ASN C C 13 176.03501 0 . . . . . . 46 ASN C . 19256 1 542 . 1 1 46 46 ASN CA C 13 51.82654 0.05100 . . . . . . 46 ASN CA . 19256 1 543 . 1 1 46 46 ASN CB C 13 41.12188 0.06630 . . . . . . 46 ASN CB . 19256 1 544 . 1 1 46 46 ASN N N 15 118.33560 0 . . . . . . 46 ASN N . 19256 1 545 . 1 1 47 47 ASP H H 1 8.85266 0 . . . . . . 47 ASP H . 19256 1 546 . 1 1 47 47 ASP C C 13 176.06214 0 . . . . . . 47 ASP C . 19256 1 547 . 1 1 47 47 ASP CA C 13 57.57807 0.03004 . . . . . . 47 ASP CA . 19256 1 548 . 1 1 47 47 ASP N N 15 123.13964 0 . . . . . . 47 ASP N . 19256 1 549 . 1 1 48 48 TYR H H 1 9.47280 0 . . . . . . 48 TYR H . 19256 1 550 . 1 1 48 48 TYR CA C 13 57.48218 0 . . . . . . 48 TYR CA . 19256 1 551 . 1 1 48 48 TYR N N 15 118.76985 0 . . . . . . 48 TYR N . 19256 1 552 . 1 1 49 49 PRO HA H 1 4.10759 5.21830e-04 . . . . . . 49 PRO HA . 19256 1 553 . 1 1 49 49 PRO HB2 H 1 2.04837 0.00168 . . . . . . 49 PRO HB2 . 19256 1 554 . 1 1 49 49 PRO HB3 H 1 2.32838 0.00318 . . . . . . 49 PRO HB3 . 19256 1 555 . 1 1 49 49 PRO HG2 H 1 1.98620 0.00138 . . . . . . 49 PRO HG2 . 19256 1 556 . 1 1 49 49 PRO HD2 H 1 3.31925 5.64887e-04 . . . . . . 49 PRO HD2 . 19256 1 557 . 1 1 49 49 PRO HD3 H 1 3.40264 0.00834 . . . . . . 49 PRO HD3 . 19256 1 558 . 1 1 49 49 PRO C C 13 177.35918 0 . . . . . . 49 PRO C . 19256 1 559 . 1 1 49 49 PRO CA C 13 64.12586 0.11540 . . . . . . 49 PRO CA . 19256 1 560 . 1 1 49 49 PRO CB C 13 31.73283 0.05460 . . . . . . 49 PRO CB . 19256 1 561 . 1 1 49 49 PRO CG C 13 26.50539 0.05112 . . . . . . 49 PRO CG . 19256 1 562 . 1 1 49 49 PRO CD C 13 48.97291 0.02709 . . . . . . 49 PRO CD . 19256 1 563 . 1 1 50 50 GLU H H 1 9.16925 0 . . . . . . 50 GLU H . 19256 1 564 . 1 1 50 50 GLU HA H 1 4.03483 0.00900 . . . . . . 50 GLU HA . 19256 1 565 . 1 1 50 50 GLU HB2 H 1 1.95326 7.19982e-04 . . . . . . 50 GLU HB2 . 19256 1 566 . 1 1 50 50 GLU HB3 H 1 1.99799 0.00198 . . . . . . 50 GLU HB3 . 19256 1 567 . 1 1 50 50 GLU HG2 H 1 2.25663 0.00531 . . . . . . 50 GLU HG2 . 19256 1 568 . 1 1 50 50 GLU HG3 H 1 2.47389 0.00387 . . . . . . 50 GLU HG3 . 19256 1 569 . 1 1 50 50 GLU C C 13 177.41681 0 . . . . . . 50 GLU C . 19256 1 570 . 1 1 50 50 GLU CA C 13 59.62246 0.04250 . . . . . . 50 GLU CA . 19256 1 571 . 1 1 50 50 GLU CB C 13 28.42871 0.04706 . . . . . . 50 GLU CB . 19256 1 572 . 1 1 50 50 GLU CG C 13 36.83124 0.03707 . . . . . . 50 GLU CG . 19256 1 573 . 1 1 50 50 GLU N N 15 119.74414 0 . . . . . . 50 GLU N . 19256 1 574 . 1 1 51 51 THR H H 1 7.28538 0 . . . . . . 51 THR H . 19256 1 575 . 1 1 51 51 THR HA H 1 4.45551 0.00997 . . . . . . 51 THR HA . 19256 1 576 . 1 1 51 51 THR HB H 1 3.83431 0.01137 . . . . . . 51 THR HB . 19256 1 577 . 1 1 51 51 THR HG21 H 1 1.13081 9.56511e-04 . . . . . . 51 THR HG2# . 19256 1 578 . 1 1 51 51 THR HG22 H 1 1.13081 9.56511e-04 . . . . . . 51 THR HG2# . 19256 1 579 . 1 1 51 51 THR HG23 H 1 1.13081 9.56511e-04 . . . . . . 51 THR HG2# . 19256 1 580 . 1 1 51 51 THR C C 13 173.43598 0 . . . . . . 51 THR C . 19256 1 581 . 1 1 51 51 THR CA C 13 62.81543 0.05095 . . . . . . 51 THR CA . 19256 1 582 . 1 1 51 51 THR CB C 13 71.56947 0.05793 . . . . . . 51 THR CB . 19256 1 583 . 1 1 51 51 THR CG2 C 13 22.71810 0 . . . . . . 51 THR CG2 . 19256 1 584 . 1 1 51 51 THR N N 15 108.80485 0 . . . . . . 51 THR N . 19256 1 585 . 1 1 52 52 ILE H H 1 8.30332 0 . . . . . . 52 ILE H . 19256 1 586 . 1 1 52 52 ILE HA H 1 4.23987 0.01224 . . . . . . 52 ILE HA . 19256 1 587 . 1 1 52 52 ILE HB H 1 1.60822 0.00537 . . . . . . 52 ILE HB . 19256 1 588 . 1 1 52 52 ILE HG12 H 1 1.36860 0.00384 . . . . . . 52 ILE HG12 . 19256 1 589 . 1 1 52 52 ILE HG13 H 1 0.37578 0.00872 . . . . . . 52 ILE HG13 . 19256 1 590 . 1 1 52 52 ILE HG21 H 1 0.91086 0.00375 . . . . . . 52 ILE HG2# . 19256 1 591 . 1 1 52 52 ILE HG22 H 1 0.91086 0.00375 . . . . . . 52 ILE HG2# . 19256 1 592 . 1 1 52 52 ILE HG23 H 1 0.91086 0.00375 . . . . . . 52 ILE HG2# . 19256 1 593 . 1 1 52 52 ILE HD11 H 1 0.22763 0.01112 . . . . . . 52 ILE HD1# . 19256 1 594 . 1 1 52 52 ILE HD12 H 1 0.22763 0.01112 . . . . . . 52 ILE HD1# . 19256 1 595 . 1 1 52 52 ILE HD13 H 1 0.22763 0.01112 . . . . . . 52 ILE HD1# . 19256 1 596 . 1 1 52 52 ILE C C 13 175.46739 0 . . . . . . 52 ILE C . 19256 1 597 . 1 1 52 52 ILE CA C 13 61.87208 0.04878 . . . . . . 52 ILE CA . 19256 1 598 . 1 1 52 52 ILE CB C 13 41.04871 0.07953 . . . . . . 52 ILE CB . 19256 1 599 . 1 1 52 52 ILE CG1 C 13 27.39045 0.04755 . . . . . . 52 ILE CG1 . 19256 1 600 . 1 1 52 52 ILE CG2 C 13 18.74699 0.05653 . . . . . . 52 ILE CG2 . 19256 1 601 . 1 1 52 52 ILE CD1 C 13 14.68607 0.05025 . . . . . . 52 ILE CD1 . 19256 1 602 . 1 1 52 52 ILE N N 15 122.96930 0 . . . . . . 52 ILE N . 19256 1 603 . 1 1 53 53 THR H H 1 8.78577 0 . . . . . . 53 THR H . 19256 1 604 . 1 1 53 53 THR HA H 1 3.82257 0.00858 . . . . . . 53 THR HA . 19256 1 605 . 1 1 53 53 THR HB H 1 3.44445 0.00818 . . . . . . 53 THR HB . 19256 1 606 . 1 1 53 53 THR HG21 H 1 0.91287 0.00121 . . . . . . 53 THR HG2# . 19256 1 607 . 1 1 53 53 THR HG22 H 1 0.91287 0.00121 . . . . . . 53 THR HG2# . 19256 1 608 . 1 1 53 53 THR HG23 H 1 0.91287 0.00121 . . . . . . 53 THR HG2# . 19256 1 609 . 1 1 53 53 THR C C 13 170.64219 0 . . . . . . 53 THR C . 19256 1 610 . 1 1 53 53 THR CA C 13 63.39241 0.03933 . . . . . . 53 THR CA . 19256 1 611 . 1 1 53 53 THR CB C 13 69.87475 0.01834 . . . . . . 53 THR CB . 19256 1 612 . 1 1 53 53 THR CG2 C 13 23.68872 0 . . . . . . 53 THR CG2 . 19256 1 613 . 1 1 53 53 THR N N 15 125.04156 0 . . . . . . 53 THR N . 19256 1 614 . 1 1 54 54 ASP H H 1 6.80626 0 . . . . . . 54 ASP H . 19256 1 615 . 1 1 54 54 ASP HA H 1 5.28795 0.01122 . . . . . . 54 ASP HA . 19256 1 616 . 1 1 54 54 ASP HB2 H 1 2.10289 0.01158 . . . . . . 54 ASP HB2 . 19256 1 617 . 1 1 54 54 ASP HB3 H 1 2.85518 0.01883 . . . . . . 54 ASP HB3 . 19256 1 618 . 1 1 54 54 ASP C C 13 174.35942 0 . . . . . . 54 ASP C . 19256 1 619 . 1 1 54 54 ASP CA C 13 54.17561 0.05940 . . . . . . 54 ASP CA . 19256 1 620 . 1 1 54 54 ASP CB C 13 43.85489 0.00583 . . . . . . 54 ASP CB . 19256 1 621 . 1 1 54 54 ASP N N 15 124.41776 0 . . . . . . 54 ASP N . 19256 1 622 . 1 1 55 55 TYR H H 1 8.65518 0 . . . . . . 55 TYR H . 19256 1 623 . 1 1 55 55 TYR HA H 1 5.25614 0.01188 . . . . . . 55 TYR HA . 19256 1 624 . 1 1 55 55 TYR HB2 H 1 3.08542 0.00123 . . . . . . 55 TYR HB2 . 19256 1 625 . 1 1 55 55 TYR HB3 H 1 2.54776 0.00936 . . . . . . 55 TYR HB3 . 19256 1 626 . 1 1 55 55 TYR C C 13 175.94667 0 . . . . . . 55 TYR C . 19256 1 627 . 1 1 55 55 TYR CA C 13 55.18738 0.04033 . . . . . . 55 TYR CA . 19256 1 628 . 1 1 55 55 TYR CB C 13 40.20577 0.00980 . . . . . . 55 TYR CB . 19256 1 629 . 1 1 55 55 TYR N N 15 121.24344 0 . . . . . . 55 TYR N . 19256 1 630 . 1 1 56 56 VAL H H 1 9.27213 0 . . . . . . 56 VAL H . 19256 1 631 . 1 1 56 56 VAL HA H 1 5.43179 0.00592 . . . . . . 56 VAL HA . 19256 1 632 . 1 1 56 56 VAL HB H 1 2.22328 0.00681 . . . . . . 56 VAL HB . 19256 1 633 . 1 1 56 56 VAL HG11 H 1 0.48751 0.00455 . . . . . . 56 VAL HG1# . 19256 1 634 . 1 1 56 56 VAL HG12 H 1 0.48751 0.00455 . . . . . . 56 VAL HG1# . 19256 1 635 . 1 1 56 56 VAL HG13 H 1 0.48751 0.00455 . . . . . . 56 VAL HG1# . 19256 1 636 . 1 1 56 56 VAL HG21 H 1 1.01977 0.00960 . . . . . . 56 VAL HG2# . 19256 1 637 . 1 1 56 56 VAL HG22 H 1 1.01977 0.00960 . . . . . . 56 VAL HG2# . 19256 1 638 . 1 1 56 56 VAL HG23 H 1 1.01977 0.00960 . . . . . . 56 VAL HG2# . 19256 1 639 . 1 1 56 56 VAL C C 13 177.43801 0 . . . . . . 56 VAL C . 19256 1 640 . 1 1 56 56 VAL CA C 13 61.09001 0.03358 . . . . . . 56 VAL CA . 19256 1 641 . 1 1 56 56 VAL CB C 13 35.97435 0.04991 . . . . . . 56 VAL CB . 19256 1 642 . 1 1 56 56 VAL CG1 C 13 24.56624 0.03199 . . . . . . 56 VAL CG1 . 19256 1 643 . 1 1 56 56 VAL CG2 C 13 22.30387 0.02645 . . . . . . 56 VAL CG2 . 19256 1 644 . 1 1 56 56 VAL N N 15 121.79746 0 . . . . . . 56 VAL N . 19256 1 645 . 1 1 57 57 THR H H 1 9.66870 0 . . . . . . 57 THR H . 19256 1 646 . 1 1 57 57 THR HA H 1 4.65354 0.01355 . . . . . . 57 THR HA . 19256 1 647 . 1 1 57 57 THR HB H 1 4.07777 0.00993 . . . . . . 57 THR HB . 19256 1 648 . 1 1 57 57 THR HG21 H 1 1.00920 0.01010 . . . . . . 57 THR HG2# . 19256 1 649 . 1 1 57 57 THR HG22 H 1 1.00920 0.01010 . . . . . . 57 THR HG2# . 19256 1 650 . 1 1 57 57 THR HG23 H 1 1.00920 0.01010 . . . . . . 57 THR HG2# . 19256 1 651 . 1 1 57 57 THR C C 13 173.90655 0 . . . . . . 57 THR C . 19256 1 652 . 1 1 57 57 THR CA C 13 59.71092 0.04639 . . . . . . 57 THR CA . 19256 1 653 . 1 1 57 57 THR CB C 13 71.14460 0.09678 . . . . . . 57 THR CB . 19256 1 654 . 1 1 57 57 THR CG2 C 13 23.84853 0.04853 . . . . . . 57 THR CG2 . 19256 1 655 . 1 1 57 57 THR N N 15 123.62726 0 . . . . . . 57 THR N . 19256 1 656 . 1 1 58 58 LEU H H 1 7.42843 0 . . . . . . 58 LEU H . 19256 1 657 . 1 1 58 58 LEU HA H 1 5.19369 0.01193 . . . . . . 58 LEU HA . 19256 1 658 . 1 1 58 58 LEU HB2 H 1 0.62122 0.00778 . . . . . . 58 LEU HB2 . 19256 1 659 . 1 1 58 58 LEU HB3 H 1 1.53099 0.00830 . . . . . . 58 LEU HB3 . 19256 1 660 . 1 1 58 58 LEU HG H 1 1.31121 0.00649 . . . . . . 58 LEU HG . 19256 1 661 . 1 1 58 58 LEU HD11 H 1 0.65027 0.01123 . . . . . . 58 LEU HD1# . 19256 1 662 . 1 1 58 58 LEU HD12 H 1 0.65027 0.01123 . . . . . . 58 LEU HD1# . 19256 1 663 . 1 1 58 58 LEU HD13 H 1 0.65027 0.01123 . . . . . . 58 LEU HD1# . 19256 1 664 . 1 1 58 58 LEU HD21 H 1 1.04166 0.00685 . . . . . . 58 LEU HD2# . 19256 1 665 . 1 1 58 58 LEU HD22 H 1 1.04166 0.00685 . . . . . . 58 LEU HD2# . 19256 1 666 . 1 1 58 58 LEU HD23 H 1 1.04166 0.00685 . . . . . . 58 LEU HD2# . 19256 1 667 . 1 1 58 58 LEU C C 13 175.24290 0 . . . . . . 58 LEU C . 19256 1 668 . 1 1 58 58 LEU CA C 13 54.58415 0.07405 . . . . . . 58 LEU CA . 19256 1 669 . 1 1 58 58 LEU CB C 13 40.82112 0.07551 . . . . . . 58 LEU CB . 19256 1 670 . 1 1 58 58 LEU CG C 13 27.83986 0.11329 . . . . . . 58 LEU CG . 19256 1 671 . 1 1 58 58 LEU CD1 C 13 27.07091 0.04849 . . . . . . 58 LEU CD1 . 19256 1 672 . 1 1 58 58 LEU CD2 C 13 25.70570 0.09226 . . . . . . 58 LEU CD2 . 19256 1 673 . 1 1 58 58 LEU N N 15 120.10097 0 . . . . . . 58 LEU N . 19256 1 674 . 1 1 59 59 GLN H H 1 9.20526 0 . . . . . . 59 GLN H . 19256 1 675 . 1 1 59 59 GLN HA H 1 4.00540 0.00731 . . . . . . 59 GLN HA . 19256 1 676 . 1 1 59 59 GLN HB2 H 1 1.89759 0.00381 . . . . . . 59 GLN HB2 . 19256 1 677 . 1 1 59 59 GLN HB3 H 1 1.90337 0.00768 . . . . . . 59 GLN HB3 . 19256 1 678 . 1 1 59 59 GLN HG2 H 1 2.13885 0.00462 . . . . . . 59 GLN HG2 . 19256 1 679 . 1 1 59 59 GLN HG3 H 1 2.22447 0.00382 . . . . . . 59 GLN HG3 . 19256 1 680 . 1 1 59 59 GLN HE21 H 1 6.60800 0 . . . . . . 59 GLN HE21 . 19256 1 681 . 1 1 59 59 GLN HE22 H 1 7.22023 0 . . . . . . 59 GLN HE22 . 19256 1 682 . 1 1 59 59 GLN C C 13 175.24553 0 . . . . . . 59 GLN C . 19256 1 683 . 1 1 59 59 GLN CA C 13 58.62935 0.03588 . . . . . . 59 GLN CA . 19256 1 684 . 1 1 59 59 GLN CB C 13 29.83339 0.04842 . . . . . . 59 GLN CB . 19256 1 685 . 1 1 59 59 GLN CG C 13 33.69275 0.04426 . . . . . . 59 GLN CG . 19256 1 686 . 1 1 59 59 GLN CD C 13 177.51510 0.00647 . . . . . . 59 GLN CD . 19256 1 687 . 1 1 59 59 GLN N N 15 130.76971 0 . . . . . . 59 GLN N . 19256 1 688 . 1 1 59 59 GLN NE2 N 15 108.32512 0 . . . . . . 59 GLN NE2 . 19256 1 689 . 1 1 60 60 ARG H H 1 7.12508 0 . . . . . . 60 ARG H . 19256 1 690 . 1 1 60 60 ARG HA H 1 4.33722 0.00858 . . . . . . 60 ARG HA . 19256 1 691 . 1 1 60 60 ARG HB2 H 1 1.61785 0.00235 . . . . . . 60 ARG HB2 . 19256 1 692 . 1 1 60 60 ARG HB3 H 1 1.74985 0.01231 . . . . . . 60 ARG HB3 . 19256 1 693 . 1 1 60 60 ARG HG2 H 1 1.44953 0.00604 . . . . . . 60 ARG HG2 . 19256 1 694 . 1 1 60 60 ARG HG3 H 1 1.54160 0.00664 . . . . . . 60 ARG HG3 . 19256 1 695 . 1 1 60 60 ARG HD2 H 1 3.07901 0.00824 . . . . . . 60 ARG HD2 . 19256 1 696 . 1 1 60 60 ARG HD3 H 1 3.07901 0.00824 . . . . . . 60 ARG HD3 . 19256 1 697 . 1 1 60 60 ARG HE H 1 7.08579 0 . . . . . . 60 ARG HE . 19256 1 698 . 1 1 60 60 ARG C C 13 173.66832 0 . . . . . . 60 ARG C . 19256 1 699 . 1 1 60 60 ARG CA C 13 55.75261 0.05654 . . . . . . 60 ARG CA . 19256 1 700 . 1 1 60 60 ARG CB C 13 33.79214 0.02753 . . . . . . 60 ARG CB . 19256 1 701 . 1 1 60 60 ARG CG C 13 27.27997 0.02940 . . . . . . 60 ARG CG . 19256 1 702 . 1 1 60 60 ARG CD C 13 43.53404 0.01118 . . . . . . 60 ARG CD . 19256 1 703 . 1 1 60 60 ARG N N 15 112.71601 0 . . . . . . 60 ARG N . 19256 1 704 . 1 1 60 60 ARG NE N 15 84.14735 0 . . . . . . 60 ARG NE . 19256 1 705 . 1 1 61 61 GLY H H 1 9.34022 0 . . . . . . 61 GLY H . 19256 1 706 . 1 1 61 61 GLY HA2 H 1 3.53761 0.00302 . . . . . . 61 GLY HA2 . 19256 1 707 . 1 1 61 61 GLY HA3 H 1 5.55855 0.00819 . . . . . . 61 GLY HA3 . 19256 1 708 . 1 1 61 61 GLY C C 13 171.76798 0 . . . . . . 61 GLY C . 19256 1 709 . 1 1 61 61 GLY CA C 13 45.93451 0.03558 . . . . . . 61 GLY CA . 19256 1 710 . 1 1 61 61 GLY N N 15 112.58074 0 . . . . . . 61 GLY N . 19256 1 711 . 1 1 62 62 SER H H 1 9.17407 0 . . . . . . 62 SER H . 19256 1 712 . 1 1 62 62 SER HA H 1 4.57373 0.00374 . . . . . . 62 SER HA . 19256 1 713 . 1 1 62 62 SER HB2 H 1 3.62174 0.02231 . . . . . . 62 SER HB2 . 19256 1 714 . 1 1 62 62 SER HB3 H 1 3.73987 0.01897 . . . . . . 62 SER HB3 . 19256 1 715 . 1 1 62 62 SER C C 13 171.43147 0 . . . . . . 62 SER C . 19256 1 716 . 1 1 62 62 SER CA C 13 57.80990 0.07693 . . . . . . 62 SER CA . 19256 1 717 . 1 1 62 62 SER CB C 13 65.81958 0.02246 . . . . . . 62 SER CB . 19256 1 718 . 1 1 62 62 SER N N 15 122.24810 0 . . . . . . 62 SER N . 19256 1 719 . 1 1 63 63 ALA H H 1 8.12963 0 . . . . . . 63 ALA H . 19256 1 720 . 1 1 63 63 ALA HA H 1 4.87582 0.00993 . . . . . . 63 ALA HA . 19256 1 721 . 1 1 63 63 ALA HB1 H 1 1.12941 0.00380 . . . . . . 63 ALA HB# . 19256 1 722 . 1 1 63 63 ALA HB2 H 1 1.12941 0.00380 . . . . . . 63 ALA HB# . 19256 1 723 . 1 1 63 63 ALA HB3 H 1 1.12941 0.00380 . . . . . . 63 ALA HB# . 19256 1 724 . 1 1 63 63 ALA C C 13 174.00314 0 . . . . . . 63 ALA C . 19256 1 725 . 1 1 63 63 ALA CA C 13 50.68497 0.07257 . . . . . . 63 ALA CA . 19256 1 726 . 1 1 63 63 ALA CB C 13 22.53212 0.00215 . . . . . . 63 ALA CB . 19256 1 727 . 1 1 63 63 ALA N N 15 125.60966 0 . . . . . . 63 ALA N . 19256 1 728 . 1 1 64 64 TYR H H 1 7.64504 0 . . . . . . 64 TYR H . 19256 1 729 . 1 1 64 64 TYR HA H 1 4.55579 0.00818 . . . . . . 64 TYR HA . 19256 1 730 . 1 1 64 64 TYR HB2 H 1 2.00144 0.00328 . . . . . . 64 TYR HB2 . 19256 1 731 . 1 1 64 64 TYR HB3 H 1 3.02023 0.00746 . . . . . . 64 TYR HB3 . 19256 1 732 . 1 1 64 64 TYR C C 13 176.03324 0 . . . . . . 64 TYR C . 19256 1 733 . 1 1 64 64 TYR CA C 13 57.61219 0.03989 . . . . . . 64 TYR CA . 19256 1 734 . 1 1 64 64 TYR CB C 13 44.45468 0.03098 . . . . . . 64 TYR CB . 19256 1 735 . 1 1 64 64 TYR N N 15 116.07503 0 . . . . . . 64 TYR N . 19256 1 736 . 1 1 65 65 GLY H H 1 8.95080 0 . . . . . . 65 GLY H . 19256 1 737 . 1 1 65 65 GLY HA2 H 1 3.88314 0.00431 . . . . . . 65 GLY HA2 . 19256 1 738 . 1 1 65 65 GLY HA3 H 1 4.17807 0.01093 . . . . . . 65 GLY HA3 . 19256 1 739 . 1 1 65 65 GLY C C 13 176.87421 0 . . . . . . 65 GLY C . 19256 1 740 . 1 1 65 65 GLY CA C 13 47.17831 0.01257 . . . . . . 65 GLY CA . 19256 1 741 . 1 1 65 65 GLY N N 15 108.32803 0 . . . . . . 65 GLY N . 19256 1 742 . 1 1 66 66 GLY H H 1 9.65519 0 . . . . . . 66 GLY H . 19256 1 743 . 1 1 66 66 GLY HA2 H 1 4.15823 8.05363e-04 . . . . . . 66 GLY HA2 . 19256 1 744 . 1 1 66 66 GLY HA3 H 1 4.56976 5.10357e-04 . . . . . . 66 GLY HA3 . 19256 1 745 . 1 1 66 66 GLY C C 13 177.00441 0 . . . . . . 66 GLY C . 19256 1 746 . 1 1 66 66 GLY CA C 13 46.77722 0.04736 . . . . . . 66 GLY CA . 19256 1 747 . 1 1 66 66 GLY N N 15 114.43133 0 . . . . . . 66 GLY N . 19256 1 748 . 1 1 67 67 VAL H H 1 7.68965 0 . . . . . . 67 VAL H . 19256 1 749 . 1 1 67 67 VAL HA H 1 3.97580 0.00729 . . . . . . 67 VAL HA . 19256 1 750 . 1 1 67 67 VAL HB H 1 2.68490 0.00721 . . . . . . 67 VAL HB . 19256 1 751 . 1 1 67 67 VAL HG11 H 1 0.78644 0.00747 . . . . . . 67 VAL HG1# . 19256 1 752 . 1 1 67 67 VAL HG12 H 1 0.78644 0.00747 . . . . . . 67 VAL HG1# . 19256 1 753 . 1 1 67 67 VAL HG13 H 1 0.78644 0.00747 . . . . . . 67 VAL HG1# . 19256 1 754 . 1 1 67 67 VAL HG21 H 1 1.01041 2.51038e-04 . . . . . . 67 VAL HG2# . 19256 1 755 . 1 1 67 67 VAL HG22 H 1 1.01041 2.51038e-04 . . . . . . 67 VAL HG2# . 19256 1 756 . 1 1 67 67 VAL HG23 H 1 1.01041 2.51038e-04 . . . . . . 67 VAL HG2# . 19256 1 757 . 1 1 67 67 VAL C C 13 176.39425 0 . . . . . . 67 VAL C . 19256 1 758 . 1 1 67 67 VAL CA C 13 66.66073 0.07190 . . . . . . 67 VAL CA . 19256 1 759 . 1 1 67 67 VAL CB C 13 31.15572 0.06648 . . . . . . 67 VAL CB . 19256 1 760 . 1 1 67 67 VAL CG1 C 13 25.75742 0.06719 . . . . . . 67 VAL CG1 . 19256 1 761 . 1 1 67 67 VAL CG2 C 13 22.68664 0.02130 . . . . . . 67 VAL CG2 . 19256 1 762 . 1 1 67 67 VAL N N 15 119.65647 0 . . . . . . 67 VAL N . 19256 1 763 . 1 1 68 68 LEU H H 1 6.58147 0 . . . . . . 68 LEU H . 19256 1 764 . 1 1 68 68 LEU HA H 1 4.06181 0.00646 . . . . . . 68 LEU HA . 19256 1 765 . 1 1 68 68 LEU HB2 H 1 0.93804 0.00659 . . . . . . 68 LEU HB2 . 19256 1 766 . 1 1 68 68 LEU HB3 H 1 1.81866 0.00703 . . . . . . 68 LEU HB3 . 19256 1 767 . 1 1 68 68 LEU HG H 1 1.38420 0.00682 . . . . . . 68 LEU HG . 19256 1 768 . 1 1 68 68 LEU HD11 H 1 0.81405 0.00710 . . . . . . 68 LEU HD1# . 19256 1 769 . 1 1 68 68 LEU HD12 H 1 0.81405 0.00710 . . . . . . 68 LEU HD1# . 19256 1 770 . 1 1 68 68 LEU HD13 H 1 0.81405 0.00710 . . . . . . 68 LEU HD1# . 19256 1 771 . 1 1 68 68 LEU HD21 H 1 0.84145 0.00650 . . . . . . 68 LEU HD2# . 19256 1 772 . 1 1 68 68 LEU HD22 H 1 0.84145 0.00650 . . . . . . 68 LEU HD2# . 19256 1 773 . 1 1 68 68 LEU HD23 H 1 0.84145 0.00650 . . . . . . 68 LEU HD2# . 19256 1 774 . 1 1 68 68 LEU C C 13 178.76740 0 . . . . . . 68 LEU C . 19256 1 775 . 1 1 68 68 LEU CA C 13 56.69844 0.05669 . . . . . . 68 LEU CA . 19256 1 776 . 1 1 68 68 LEU CB C 13 41.50109 0.05971 . . . . . . 68 LEU CB . 19256 1 777 . 1 1 68 68 LEU CG C 13 26.77742 0.09086 . . . . . . 68 LEU CG . 19256 1 778 . 1 1 68 68 LEU CD1 C 13 23.03750 0.03638 . . . . . . 68 LEU CD1 . 19256 1 779 . 1 1 68 68 LEU CD2 C 13 25.25097 0.06667 . . . . . . 68 LEU CD2 . 19256 1 780 . 1 1 68 68 LEU N N 15 118.51722 0 . . . . . . 68 LEU N . 19256 1 781 . 1 1 69 69 SER H H 1 7.89253 0 . . . . . . 69 SER H . 19256 1 782 . 1 1 69 69 SER HA H 1 4.34467 0.00793 . . . . . . 69 SER HA . 19256 1 783 . 1 1 69 69 SER HB2 H 1 3.82724 0.00919 . . . . . . 69 SER HB2 . 19256 1 784 . 1 1 69 69 SER HB3 H 1 3.82724 0.00919 . . . . . . 69 SER HB3 . 19256 1 785 . 1 1 69 69 SER C C 13 176.15972 0 . . . . . . 69 SER C . 19256 1 786 . 1 1 69 69 SER CA C 13 61.08180 0.08912 . . . . . . 69 SER CA . 19256 1 787 . 1 1 69 69 SER CB C 13 64.16077 0.03172 . . . . . . 69 SER CB . 19256 1 788 . 1 1 69 69 SER N N 15 109.09957 0 . . . . . . 69 SER N . 19256 1 789 . 1 1 70 70 ASN H H 1 8.11627 0 . . . . . . 70 ASN H . 19256 1 790 . 1 1 70 70 ASN HA H 1 5.05170 0.00954 . . . . . . 70 ASN HA . 19256 1 791 . 1 1 70 70 ASN HB2 H 1 2.57892 0.00439 . . . . . . 70 ASN HB2 . 19256 1 792 . 1 1 70 70 ASN HB3 H 1 3.08891 0.00939 . . . . . . 70 ASN HB3 . 19256 1 793 . 1 1 70 70 ASN HD21 H 1 7.35619 0 . . . . . . 70 ASN HD21 . 19256 1 794 . 1 1 70 70 ASN HD22 H 1 7.91260 0 . . . . . . 70 ASN HD22 . 19256 1 795 . 1 1 70 70 ASN C C 13 174.21870 0 . . . . . . 70 ASN C . 19256 1 796 . 1 1 70 70 ASN CA C 13 54.28450 0.04399 . . . . . . 70 ASN CA . 19256 1 797 . 1 1 70 70 ASN CB C 13 41.53991 0.03409 . . . . . . 70 ASN CB . 19256 1 798 . 1 1 70 70 ASN CG C 13 176.91623 0.00152 . . . . . . 70 ASN CG . 19256 1 799 . 1 1 70 70 ASN N N 15 114.16625 0 . . . . . . 70 ASN N . 19256 1 800 . 1 1 70 70 ASN ND2 N 15 116.56337 0 . . . . . . 70 ASN ND2 . 19256 1 801 . 1 1 71 71 PHE H H 1 7.86378 0 . . . . . . 71 PHE H . 19256 1 802 . 1 1 71 71 PHE HA H 1 5.40595 0.01234 . . . . . . 71 PHE HA . 19256 1 803 . 1 1 71 71 PHE HB2 H 1 2.95487 0.01081 . . . . . . 71 PHE HB2 . 19256 1 804 . 1 1 71 71 PHE HB3 H 1 3.30028 0.01323 . . . . . . 71 PHE HB3 . 19256 1 805 . 1 1 71 71 PHE C C 13 174.66968 0 . . . . . . 71 PHE C . 19256 1 806 . 1 1 71 71 PHE CA C 13 57.18197 0.02529 . . . . . . 71 PHE CA . 19256 1 807 . 1 1 71 71 PHE CB C 13 43.15339 0.00759 . . . . . . 71 PHE CB . 19256 1 808 . 1 1 71 71 PHE N N 15 116.83966 0 . . . . . . 71 PHE N . 19256 1 809 . 1 1 72 72 SER H H 1 9.20758 0 . . . . . . 72 SER H . 19256 1 810 . 1 1 72 72 SER HA H 1 5.05591 0.01038 . . . . . . 72 SER HA . 19256 1 811 . 1 1 72 72 SER HB2 H 1 3.81570 0.00707 . . . . . . 72 SER HB2 . 19256 1 812 . 1 1 72 72 SER HB3 H 1 3.99333 0.00574 . . . . . . 72 SER HB3 . 19256 1 813 . 1 1 72 72 SER C C 13 174.71954 0 . . . . . . 72 SER C . 19256 1 814 . 1 1 72 72 SER CA C 13 56.99572 0.09249 . . . . . . 72 SER CA . 19256 1 815 . 1 1 72 72 SER CB C 13 65.44283 0.05479 . . . . . . 72 SER CB . 19256 1 816 . 1 1 72 72 SER N N 15 115.17998 0 . . . . . . 72 SER N . 19256 1 817 . 1 1 73 73 GLY H H 1 8.94351 0 . . . . . . 73 GLY H . 19256 1 818 . 1 1 73 73 GLY HA2 H 1 4.59694 0.01299 . . . . . . 73 GLY HA2 . 19256 1 819 . 1 1 73 73 GLY HA3 H 1 5.08687 0.01400 . . . . . . 73 GLY HA3 . 19256 1 820 . 1 1 73 73 GLY C C 13 172.35040 0 . . . . . . 73 GLY C . 19256 1 821 . 1 1 73 73 GLY CA C 13 46.64920 0.19159 . . . . . . 73 GLY CA . 19256 1 822 . 1 1 73 73 GLY N N 15 109.49135 0 . . . . . . 73 GLY N . 19256 1 823 . 1 1 74 74 THR H H 1 8.70232 0 . . . . . . 74 THR H . 19256 1 824 . 1 1 74 74 THR HA H 1 4.95482 0.00935 . . . . . . 74 THR HA . 19256 1 825 . 1 1 74 74 THR HB H 1 4.13239 0.01252 . . . . . . 74 THR HB . 19256 1 826 . 1 1 74 74 THR HG21 H 1 1.15289 0 . . . . . . 74 THR HG2# . 19256 1 827 . 1 1 74 74 THR HG22 H 1 1.15289 0 . . . . . . 74 THR HG2# . 19256 1 828 . 1 1 74 74 THR HG23 H 1 1.15289 0 . . . . . . 74 THR HG2# . 19256 1 829 . 1 1 74 74 THR C C 13 172.69262 0 . . . . . . 74 THR C . 19256 1 830 . 1 1 74 74 THR CA C 13 60.64291 0.03554 . . . . . . 74 THR CA . 19256 1 831 . 1 1 74 74 THR CB C 13 73.73515 0.05800 . . . . . . 74 THR CB . 19256 1 832 . 1 1 74 74 THR CG2 C 13 22.45360 0 . . . . . . 74 THR CG2 . 19256 1 833 . 1 1 74 74 THR N N 15 111.84075 0 . . . . . . 74 THR N . 19256 1 834 . 1 1 75 75 VAL H H 1 9.59412 0 . . . . . . 75 VAL H . 19256 1 835 . 1 1 75 75 VAL HA H 1 5.15538 0.00796 . . . . . . 75 VAL HA . 19256 1 836 . 1 1 75 75 VAL HB H 1 1.69950 0.00790 . . . . . . 75 VAL HB . 19256 1 837 . 1 1 75 75 VAL HG11 H 1 0.72907 0.00367 . . . . . . 75 VAL HG1# . 19256 1 838 . 1 1 75 75 VAL HG12 H 1 0.72907 0.00367 . . . . . . 75 VAL HG1# . 19256 1 839 . 1 1 75 75 VAL HG13 H 1 0.72907 0.00367 . . . . . . 75 VAL HG1# . 19256 1 840 . 1 1 75 75 VAL HG21 H 1 1.02704 0.00451 . . . . . . 75 VAL HG2# . 19256 1 841 . 1 1 75 75 VAL HG22 H 1 1.02704 0.00451 . . . . . . 75 VAL HG2# . 19256 1 842 . 1 1 75 75 VAL HG23 H 1 1.02704 0.00451 . . . . . . 75 VAL HG2# . 19256 1 843 . 1 1 75 75 VAL C C 13 172.75939 0 . . . . . . 75 VAL C . 19256 1 844 . 1 1 75 75 VAL CA C 13 58.16053 0.05041 . . . . . . 75 VAL CA . 19256 1 845 . 1 1 75 75 VAL CB C 13 35.06834 0.04227 . . . . . . 75 VAL CB . 19256 1 846 . 1 1 75 75 VAL CG1 C 13 23.21389 0.03466 . . . . . . 75 VAL CG1 . 19256 1 847 . 1 1 75 75 VAL CG2 C 13 20.13411 0.03161 . . . . . . 75 VAL CG2 . 19256 1 848 . 1 1 75 75 VAL N N 15 119.60045 0 . . . . . . 75 VAL N . 19256 1 849 . 1 1 76 76 LYS H H 1 9.49590 0 . . . . . . 76 LYS H . 19256 1 850 . 1 1 76 76 LYS HA H 1 5.30575 0.00520 . . . . . . 76 LYS HA . 19256 1 851 . 1 1 76 76 LYS HB2 H 1 1.67769 0.00746 . . . . . . 76 LYS HB2 . 19256 1 852 . 1 1 76 76 LYS HB3 H 1 1.67769 0.00746 . . . . . . 76 LYS HB3 . 19256 1 853 . 1 1 76 76 LYS HG2 H 1 1.04465 0.00295 . . . . . . 76 LYS HG2 . 19256 1 854 . 1 1 76 76 LYS HG3 H 1 1.04465 0.00295 . . . . . . 76 LYS HG3 . 19256 1 855 . 1 1 76 76 LYS HD2 H 1 1.32041 0.00254 . . . . . . 76 LYS HD2 . 19256 1 856 . 1 1 76 76 LYS HD3 H 1 1.38266 0.00303 . . . . . . 76 LYS HD3 . 19256 1 857 . 1 1 76 76 LYS HE2 H 1 2.32594 0.00191 . . . . . . 76 LYS HE2 . 19256 1 858 . 1 1 76 76 LYS HE3 H 1 2.49795 7.58534e-04 . . . . . . 76 LYS HE3 . 19256 1 859 . 1 1 76 76 LYS C C 13 175.84449 0 . . . . . . 76 LYS C . 19256 1 860 . 1 1 76 76 LYS CA C 13 54.43466 0.04513 . . . . . . 76 LYS CA . 19256 1 861 . 1 1 76 76 LYS CB C 13 34.36009 0.05095 . . . . . . 76 LYS CB . 19256 1 862 . 1 1 76 76 LYS CG C 13 25.49750 0.03102 . . . . . . 76 LYS CG . 19256 1 863 . 1 1 76 76 LYS CD C 13 29.46326 0.04560 . . . . . . 76 LYS CD . 19256 1 864 . 1 1 76 76 LYS CE C 13 41.74344 0.01928 . . . . . . 76 LYS CE . 19256 1 865 . 1 1 76 76 LYS N N 15 128.18672 0 . . . . . . 76 LYS N . 19256 1 866 . 1 1 77 77 TYR H H 1 9.35741 0 . . . . . . 77 TYR H . 19256 1 867 . 1 1 77 77 TYR HA H 1 5.50290 0.01123 . . . . . . 77 TYR HA . 19256 1 868 . 1 1 77 77 TYR HB2 H 1 2.53848 0 . . . . . . 77 TYR HB2 . 19256 1 869 . 1 1 77 77 TYR HB3 H 1 3.25023 0 . . . . . . 77 TYR HB3 . 19256 1 870 . 1 1 77 77 TYR C C 13 176.31039 0 . . . . . . 77 TYR C . 19256 1 871 . 1 1 77 77 TYR CA C 13 55.95835 0.04388 . . . . . . 77 TYR CA . 19256 1 872 . 1 1 77 77 TYR CB C 13 41.37114 0 . . . . . . 77 TYR CB . 19256 1 873 . 1 1 77 77 TYR N N 15 125.23943 0 . . . . . . 77 TYR N . 19256 1 874 . 1 1 78 78 SER H H 1 8.89724 0 . . . . . . 78 SER H . 19256 1 875 . 1 1 78 78 SER HA H 1 3.73549 0.00426 . . . . . . 78 SER HA . 19256 1 876 . 1 1 78 78 SER HB2 H 1 2.78856 0.00855 . . . . . . 78 SER HB2 . 19256 1 877 . 1 1 78 78 SER HB3 H 1 4.12153 0.00863 . . . . . . 78 SER HB3 . 19256 1 878 . 1 1 78 78 SER C C 13 175.46113 0 . . . . . . 78 SER C . 19256 1 879 . 1 1 78 78 SER CA C 13 58.01070 0.02331 . . . . . . 78 SER CA . 19256 1 880 . 1 1 78 78 SER CB C 13 62.71610 0.04335 . . . . . . 78 SER CB . 19256 1 881 . 1 1 78 78 SER N N 15 125.04715 0 . . . . . . 78 SER N . 19256 1 882 . 1 1 79 79 GLY H H 1 8.73297 0 . . . . . . 79 GLY H . 19256 1 883 . 1 1 79 79 GLY HA2 H 1 3.60991 0.00948 . . . . . . 79 GLY HA2 . 19256 1 884 . 1 1 79 79 GLY HA3 H 1 4.29486 0.00845 . . . . . . 79 GLY HA3 . 19256 1 885 . 1 1 79 79 GLY C C 13 174.27049 0 . . . . . . 79 GLY C . 19256 1 886 . 1 1 79 79 GLY CA C 13 45.51270 0.11773 . . . . . . 79 GLY CA . 19256 1 887 . 1 1 79 79 GLY N N 15 105.01342 0 . . . . . . 79 GLY N . 19256 1 888 . 1 1 80 80 SER H H 1 7.52559 0 . . . . . . 80 SER H . 19256 1 889 . 1 1 80 80 SER HA H 1 4.77566 0.00167 . . . . . . 80 SER HA . 19256 1 890 . 1 1 80 80 SER HB2 H 1 3.70134 0.00134 . . . . . . 80 SER HB2 . 19256 1 891 . 1 1 80 80 SER HB3 H 1 3.85549 0.00360 . . . . . . 80 SER HB3 . 19256 1 892 . 1 1 80 80 SER C C 13 171.57914 0 . . . . . . 80 SER C . 19256 1 893 . 1 1 80 80 SER CA C 13 58.27576 0.04407 . . . . . . 80 SER CA . 19256 1 894 . 1 1 80 80 SER N N 15 117.05046 0 . . . . . . 80 SER N . 19256 1 895 . 1 1 81 81 SER H H 1 8.31850 0 . . . . . . 81 SER H . 19256 1 896 . 1 1 81 81 SER HA H 1 5.10619 0.00981 . . . . . . 81 SER HA . 19256 1 897 . 1 1 81 81 SER HB2 H 1 3.46484 0.00570 . . . . . . 81 SER HB2 . 19256 1 898 . 1 1 81 81 SER HB3 H 1 3.46484 0.00570 . . . . . . 81 SER HB3 . 19256 1 899 . 1 1 81 81 SER C C 13 172.76712 0 . . . . . . 81 SER C . 19256 1 900 . 1 1 81 81 SER CA C 13 58.46661 0.03619 . . . . . . 81 SER CA . 19256 1 901 . 1 1 81 81 SER CB C 13 64.71482 0.02233 . . . . . . 81 SER CB . 19256 1 902 . 1 1 81 81 SER N N 15 117.87925 0 . . . . . . 81 SER N . 19256 1 903 . 1 1 82 82 TYR H H 1 9.22653 0 . . . . . . 82 TYR H . 19256 1 904 . 1 1 82 82 TYR HA H 1 4.90459 0.01141 . . . . . . 82 TYR HA . 19256 1 905 . 1 1 82 82 TYR HB2 H 1 2.57503 0.00142 . . . . . . 82 TYR HB2 . 19256 1 906 . 1 1 82 82 TYR HB3 H 1 3.32899 0.01045 . . . . . . 82 TYR HB3 . 19256 1 907 . 1 1 82 82 TYR CA C 13 55.83507 0.03889 . . . . . . 82 TYR CA . 19256 1 908 . 1 1 82 82 TYR CB C 13 40.02814 0.00874 . . . . . . 82 TYR CB . 19256 1 909 . 1 1 82 82 TYR N N 15 123.65334 0 . . . . . . 82 TYR N . 19256 1 910 . 1 1 83 83 PRO HA H 1 4.46722 0.00753 . . . . . . 83 PRO HA . 19256 1 911 . 1 1 83 83 PRO HB2 H 1 1.97112 0.00946 . . . . . . 83 PRO HB2 . 19256 1 912 . 1 1 83 83 PRO HB3 H 1 2.43641 0.00816 . . . . . . 83 PRO HB3 . 19256 1 913 . 1 1 83 83 PRO HG2 H 1 2.00729 0.00139 . . . . . . 83 PRO HG2 . 19256 1 914 . 1 1 83 83 PRO HG3 H 1 2.24054 0.00820 . . . . . . 83 PRO HG3 . 19256 1 915 . 1 1 83 83 PRO HD2 H 1 3.94908 0.00410 . . . . . . 83 PRO HD2 . 19256 1 916 . 1 1 83 83 PRO HD3 H 1 3.94908 0.00410 . . . . . . 83 PRO HD3 . 19256 1 917 . 1 1 83 83 PRO C C 13 173.71387 0 . . . . . . 83 PRO C . 19256 1 918 . 1 1 83 83 PRO CA C 13 64.13438 0.04537 . . . . . . 83 PRO CA . 19256 1 919 . 1 1 83 83 PRO CB C 13 32.40469 0.03847 . . . . . . 83 PRO CB . 19256 1 920 . 1 1 83 83 PRO CG C 13 27.96596 0.05783 . . . . . . 83 PRO CG . 19256 1 921 . 1 1 83 83 PRO CD C 13 50.33417 0.04351 . . . . . . 83 PRO CD . 19256 1 922 . 1 1 84 84 PHE H H 1 7.51635 0 . . . . . . 84 PHE H . 19256 1 923 . 1 1 84 84 PHE HA H 1 4.48362 0.00265 . . . . . . 84 PHE HA . 19256 1 924 . 1 1 84 84 PHE HB2 H 1 2.44682 0.00315 . . . . . . 84 PHE HB2 . 19256 1 925 . 1 1 84 84 PHE HB3 H 1 2.75725 0.00807 . . . . . . 84 PHE HB3 . 19256 1 926 . 1 1 84 84 PHE CA C 13 55.12707 0.03786 . . . . . . 84 PHE CA . 19256 1 927 . 1 1 84 84 PHE CB C 13 43.33405 0.04883 . . . . . . 84 PHE CB . 19256 1 928 . 1 1 84 84 PHE N N 15 119.22537 0 . . . . . . 84 PHE N . 19256 1 929 . 1 1 85 85 PRO HA H 1 3.18867 0.00531 . . . . . . 85 PRO HA . 19256 1 930 . 1 1 85 85 PRO HB2 H 1 1.91853 0.00568 . . . . . . 85 PRO HB2 . 19256 1 931 . 1 1 85 85 PRO HB3 H 1 2.10210 0.00621 . . . . . . 85 PRO HB3 . 19256 1 932 . 1 1 85 85 PRO HG2 H 1 1.33013 0.00637 . . . . . . 85 PRO HG2 . 19256 1 933 . 1 1 85 85 PRO HG3 H 1 1.82698 0.00880 . . . . . . 85 PRO HG3 . 19256 1 934 . 1 1 85 85 PRO HD2 H 1 3.12073 0.00216 . . . . . . 85 PRO HD2 . 19256 1 935 . 1 1 85 85 PRO HD3 H 1 3.42015 0.00712 . . . . . . 85 PRO HD3 . 19256 1 936 . 1 1 85 85 PRO C C 13 175.93478 0 . . . . . . 85 PRO C . 19256 1 937 . 1 1 85 85 PRO CA C 13 62.79723 0.04804 . . . . . . 85 PRO CA . 19256 1 938 . 1 1 85 85 PRO CB C 13 34.93688 0.04957 . . . . . . 85 PRO CB . 19256 1 939 . 1 1 85 85 PRO CG C 13 26.12446 0.05122 . . . . . . 85 PRO CG . 19256 1 940 . 1 1 85 85 PRO CD C 13 50.09268 0.04032 . . . . . . 85 PRO CD . 19256 1 941 . 1 1 86 86 THR H H 1 8.35573 0 . . . . . . 86 THR H . 19256 1 942 . 1 1 86 86 THR HA H 1 4.69288 0.01413 . . . . . . 86 THR HA . 19256 1 943 . 1 1 86 86 THR HB H 1 4.48675 0.01457 . . . . . . 86 THR HB . 19256 1 944 . 1 1 86 86 THR HG1 H 1 6.54801 0.00719 . . . . . . 86 THR HG1 . 19256 1 945 . 1 1 86 86 THR HG21 H 1 1.45544 5.01956e-04 . . . . . . 86 THR HG2# . 19256 1 946 . 1 1 86 86 THR HG22 H 1 1.45544 5.01956e-04 . . . . . . 86 THR HG2# . 19256 1 947 . 1 1 86 86 THR HG23 H 1 1.45544 5.01956e-04 . . . . . . 86 THR HG2# . 19256 1 948 . 1 1 86 86 THR C C 13 176.34588 0 . . . . . . 86 THR C . 19256 1 949 . 1 1 86 86 THR CA C 13 62.04968 0.05277 . . . . . . 86 THR CA . 19256 1 950 . 1 1 86 86 THR CB C 13 70.79750 0.04255 . . . . . . 86 THR CB . 19256 1 951 . 1 1 86 86 THR N N 15 113.36904 0 . . . . . . 86 THR N . 19256 1 952 . 1 1 87 87 THR H H 1 8.80123 0 . . . . . . 87 THR H . 19256 1 953 . 1 1 87 87 THR HA H 1 4.52590 0.00705 . . . . . . 87 THR HA . 19256 1 954 . 1 1 87 87 THR HB H 1 4.50305 0.01291 . . . . . . 87 THR HB . 19256 1 955 . 1 1 87 87 THR HG21 H 1 1.14997 5.31736e-05 . . . . . . 87 THR HG2# . 19256 1 956 . 1 1 87 87 THR HG22 H 1 1.14997 5.31736e-05 . . . . . . 87 THR HG2# . 19256 1 957 . 1 1 87 87 THR HG23 H 1 1.14997 5.31736e-05 . . . . . . 87 THR HG2# . 19256 1 958 . 1 1 87 87 THR C C 13 174.44017 0 . . . . . . 87 THR C . 19256 1 959 . 1 1 87 87 THR CA C 13 61.04883 0.04661 . . . . . . 87 THR CA . 19256 1 960 . 1 1 87 87 THR CB C 13 69.64453 0.03961 . . . . . . 87 THR CB . 19256 1 961 . 1 1 87 87 THR N N 15 110.09119 0 . . . . . . 87 THR N . 19256 1 962 . 1 1 88 88 SER H H 1 7.69647 0 . . . . . . 88 SER H . 19256 1 963 . 1 1 88 88 SER HA H 1 4.58017 0.00266 . . . . . . 88 SER HA . 19256 1 964 . 1 1 88 88 SER HB2 H 1 3.85491 0.00931 . . . . . . 88 SER HB2 . 19256 1 965 . 1 1 88 88 SER HB3 H 1 3.94888 0.00749 . . . . . . 88 SER HB3 . 19256 1 966 . 1 1 88 88 SER C C 13 172.43998 0 . . . . . . 88 SER C . 19256 1 967 . 1 1 88 88 SER CA C 13 57.70540 0.05233 . . . . . . 88 SER CA . 19256 1 968 . 1 1 88 88 SER CB C 13 64.97573 0.04252 . . . . . . 88 SER CB . 19256 1 969 . 1 1 88 88 SER N N 15 116.15681 0 . . . . . . 88 SER N . 19256 1 970 . 1 1 89 89 GLU H H 1 8.41722 0 . . . . . . 89 GLU H . 19256 1 971 . 1 1 89 89 GLU HA H 1 4.57468 0.01022 . . . . . . 89 GLU HA . 19256 1 972 . 1 1 89 89 GLU HB2 H 1 1.99999 0.01062 . . . . . . 89 GLU HB2 . 19256 1 973 . 1 1 89 89 GLU HB3 H 1 1.99999 0.01062 . . . . . . 89 GLU HB3 . 19256 1 974 . 1 1 89 89 GLU HG2 H 1 2.17253 0.01078 . . . . . . 89 GLU HG2 . 19256 1 975 . 1 1 89 89 GLU HG3 H 1 2.90300 0.01293 . . . . . . 89 GLU HG3 . 19256 1 976 . 1 1 89 89 GLU C C 13 176.81820 0 . . . . . . 89 GLU C . 19256 1 977 . 1 1 89 89 GLU CA C 13 56.07402 0.03150 . . . . . . 89 GLU CA . 19256 1 978 . 1 1 89 89 GLU CB C 13 30.95975 0.04366 . . . . . . 89 GLU CB . 19256 1 979 . 1 1 89 89 GLU CG C 13 36.01684 0.03575 . . . . . . 89 GLU CG . 19256 1 980 . 1 1 89 89 GLU N N 15 124.42416 0 . . . . . . 89 GLU N . 19256 1 981 . 1 1 90 90 THR H H 1 7.57573 0 . . . . . . 90 THR H . 19256 1 982 . 1 1 90 90 THR HA H 1 4.22809 0.00392 . . . . . . 90 THR HA . 19256 1 983 . 1 1 90 90 THR HB H 1 4.28115 0.01097 . . . . . . 90 THR HB . 19256 1 984 . 1 1 90 90 THR HG21 H 1 0.68142 0.00433 . . . . . . 90 THR HG2# . 19256 1 985 . 1 1 90 90 THR HG22 H 1 0.68142 0.00433 . . . . . . 90 THR HG2# . 19256 1 986 . 1 1 90 90 THR HG23 H 1 0.68142 0.00433 . . . . . . 90 THR HG2# . 19256 1 987 . 1 1 90 90 THR CA C 13 61.83392 0.04470 . . . . . . 90 THR CA . 19256 1 988 . 1 1 90 90 THR CB C 13 69.23893 0.03391 . . . . . . 90 THR CB . 19256 1 989 . 1 1 90 90 THR CG2 C 13 20.24414 0.00811 . . . . . . 90 THR CG2 . 19256 1 990 . 1 1 90 90 THR N N 15 116.76011 0 . . . . . . 90 THR N . 19256 1 991 . 1 1 91 91 PRO HA H 1 4.60786 0.01107 . . . . . . 91 PRO HA . 19256 1 992 . 1 1 91 91 PRO HB2 H 1 1.94170 0.00447 . . . . . . 91 PRO HB2 . 19256 1 993 . 1 1 91 91 PRO HB3 H 1 2.57979 0.00736 . . . . . . 91 PRO HB3 . 19256 1 994 . 1 1 91 91 PRO HG2 H 1 2.05686 0.00648 . . . . . . 91 PRO HG2 . 19256 1 995 . 1 1 91 91 PRO HG3 H 1 2.20143 0.00617 . . . . . . 91 PRO HG3 . 19256 1 996 . 1 1 91 91 PRO HD2 H 1 3.66432 0.00336 . . . . . . 91 PRO HD2 . 19256 1 997 . 1 1 91 91 PRO HD3 H 1 3.77837 0.00311 . . . . . . 91 PRO HD3 . 19256 1 998 . 1 1 91 91 PRO C C 13 176.05174 0 . . . . . . 91 PRO C . 19256 1 999 . 1 1 91 91 PRO CA C 13 62.83705 0.03618 . . . . . . 91 PRO CA . 19256 1 1000 . 1 1 91 91 PRO CB C 13 32.69329 0.05247 . . . . . . 91 PRO CB . 19256 1 1001 . 1 1 91 91 PRO CG C 13 28.42802 0.07128 . . . . . . 91 PRO CG . 19256 1 1002 . 1 1 91 91 PRO CD C 13 51.64747 0.06189 . . . . . . 91 PRO CD . 19256 1 1003 . 1 1 92 92 ARG H H 1 8.24087 0 . . . . . . 92 ARG H . 19256 1 1004 . 1 1 92 92 ARG HA H 1 4.62196 0.01188 . . . . . . 92 ARG HA . 19256 1 1005 . 1 1 92 92 ARG HB2 H 1 1.61324 0.00264 . . . . . . 92 ARG HB2 . 19256 1 1006 . 1 1 92 92 ARG HB3 H 1 1.64558 0 . . . . . . 92 ARG HB3 . 19256 1 1007 . 1 1 92 92 ARG HG2 H 1 1.55500 0.00814 . . . . . . 92 ARG HG2 . 19256 1 1008 . 1 1 92 92 ARG HG3 H 1 1.55500 0.00814 . . . . . . 92 ARG HG3 . 19256 1 1009 . 1 1 92 92 ARG HD2 H 1 2.60783 0.00841 . . . . . . 92 ARG HD2 . 19256 1 1010 . 1 1 92 92 ARG HD3 H 1 2.61090 0.00534 . . . . . . 92 ARG HD3 . 19256 1 1011 . 1 1 92 92 ARG HE H 1 7.03034 0 . . . . . . 92 ARG HE . 19256 1 1012 . 1 1 92 92 ARG C C 13 176.98443 0 . . . . . . 92 ARG C . 19256 1 1013 . 1 1 92 92 ARG CA C 13 55.74535 0.04336 . . . . . . 92 ARG CA . 19256 1 1014 . 1 1 92 92 ARG CB C 13 32.28355 0.04025 . . . . . . 92 ARG CB . 19256 1 1015 . 1 1 92 92 ARG CG C 13 26.27717 0.05576 . . . . . . 92 ARG CG . 19256 1 1016 . 1 1 92 92 ARG CD C 13 43.60469 0.03668 . . . . . . 92 ARG CD . 19256 1 1017 . 1 1 92 92 ARG N N 15 117.46202 0 . . . . . . 92 ARG N . 19256 1 1018 . 1 1 92 92 ARG NE N 15 83.49528 0 . . . . . . 92 ARG NE . 19256 1 1019 . 1 1 93 93 VAL H H 1 9.25613 0 . . . . . . 93 VAL H . 19256 1 1020 . 1 1 93 93 VAL HA H 1 4.42649 0.00758 . . . . . . 93 VAL HA . 19256 1 1021 . 1 1 93 93 VAL HB H 1 2.23899 0.00136 . . . . . . 93 VAL HB . 19256 1 1022 . 1 1 93 93 VAL HG11 H 1 0.95106 0 . . . . . . 93 VAL HG1# . 19256 1 1023 . 1 1 93 93 VAL HG12 H 1 0.95106 0 . . . . . . 93 VAL HG1# . 19256 1 1024 . 1 1 93 93 VAL HG13 H 1 0.95106 0 . . . . . . 93 VAL HG1# . 19256 1 1025 . 1 1 93 93 VAL HG21 H 1 0.95106 0 . . . . . . 93 VAL HG2# . 19256 1 1026 . 1 1 93 93 VAL HG22 H 1 0.95106 0 . . . . . . 93 VAL HG2# . 19256 1 1027 . 1 1 93 93 VAL HG23 H 1 0.95106 0 . . . . . . 93 VAL HG2# . 19256 1 1028 . 1 1 93 93 VAL C C 13 175.55079 0 . . . . . . 93 VAL C . 19256 1 1029 . 1 1 93 93 VAL CA C 13 61.36282 0.03064 . . . . . . 93 VAL CA . 19256 1 1030 . 1 1 93 93 VAL CB C 13 35.00473 0.06053 . . . . . . 93 VAL CB . 19256 1 1031 . 1 1 93 93 VAL CG1 C 13 21.69175 0.03735 . . . . . . 93 VAL CG1 . 19256 1 1032 . 1 1 93 93 VAL CG2 C 13 22.68550 0.05135 . . . . . . 93 VAL CG2 . 19256 1 1033 . 1 1 93 93 VAL N N 15 121.09079 0 . . . . . . 93 VAL N . 19256 1 1034 . 1 1 94 94 VAL H H 1 8.50240 0 . . . . . . 94 VAL H . 19256 1 1035 . 1 1 94 94 VAL HA H 1 4.83485 0.00201 . . . . . . 94 VAL HA . 19256 1 1036 . 1 1 94 94 VAL HB H 1 1.93261 0.00820 . . . . . . 94 VAL HB . 19256 1 1037 . 1 1 94 94 VAL HG11 H 1 0.91470 0.00542 . . . . . . 94 VAL HG1# . 19256 1 1038 . 1 1 94 94 VAL HG12 H 1 0.91470 0.00542 . . . . . . 94 VAL HG1# . 19256 1 1039 . 1 1 94 94 VAL HG13 H 1 0.91470 0.00542 . . . . . . 94 VAL HG1# . 19256 1 1040 . 1 1 94 94 VAL HG21 H 1 1.09621 1.56924e-04 . . . . . . 94 VAL HG2# . 19256 1 1041 . 1 1 94 94 VAL HG22 H 1 1.09621 1.56924e-04 . . . . . . 94 VAL HG2# . 19256 1 1042 . 1 1 94 94 VAL HG23 H 1 1.09621 1.56924e-04 . . . . . . 94 VAL HG2# . 19256 1 1043 . 1 1 94 94 VAL C C 13 176.35337 0 . . . . . . 94 VAL C . 19256 1 1044 . 1 1 94 94 VAL CA C 13 62.28696 0.04389 . . . . . . 94 VAL CA . 19256 1 1045 . 1 1 94 94 VAL CB C 13 33.33585 0.13966 . . . . . . 94 VAL CB . 19256 1 1046 . 1 1 94 94 VAL CG1 C 13 21.74176 0.04614 . . . . . . 94 VAL CG1 . 19256 1 1047 . 1 1 94 94 VAL CG2 C 13 21.74176 0.04614 . . . . . . 94 VAL CG2 . 19256 1 1048 . 1 1 94 94 VAL N N 15 125.16738 0 . . . . . . 94 VAL N . 19256 1 1049 . 1 1 95 95 TYR H H 1 9.06828 0 . . . . . . 95 TYR H . 19256 1 1050 . 1 1 95 95 TYR HA H 1 4.89299 0.01851 . . . . . . 95 TYR HA . 19256 1 1051 . 1 1 95 95 TYR HB2 H 1 2.86075 0.01158 . . . . . . 95 TYR HB2 . 19256 1 1052 . 1 1 95 95 TYR HB3 H 1 3.08643 0.01196 . . . . . . 95 TYR HB3 . 19256 1 1053 . 1 1 95 95 TYR CA C 13 58.19296 0.03623 . . . . . . 95 TYR CA . 19256 1 1054 . 1 1 95 95 TYR CB C 13 40.39137 0.01689 . . . . . . 95 TYR CB . 19256 1 1055 . 1 1 95 95 TYR N N 15 126.03056 0 . . . . . . 95 TYR N . 19256 1 1056 . 1 1 96 96 ASN H H 1 9.17317 0 . . . . . . 96 ASN H . 19256 1 1057 . 1 1 96 96 ASN HA H 1 5.04592 0.00926 . . . . . . 96 ASN HA . 19256 1 1058 . 1 1 96 96 ASN HB2 H 1 2.46664 0.00424 . . . . . . 96 ASN HB2 . 19256 1 1059 . 1 1 96 96 ASN HB3 H 1 3.40869 0.00741 . . . . . . 96 ASN HB3 . 19256 1 1060 . 1 1 96 96 ASN HD21 H 1 6.87621 0 . . . . . . 96 ASN HD21 . 19256 1 1061 . 1 1 96 96 ASN HD22 H 1 7.62693 0 . . . . . . 96 ASN HD22 . 19256 1 1062 . 1 1 96 96 ASN C C 13 172.97506 0 . . . . . . 96 ASN C . 19256 1 1063 . 1 1 96 96 ASN CA C 13 52.73731 0.08167 . . . . . . 96 ASN CA . 19256 1 1064 . 1 1 96 96 ASN CB C 13 38.68857 0 . . . . . . 96 ASN CB . 19256 1 1065 . 1 1 96 96 ASN CG C 13 177.11306 0.04434 . . . . . . 96 ASN CG . 19256 1 1066 . 1 1 96 96 ASN N N 15 124.31649 0 . . . . . . 96 ASN N . 19256 1 1067 . 1 1 96 96 ASN ND2 N 15 110.29300 0 . . . . . . 96 ASN ND2 . 19256 1 1068 . 1 1 97 97 SER H H 1 7.35710 0 . . . . . . 97 SER H . 19256 1 1069 . 1 1 97 97 SER HA H 1 4.88317 0 . . . . . . 97 SER HA . 19256 1 1070 . 1 1 97 97 SER HB2 H 1 3.77931 0 . . . . . . 97 SER HB2 . 19256 1 1071 . 1 1 97 97 SER HB3 H 1 4.06235 0 . . . . . . 97 SER HB3 . 19256 1 1072 . 1 1 97 97 SER C C 13 174.51892 0 . . . . . . 97 SER C . 19256 1 1073 . 1 1 97 97 SER CA C 13 56.53023 0.04183 . . . . . . 97 SER CA . 19256 1 1074 . 1 1 97 97 SER N N 15 109.29069 0 . . . . . . 97 SER N . 19256 1 1075 . 1 1 98 98 ARG H H 1 9.48226 0 . . . . . . 98 ARG H . 19256 1 1076 . 1 1 98 98 ARG HA H 1 4.88173 0.00291 . . . . . . 98 ARG HA . 19256 1 1077 . 1 1 98 98 ARG HB2 H 1 1.70037 0.00888 . . . . . . 98 ARG HB2 . 19256 1 1078 . 1 1 98 98 ARG HB3 H 1 1.80545 0.00745 . . . . . . 98 ARG HB3 . 19256 1 1079 . 1 1 98 98 ARG HG2 H 1 1.59906 0.00747 . . . . . . 98 ARG HG2 . 19256 1 1080 . 1 1 98 98 ARG HG3 H 1 1.82442 0.00733 . . . . . . 98 ARG HG3 . 19256 1 1081 . 1 1 98 98 ARG HD2 H 1 3.13485 0.00773 . . . . . . 98 ARG HD2 . 19256 1 1082 . 1 1 98 98 ARG HD3 H 1 3.13485 0.00773 . . . . . . 98 ARG HD3 . 19256 1 1083 . 1 1 98 98 ARG HE H 1 7.07752 0 . . . . . . 98 ARG HE . 19256 1 1084 . 1 1 98 98 ARG C C 13 176.22695 0 . . . . . . 98 ARG C . 19256 1 1085 . 1 1 98 98 ARG CA C 13 57.96719 0.05756 . . . . . . 98 ARG CA . 19256 1 1086 . 1 1 98 98 ARG CB C 13 30.86778 0.04242 . . . . . . 98 ARG CB . 19256 1 1087 . 1 1 98 98 ARG CG C 13 28.80419 0.05993 . . . . . . 98 ARG CG . 19256 1 1088 . 1 1 98 98 ARG CD C 13 43.32653 0.02561 . . . . . . 98 ARG CD . 19256 1 1089 . 1 1 98 98 ARG N N 15 129.04154 0 . . . . . . 98 ARG N . 19256 1 1090 . 1 1 98 98 ARG NE N 15 84.92109 0 . . . . . . 98 ARG NE . 19256 1 1091 . 1 1 99 99 THR H H 1 8.35128 0 . . . . . . 99 THR H . 19256 1 1092 . 1 1 99 99 THR HA H 1 3.96871 0.00410 . . . . . . 99 THR HA . 19256 1 1093 . 1 1 99 99 THR HB H 1 4.00215 0.00679 . . . . . . 99 THR HB . 19256 1 1094 . 1 1 99 99 THR HG21 H 1 1.26355 0.00620 . . . . . . 99 THR HG2# . 19256 1 1095 . 1 1 99 99 THR HG22 H 1 1.26355 0.00620 . . . . . . 99 THR HG2# . 19256 1 1096 . 1 1 99 99 THR HG23 H 1 1.26355 0.00620 . . . . . . 99 THR HG2# . 19256 1 1097 . 1 1 99 99 THR C C 13 173.91120 0 . . . . . . 99 THR C . 19256 1 1098 . 1 1 99 99 THR CA C 13 62.85576 0.02762 . . . . . . 99 THR CA . 19256 1 1099 . 1 1 99 99 THR CB C 13 69.29320 0.13757 . . . . . . 99 THR CB . 19256 1 1100 . 1 1 99 99 THR CG2 C 13 21.30018 0 . . . . . . 99 THR CG2 . 19256 1 1101 . 1 1 99 99 THR N N 15 116.88092 0 . . . . . . 99 THR N . 19256 1 1102 . 1 1 100 100 ASP H H 1 8.49825 0 . . . . . . 100 ASP H . 19256 1 1103 . 1 1 100 100 ASP HA H 1 4.65757 0.00661 . . . . . . 100 ASP HA . 19256 1 1104 . 1 1 100 100 ASP HB2 H 1 2.30163 0.00764 . . . . . . 100 ASP HB2 . 19256 1 1105 . 1 1 100 100 ASP HB3 H 1 2.40661 0.00836 . . . . . . 100 ASP HB3 . 19256 1 1106 . 1 1 100 100 ASP C C 13 175.72325 0 . . . . . . 100 ASP C . 19256 1 1107 . 1 1 100 100 ASP CA C 13 56.18580 0.07345 . . . . . . 100 ASP CA . 19256 1 1108 . 1 1 100 100 ASP CB C 13 41.37729 0.04267 . . . . . . 100 ASP CB . 19256 1 1109 . 1 1 100 100 ASP N N 15 126.10279 0 . . . . . . 100 ASP N . 19256 1 1110 . 1 1 101 101 LYS H H 1 9.38302 0 . . . . . . 101 LYS H . 19256 1 1111 . 1 1 101 101 LYS HA H 1 5.23393 0.00681 . . . . . . 101 LYS HA . 19256 1 1112 . 1 1 101 101 LYS HB2 H 1 1.96787 0.00741 . . . . . . 101 LYS HB2 . 19256 1 1113 . 1 1 101 101 LYS HB3 H 1 2.12251 0.00875 . . . . . . 101 LYS HB3 . 19256 1 1114 . 1 1 101 101 LYS HG2 H 1 1.57866 0.00432 . . . . . . 101 LYS HG2 . 19256 1 1115 . 1 1 101 101 LYS HG3 H 1 1.64015 0.00422 . . . . . . 101 LYS HG3 . 19256 1 1116 . 1 1 101 101 LYS HD2 H 1 1.63233 0.00636 . . . . . . 101 LYS HD2 . 19256 1 1117 . 1 1 101 101 LYS HD3 H 1 1.70602 0.00108 . . . . . . 101 LYS HD3 . 19256 1 1118 . 1 1 101 101 LYS HE2 H 1 2.67020 0.00439 . . . . . . 101 LYS HE2 . 19256 1 1119 . 1 1 101 101 LYS HE3 H 1 2.70988 0.00267 . . . . . . 101 LYS HE3 . 19256 1 1120 . 1 1 101 101 LYS CA C 13 52.89267 0.04042 . . . . . . 101 LYS CA . 19256 1 1121 . 1 1 101 101 LYS CB C 13 35.16928 0.05358 . . . . . . 101 LYS CB . 19256 1 1122 . 1 1 101 101 LYS CG C 13 24.78198 0.02328 . . . . . . 101 LYS CG . 19256 1 1123 . 1 1 101 101 LYS CD C 13 29.39188 0.03397 . . . . . . 101 LYS CD . 19256 1 1124 . 1 1 101 101 LYS CE C 13 42.20168 0.00701 . . . . . . 101 LYS CE . 19256 1 1125 . 1 1 101 101 LYS N N 15 124.43145 0 . . . . . . 101 LYS N . 19256 1 1126 . 1 1 102 102 PRO HA H 1 4.58308 0.00208 . . . . . . 102 PRO HA . 19256 1 1127 . 1 1 102 102 PRO HB2 H 1 1.56912 0.00201 . . . . . . 102 PRO HB2 . 19256 1 1128 . 1 1 102 102 PRO HB3 H 1 2.93522 0.00866 . . . . . . 102 PRO HB3 . 19256 1 1129 . 1 1 102 102 PRO HG2 H 1 2.14400 0.00192 . . . . . . 102 PRO HG2 . 19256 1 1130 . 1 1 102 102 PRO HG3 H 1 2.14400 0.00192 . . . . . . 102 PRO HG3 . 19256 1 1131 . 1 1 102 102 PRO HD2 H 1 3.78299 0.01138 . . . . . . 102 PRO HD2 . 19256 1 1132 . 1 1 102 102 PRO HD3 H 1 4.14953 0.00421 . . . . . . 102 PRO HD3 . 19256 1 1133 . 1 1 102 102 PRO C C 13 177.32187 0 . . . . . . 102 PRO C . 19256 1 1134 . 1 1 102 102 PRO CA C 13 62.85267 0.04425 . . . . . . 102 PRO CA . 19256 1 1135 . 1 1 102 102 PRO CB C 13 33.27370 0.08593 . . . . . . 102 PRO CB . 19256 1 1136 . 1 1 102 102 PRO CG C 13 27.93162 0.08796 . . . . . . 102 PRO CG . 19256 1 1137 . 1 1 102 102 PRO CD C 13 51.69412 0.01704 . . . . . . 102 PRO CD . 19256 1 1138 . 1 1 103 103 TRP H H 1 8.35689 0 . . . . . . 103 TRP H . 19256 1 1139 . 1 1 103 103 TRP HA H 1 5.42407 0 . . . . . . 103 TRP HA . 19256 1 1140 . 1 1 103 103 TRP HB2 H 1 2.50807 0.01523 . . . . . . 103 TRP HB2 . 19256 1 1141 . 1 1 103 103 TRP HB3 H 1 3.11780 0.00684 . . . . . . 103 TRP HB3 . 19256 1 1142 . 1 1 103 103 TRP HD1 H 1 7.54252 0 . . . . . . 103 TRP HD1 . 19256 1 1143 . 1 1 103 103 TRP HE1 H 1 9.04995 0 . . . . . . 103 TRP HE1 . 19256 1 1144 . 1 1 103 103 TRP HZ2 H 1 7.31153 0 . . . . . . 103 TRP HZ2 . 19256 1 1145 . 1 1 103 103 TRP HZ3 H 1 6.63928 0 . . . . . . 103 TRP HZ3 . 19256 1 1146 . 1 1 103 103 TRP HH2 H 1 6.98240 0 . . . . . . 103 TRP HH2 . 19256 1 1147 . 1 1 103 103 TRP CA C 13 52.86648 0.10265 . . . . . . 103 TRP CA . 19256 1 1148 . 1 1 103 103 TRP CB C 13 28.31813 1.83549e-04 . . . . . . 103 TRP CB . 19256 1 1149 . 1 1 103 103 TRP CD1 C 13 124.63687 0 . . . . . . 103 TRP CD1 . 19256 1 1150 . 1 1 103 103 TRP CZ2 C 13 113.27470 0 . . . . . . 103 TRP CZ2 . 19256 1 1151 . 1 1 103 103 TRP CZ3 C 13 121.25490 0 . . . . . . 103 TRP CZ3 . 19256 1 1152 . 1 1 103 103 TRP CH2 C 13 124.12648 0 . . . . . . 103 TRP CH2 . 19256 1 1153 . 1 1 103 103 TRP N N 15 128.33625 0 . . . . . . 103 TRP N . 19256 1 1154 . 1 1 103 103 TRP NE1 N 15 127.96718 0 . . . . . . 103 TRP NE1 . 19256 1 1155 . 1 1 104 104 PRO HA H 1 4.37433 0.00711 . . . . . . 104 PRO HA . 19256 1 1156 . 1 1 104 104 PRO HB2 H 1 1.72854 0.00169 . . . . . . 104 PRO HB2 . 19256 1 1157 . 1 1 104 104 PRO HB3 H 1 2.07068 0 . . . . . . 104 PRO HB3 . 19256 1 1158 . 1 1 104 104 PRO HD2 H 1 3.56262 0 . . . . . . 104 PRO HD2 . 19256 1 1159 . 1 1 104 104 PRO HD3 H 1 4.10270 0.00329 . . . . . . 104 PRO HD3 . 19256 1 1160 . 1 1 104 104 PRO C C 13 173.10682 0 . . . . . . 104 PRO C . 19256 1 1161 . 1 1 104 104 PRO CA C 13 62.91880 0.05622 . . . . . . 104 PRO CA . 19256 1 1162 . 1 1 104 104 PRO CB C 13 28.93201 0.03989 . . . . . . 104 PRO CB . 19256 1 1163 . 1 1 104 104 PRO CG C 13 27.53585 0 . . . . . . 104 PRO CG . 19256 1 1164 . 1 1 104 104 PRO CD C 13 50.37044 0.04101 . . . . . . 104 PRO CD . 19256 1 1165 . 1 1 105 105 VAL H H 1 8.12252 0 . . . . . . 105 VAL H . 19256 1 1166 . 1 1 105 105 VAL HA H 1 4.82610 0.00538 . . . . . . 105 VAL HA . 19256 1 1167 . 1 1 105 105 VAL HB H 1 0.93692 0.00350 . . . . . . 105 VAL HB . 19256 1 1168 . 1 1 105 105 VAL HG11 H 1 -0.50852 0.00311 . . . . . . 105 VAL HG1# . 19256 1 1169 . 1 1 105 105 VAL HG12 H 1 -0.50852 0.00311 . . . . . . 105 VAL HG1# . 19256 1 1170 . 1 1 105 105 VAL HG13 H 1 -0.50852 0.00311 . . . . . . 105 VAL HG1# . 19256 1 1171 . 1 1 105 105 VAL HG21 H 1 0.26153 0.00338 . . . . . . 105 VAL HG2# . 19256 1 1172 . 1 1 105 105 VAL HG22 H 1 0.26153 0.00338 . . . . . . 105 VAL HG2# . 19256 1 1173 . 1 1 105 105 VAL HG23 H 1 0.26153 0.00338 . . . . . . 105 VAL HG2# . 19256 1 1174 . 1 1 105 105 VAL C C 13 173.58840 0 . . . . . . 105 VAL C . 19256 1 1175 . 1 1 105 105 VAL CA C 13 60.22370 0.06029 . . . . . . 105 VAL CA . 19256 1 1176 . 1 1 105 105 VAL CB C 13 35.18390 0.03677 . . . . . . 105 VAL CB . 19256 1 1177 . 1 1 105 105 VAL CG1 C 13 21.05789 0.01990 . . . . . . 105 VAL CG1 . 19256 1 1178 . 1 1 105 105 VAL CG2 C 13 21.46227 0.01543 . . . . . . 105 VAL CG2 . 19256 1 1179 . 1 1 105 105 VAL N N 15 125.63987 0 . . . . . . 105 VAL N . 19256 1 1180 . 1 1 106 106 ALA H H 1 8.37635 0 . . . . . . 106 ALA H . 19256 1 1181 . 1 1 106 106 ALA HA H 1 5.14135 0.00958 . . . . . . 106 ALA HA . 19256 1 1182 . 1 1 106 106 ALA HB1 H 1 1.25448 0.00432 . . . . . . 106 ALA HB# . 19256 1 1183 . 1 1 106 106 ALA HB2 H 1 1.25448 0.00432 . . . . . . 106 ALA HB# . 19256 1 1184 . 1 1 106 106 ALA HB3 H 1 1.25448 0.00432 . . . . . . 106 ALA HB# . 19256 1 1185 . 1 1 106 106 ALA C C 13 175.22431 0 . . . . . . 106 ALA C . 19256 1 1186 . 1 1 106 106 ALA CA C 13 50.95521 0.06723 . . . . . . 106 ALA CA . 19256 1 1187 . 1 1 106 106 ALA CB C 13 22.88564 0.02613 . . . . . . 106 ALA CB . 19256 1 1188 . 1 1 106 106 ALA N N 15 125.79106 0 . . . . . . 106 ALA N . 19256 1 1189 . 1 1 107 107 LEU H H 1 8.66879 0 . . . . . . 107 LEU H . 19256 1 1190 . 1 1 107 107 LEU HA H 1 4.79697 0.00498 . . . . . . 107 LEU HA . 19256 1 1191 . 1 1 107 107 LEU HB2 H 1 0.79595 0.00796 . . . . . . 107 LEU HB2 . 19256 1 1192 . 1 1 107 107 LEU HB3 H 1 1.37306 0.00703 . . . . . . 107 LEU HB3 . 19256 1 1193 . 1 1 107 107 LEU HG H 1 1.21370 0.00379 . . . . . . 107 LEU HG . 19256 1 1194 . 1 1 107 107 LEU HD11 H 1 -0.14451 0.00338 . . . . . . 107 LEU HD1# . 19256 1 1195 . 1 1 107 107 LEU HD12 H 1 -0.14451 0.00338 . . . . . . 107 LEU HD1# . 19256 1 1196 . 1 1 107 107 LEU HD13 H 1 -0.14451 0.00338 . . . . . . 107 LEU HD1# . 19256 1 1197 . 1 1 107 107 LEU HD21 H 1 0.24834 0.00669 . . . . . . 107 LEU HD2# . 19256 1 1198 . 1 1 107 107 LEU HD22 H 1 0.24834 0.00669 . . . . . . 107 LEU HD2# . 19256 1 1199 . 1 1 107 107 LEU HD23 H 1 0.24834 0.00669 . . . . . . 107 LEU HD2# . 19256 1 1200 . 1 1 107 107 LEU C C 13 174.63137 0 . . . . . . 107 LEU C . 19256 1 1201 . 1 1 107 107 LEU CA C 13 53.12053 0.06226 . . . . . . 107 LEU CA . 19256 1 1202 . 1 1 107 107 LEU CB C 13 42.59357 0.04830 . . . . . . 107 LEU CB . 19256 1 1203 . 1 1 107 107 LEU CG C 13 26.54195 0.07314 . . . . . . 107 LEU CG . 19256 1 1204 . 1 1 107 107 LEU CD1 C 13 21.87378 0.08248 . . . . . . 107 LEU CD1 . 19256 1 1205 . 1 1 107 107 LEU CD2 C 13 23.77387 0.03540 . . . . . . 107 LEU CD2 . 19256 1 1206 . 1 1 107 107 LEU N N 15 119.95162 0 . . . . . . 107 LEU N . 19256 1 1207 . 1 1 108 108 TYR H H 1 8.96517 0 . . . . . . 108 TYR H . 19256 1 1208 . 1 1 108 108 TYR HA H 1 4.60775 0.00613 . . . . . . 108 TYR HA . 19256 1 1209 . 1 1 108 108 TYR HB2 H 1 2.48744 0.00543 . . . . . . 108 TYR HB2 . 19256 1 1210 . 1 1 108 108 TYR HB3 H 1 2.99249 0.00807 . . . . . . 108 TYR HB3 . 19256 1 1211 . 1 1 108 108 TYR C C 13 175.10265 0 . . . . . . 108 TYR C . 19256 1 1212 . 1 1 108 108 TYR CA C 13 57.77307 0.02544 . . . . . . 108 TYR CA . 19256 1 1213 . 1 1 108 108 TYR CB C 13 39.04584 0.02261 . . . . . . 108 TYR CB . 19256 1 1214 . 1 1 108 108 TYR N N 15 123.12805 0 . . . . . . 108 TYR N . 19256 1 1215 . 1 1 109 109 LEU H H 1 9.02378 0 . . . . . . 109 LEU H . 19256 1 1216 . 1 1 109 109 LEU HA H 1 5.40942 0.00805 . . . . . . 109 LEU HA . 19256 1 1217 . 1 1 109 109 LEU HB2 H 1 1.26590 0.00602 . . . . . . 109 LEU HB2 . 19256 1 1218 . 1 1 109 109 LEU HB3 H 1 1.77921 0.00249 . . . . . . 109 LEU HB3 . 19256 1 1219 . 1 1 109 109 LEU HG H 1 1.36986 0.00411 . . . . . . 109 LEU HG . 19256 1 1220 . 1 1 109 109 LEU HD11 H 1 0.37777 0.00757 . . . . . . 109 LEU HD1# . 19256 1 1221 . 1 1 109 109 LEU HD12 H 1 0.37777 0.00757 . . . . . . 109 LEU HD1# . 19256 1 1222 . 1 1 109 109 LEU HD13 H 1 0.37777 0.00757 . . . . . . 109 LEU HD1# . 19256 1 1223 . 1 1 109 109 LEU HD21 H 1 0.72742 0.00527 . . . . . . 109 LEU HD2# . 19256 1 1224 . 1 1 109 109 LEU HD22 H 1 0.72742 0.00527 . . . . . . 109 LEU HD2# . 19256 1 1225 . 1 1 109 109 LEU HD23 H 1 0.72742 0.00527 . . . . . . 109 LEU HD2# . 19256 1 1226 . 1 1 109 109 LEU C C 13 175.58778 0 . . . . . . 109 LEU C . 19256 1 1227 . 1 1 109 109 LEU CA C 13 52.95435 0.06713 . . . . . . 109 LEU CA . 19256 1 1228 . 1 1 109 109 LEU CB C 13 44.97059 0.03882 . . . . . . 109 LEU CB . 19256 1 1229 . 1 1 109 109 LEU CG C 13 26.36994 0.00849 . . . . . . 109 LEU CG . 19256 1 1230 . 1 1 109 109 LEU CD1 C 13 25.70565 0.03714 . . . . . . 109 LEU CD1 . 19256 1 1231 . 1 1 109 109 LEU CD2 C 13 23.15670 0.03879 . . . . . . 109 LEU CD2 . 19256 1 1232 . 1 1 109 109 LEU N N 15 124.81552 0 . . . . . . 109 LEU N . 19256 1 1233 . 1 1 110 110 THR H H 1 9.65148 0 . . . . . . 110 THR H . 19256 1 1234 . 1 1 110 110 THR HA H 1 5.78084 0.00716 . . . . . . 110 THR HA . 19256 1 1235 . 1 1 110 110 THR HB H 1 4.18502 0.00626 . . . . . . 110 THR HB . 19256 1 1236 . 1 1 110 110 THR HG21 H 1 1.23580 0.00535 . . . . . . 110 THR HG2# . 19256 1 1237 . 1 1 110 110 THR HG22 H 1 1.23580 0.00535 . . . . . . 110 THR HG2# . 19256 1 1238 . 1 1 110 110 THR HG23 H 1 1.23580 0.00535 . . . . . . 110 THR HG2# . 19256 1 1239 . 1 1 110 110 THR CA C 13 58.15486 0.02427 . . . . . . 110 THR CA . 19256 1 1240 . 1 1 110 110 THR CB C 13 72.46215 0.07002 . . . . . . 110 THR CB . 19256 1 1241 . 1 1 110 110 THR CG2 C 13 19.01834 0.00115 . . . . . . 110 THR CG2 . 19256 1 1242 . 1 1 110 110 THR N N 15 120.21152 0 . . . . . . 110 THR N . 19256 1 1243 . 1 1 111 111 PRO HA H 1 4.18043 0.00785 . . . . . . 111 PRO HA . 19256 1 1244 . 1 1 111 111 PRO HB2 H 1 1.64747 0.00311 . . . . . . 111 PRO HB2 . 19256 1 1245 . 1 1 111 111 PRO HB3 H 1 1.68695 0.00290 . . . . . . 111 PRO HB3 . 19256 1 1246 . 1 1 111 111 PRO HG2 H 1 1.60537 0.00809 . . . . . . 111 PRO HG2 . 19256 1 1247 . 1 1 111 111 PRO HG3 H 1 1.60537 0.00809 . . . . . . 111 PRO HG3 . 19256 1 1248 . 1 1 111 111 PRO HD2 H 1 4.09647 0.00189 . . . . . . 111 PRO HD2 . 19256 1 1249 . 1 1 111 111 PRO HD3 H 1 4.09647 0.00189 . . . . . . 111 PRO HD3 . 19256 1 1250 . 1 1 111 111 PRO C C 13 177.83607 0 . . . . . . 111 PRO C . 19256 1 1251 . 1 1 111 111 PRO CA C 13 62.89248 0.05032 . . . . . . 111 PRO CA . 19256 1 1252 . 1 1 111 111 PRO CB C 13 32.14716 0.02825 . . . . . . 111 PRO CB . 19256 1 1253 . 1 1 111 111 PRO CG C 13 28.18596 0.02445 . . . . . . 111 PRO CG . 19256 1 1254 . 1 1 111 111 PRO CD C 13 52.61710 0.03513 . . . . . . 111 PRO CD . 19256 1 1255 . 1 1 112 112 VAL H H 1 8.10258 0 . . . . . . 112 VAL H . 19256 1 1256 . 1 1 112 112 VAL HA H 1 4.34920 0.00792 . . . . . . 112 VAL HA . 19256 1 1257 . 1 1 112 112 VAL HB H 1 2.35131 0.00721 . . . . . . 112 VAL HB . 19256 1 1258 . 1 1 112 112 VAL HG11 H 1 0.81185 2.72599e-04 . . . . . . 112 VAL HG1# . 19256 1 1259 . 1 1 112 112 VAL HG12 H 1 0.81185 2.72599e-04 . . . . . . 112 VAL HG1# . 19256 1 1260 . 1 1 112 112 VAL HG13 H 1 0.81185 2.72599e-04 . . . . . . 112 VAL HG1# . 19256 1 1261 . 1 1 112 112 VAL HG21 H 1 0.86101 0.00839 . . . . . . 112 VAL HG2# . 19256 1 1262 . 1 1 112 112 VAL HG22 H 1 0.86101 0.00839 . . . . . . 112 VAL HG2# . 19256 1 1263 . 1 1 112 112 VAL HG23 H 1 0.86101 0.00839 . . . . . . 112 VAL HG2# . 19256 1 1264 . 1 1 112 112 VAL C C 13 177.05134 0 . . . . . . 112 VAL C . 19256 1 1265 . 1 1 112 112 VAL CA C 13 61.36641 0.04579 . . . . . . 112 VAL CA . 19256 1 1266 . 1 1 112 112 VAL CB C 13 32.21199 0.10951 . . . . . . 112 VAL CB . 19256 1 1267 . 1 1 112 112 VAL CG1 C 13 18.74211 0.04957 . . . . . . 112 VAL CG1 . 19256 1 1268 . 1 1 112 112 VAL CG2 C 13 21.62946 0.00966 . . . . . . 112 VAL CG2 . 19256 1 1269 . 1 1 112 112 VAL N N 15 118.10399 0 . . . . . . 112 VAL N . 19256 1 1270 . 1 1 113 113 SER H H 1 8.33000 0 . . . . . . 113 SER H . 19256 1 1271 . 1 1 113 113 SER HA H 1 4.16126 0.00775 . . . . . . 113 SER HA . 19256 1 1272 . 1 1 113 113 SER HB2 H 1 3.90150 0.01306 . . . . . . 113 SER HB2 . 19256 1 1273 . 1 1 113 113 SER HB3 H 1 3.90150 0.01306 . . . . . . 113 SER HB3 . 19256 1 1274 . 1 1 113 113 SER C C 13 174.55798 0 . . . . . . 113 SER C . 19256 1 1275 . 1 1 113 113 SER CA C 13 60.50043 0.05215 . . . . . . 113 SER CA . 19256 1 1276 . 1 1 113 113 SER CB C 13 63.39622 0.02731 . . . . . . 113 SER CB . 19256 1 1277 . 1 1 113 113 SER N N 15 114.68435 0 . . . . . . 113 SER N . 19256 1 1278 . 1 1 114 114 SER H H 1 7.72629 0 . . . . . . 114 SER H . 19256 1 1279 . 1 1 114 114 SER HA H 1 4.38939 0.00419 . . . . . . 114 SER HA . 19256 1 1280 . 1 1 114 114 SER HB2 H 1 3.92229 0.00441 . . . . . . 114 SER HB2 . 19256 1 1281 . 1 1 114 114 SER HB3 H 1 3.92229 0.00441 . . . . . . 114 SER HB3 . 19256 1 1282 . 1 1 114 114 SER C C 13 174.29053 0 . . . . . . 114 SER C . 19256 1 1283 . 1 1 114 114 SER CA C 13 57.80508 0.05888 . . . . . . 114 SER CA . 19256 1 1284 . 1 1 114 114 SER CB C 13 63.56370 0.05143 . . . . . . 114 SER CB . 19256 1 1285 . 1 1 114 114 SER N N 15 112.58821 0 . . . . . . 114 SER N . 19256 1 1286 . 1 1 115 115 ALA H H 1 7.74998 0 . . . . . . 115 ALA H . 19256 1 1287 . 1 1 115 115 ALA HA H 1 4.24466 0.00699 . . . . . . 115 ALA HA . 19256 1 1288 . 1 1 115 115 ALA HB1 H 1 1.33176 0.00659 . . . . . . 115 ALA HB# . 19256 1 1289 . 1 1 115 115 ALA HB2 H 1 1.33176 0.00659 . . . . . . 115 ALA HB# . 19256 1 1290 . 1 1 115 115 ALA HB3 H 1 1.33176 0.00659 . . . . . . 115 ALA HB# . 19256 1 1291 . 1 1 115 115 ALA C C 13 176.91614 0 . . . . . . 115 ALA C . 19256 1 1292 . 1 1 115 115 ALA CA C 13 52.54343 0.05617 . . . . . . 115 ALA CA . 19256 1 1293 . 1 1 115 115 ALA CB C 13 20.07917 0.02880 . . . . . . 115 ALA CB . 19256 1 1294 . 1 1 115 115 ALA N N 15 125.83812 0 . . . . . . 115 ALA N . 19256 1 1295 . 1 1 116 116 GLY H H 1 8.12791 0 . . . . . . 116 GLY H . 19256 1 1296 . 1 1 116 116 GLY HA2 H 1 3.83793 0.01047 . . . . . . 116 GLY HA2 . 19256 1 1297 . 1 1 116 116 GLY HA3 H 1 3.98942 0.00775 . . . . . . 116 GLY HA3 . 19256 1 1298 . 1 1 116 116 GLY C C 13 173.58202 0 . . . . . . 116 GLY C . 19256 1 1299 . 1 1 116 116 GLY CA C 13 46.20958 0.02214 . . . . . . 116 GLY CA . 19256 1 1300 . 1 1 116 116 GLY N N 15 106.37059 0 . . . . . . 116 GLY N . 19256 1 1301 . 1 1 117 117 GLY H H 1 8.66057 0 . . . . . . 117 GLY H . 19256 1 1302 . 1 1 117 117 GLY HA2 H 1 3.75998 0.00582 . . . . . . 117 GLY HA2 . 19256 1 1303 . 1 1 117 117 GLY HA3 H 1 4.21243 0.00403 . . . . . . 117 GLY HA3 . 19256 1 1304 . 1 1 117 117 GLY C C 13 174.00525 0 . . . . . . 117 GLY C . 19256 1 1305 . 1 1 117 117 GLY CA C 13 44.72637 0.04565 . . . . . . 117 GLY CA . 19256 1 1306 . 1 1 117 117 GLY N N 15 111.60876 0 . . . . . . 117 GLY N . 19256 1 1307 . 1 1 118 118 VAL H H 1 8.63724 0 . . . . . . 118 VAL H . 19256 1 1308 . 1 1 118 118 VAL HA H 1 3.96249 0.00710 . . . . . . 118 VAL HA . 19256 1 1309 . 1 1 118 118 VAL HB H 1 2.01690 0.00965 . . . . . . 118 VAL HB . 19256 1 1310 . 1 1 118 118 VAL HG11 H 1 0.81140 0.00522 . . . . . . 118 VAL HG1# . 19256 1 1311 . 1 1 118 118 VAL HG12 H 1 0.81140 0.00522 . . . . . . 118 VAL HG1# . 19256 1 1312 . 1 1 118 118 VAL HG13 H 1 0.81140 0.00522 . . . . . . 118 VAL HG1# . 19256 1 1313 . 1 1 118 118 VAL HG21 H 1 0.98068 0.00340 . . . . . . 118 VAL HG2# . 19256 1 1314 . 1 1 118 118 VAL HG22 H 1 0.98068 0.00340 . . . . . . 118 VAL HG2# . 19256 1 1315 . 1 1 118 118 VAL HG23 H 1 0.98068 0.00340 . . . . . . 118 VAL HG2# . 19256 1 1316 . 1 1 118 118 VAL C C 13 175.33511 0 . . . . . . 118 VAL C . 19256 1 1317 . 1 1 118 118 VAL CA C 13 64.46901 0.13535 . . . . . . 118 VAL CA . 19256 1 1318 . 1 1 118 118 VAL CB C 13 30.62966 0.10838 . . . . . . 118 VAL CB . 19256 1 1319 . 1 1 118 118 VAL CG1 C 13 21.72498 0.04854 . . . . . . 118 VAL CG1 . 19256 1 1320 . 1 1 118 118 VAL CG2 C 13 21.59214 0.10148 . . . . . . 118 VAL CG2 . 19256 1 1321 . 1 1 118 118 VAL N N 15 122.39106 0 . . . . . . 118 VAL N . 19256 1 1322 . 1 1 119 119 ALA H H 1 9.11223 0 . . . . . . 119 ALA H . 19256 1 1323 . 1 1 119 119 ALA HA H 1 4.46097 0.00978 . . . . . . 119 ALA HA . 19256 1 1324 . 1 1 119 119 ALA HB1 H 1 1.38744 0.00484 . . . . . . 119 ALA HB# . 19256 1 1325 . 1 1 119 119 ALA HB2 H 1 1.38744 0.00484 . . . . . . 119 ALA HB# . 19256 1 1326 . 1 1 119 119 ALA HB3 H 1 1.38744 0.00484 . . . . . . 119 ALA HB# . 19256 1 1327 . 1 1 119 119 ALA C C 13 177.43338 0 . . . . . . 119 ALA C . 19256 1 1328 . 1 1 119 119 ALA CA C 13 52.64406 0.05181 . . . . . . 119 ALA CA . 19256 1 1329 . 1 1 119 119 ALA CB C 13 21.52579 0.01826 . . . . . . 119 ALA CB . 19256 1 1330 . 1 1 119 119 ALA N N 15 134.63288 0 . . . . . . 119 ALA N . 19256 1 1331 . 1 1 120 120 ILE H H 1 7.63734 0 . . . . . . 120 ILE H . 19256 1 1332 . 1 1 120 120 ILE HA H 1 4.20130 0.00774 . . . . . . 120 ILE HA . 19256 1 1333 . 1 1 120 120 ILE HB H 1 1.51870 0.00495 . . . . . . 120 ILE HB . 19256 1 1334 . 1 1 120 120 ILE HG12 H 1 0.77673 0 . . . . . . 120 ILE HG12 . 19256 1 1335 . 1 1 120 120 ILE HG13 H 1 1.56364 0 . . . . . . 120 ILE HG13 . 19256 1 1336 . 1 1 120 120 ILE HG21 H 1 0.70020 0.00668 . . . . . . 120 ILE HG2# . 19256 1 1337 . 1 1 120 120 ILE HG22 H 1 0.70020 0.00668 . . . . . . 120 ILE HG2# . 19256 1 1338 . 1 1 120 120 ILE HG23 H 1 0.70020 0.00668 . . . . . . 120 ILE HG2# . 19256 1 1339 . 1 1 120 120 ILE HD11 H 1 0.26172 0.00231 . . . . . . 120 ILE HD1# . 19256 1 1340 . 1 1 120 120 ILE HD12 H 1 0.26172 0.00231 . . . . . . 120 ILE HD1# . 19256 1 1341 . 1 1 120 120 ILE HD13 H 1 0.26172 0.00231 . . . . . . 120 ILE HD1# . 19256 1 1342 . 1 1 120 120 ILE C C 13 174.14444 0 . . . . . . 120 ILE C . 19256 1 1343 . 1 1 120 120 ILE CA C 13 60.94371 0.04684 . . . . . . 120 ILE CA . 19256 1 1344 . 1 1 120 120 ILE CB C 13 42.67156 0.04306 . . . . . . 120 ILE CB . 19256 1 1345 . 1 1 120 120 ILE CG1 C 13 28.16203 0.01487 . . . . . . 120 ILE CG1 . 19256 1 1346 . 1 1 120 120 ILE CG2 C 13 18.12905 0.04760 . . . . . . 120 ILE CG2 . 19256 1 1347 . 1 1 120 120 ILE CD1 C 13 14.44156 0.04897 . . . . . . 120 ILE CD1 . 19256 1 1348 . 1 1 120 120 ILE N N 15 115.64396 0 . . . . . . 120 ILE N . 19256 1 1349 . 1 1 121 121 LYS H H 1 8.42109 0 . . . . . . 121 LYS H . 19256 1 1350 . 1 1 121 121 LYS HA H 1 4.63432 0.00850 . . . . . . 121 LYS HA . 19256 1 1351 . 1 1 121 121 LYS HB2 H 1 1.62751 0.00483 . . . . . . 121 LYS HB2 . 19256 1 1352 . 1 1 121 121 LYS HB3 H 1 1.79675 0.00118 . . . . . . 121 LYS HB3 . 19256 1 1353 . 1 1 121 121 LYS HG2 H 1 1.47296 0.00722 . . . . . . 121 LYS HG2 . 19256 1 1354 . 1 1 121 121 LYS HG3 H 1 1.52900 0.00624 . . . . . . 121 LYS HG3 . 19256 1 1355 . 1 1 121 121 LYS HD2 H 1 1.72038 0.00485 . . . . . . 121 LYS HD2 . 19256 1 1356 . 1 1 121 121 LYS HD3 H 1 1.72038 0.00485 . . . . . . 121 LYS HD3 . 19256 1 1357 . 1 1 121 121 LYS HE2 H 1 3.03955 0.00454 . . . . . . 121 LYS HE2 . 19256 1 1358 . 1 1 121 121 LYS HE3 H 1 3.03955 0.00454 . . . . . . 121 LYS HE3 . 19256 1 1359 . 1 1 121 121 LYS C C 13 177.29883 0 . . . . . . 121 LYS C . 19256 1 1360 . 1 1 121 121 LYS CA C 13 54.52515 0.04426 . . . . . . 121 LYS CA . 19256 1 1361 . 1 1 121 121 LYS CB C 13 33.99679 0.04366 . . . . . . 121 LYS CB . 19256 1 1362 . 1 1 121 121 LYS CG C 13 25.08816 0.03067 . . . . . . 121 LYS CG . 19256 1 1363 . 1 1 121 121 LYS CD C 13 29.16044 0.05864 . . . . . . 121 LYS CD . 19256 1 1364 . 1 1 121 121 LYS CE C 13 42.13783 0.02520 . . . . . . 121 LYS CE . 19256 1 1365 . 1 1 121 121 LYS N N 15 125.54326 0 . . . . . . 121 LYS N . 19256 1 1366 . 1 1 122 122 ALA H H 1 9.83878 0 . . . . . . 122 ALA H . 19256 1 1367 . 1 1 122 122 ALA HA H 1 3.41510 0.00428 . . . . . . 122 ALA HA . 19256 1 1368 . 1 1 122 122 ALA HB1 H 1 1.32949 0.00479 . . . . . . 122 ALA HB# . 19256 1 1369 . 1 1 122 122 ALA HB2 H 1 1.32949 0.00479 . . . . . . 122 ALA HB# . 19256 1 1370 . 1 1 122 122 ALA HB3 H 1 1.32949 0.00479 . . . . . . 122 ALA HB# . 19256 1 1371 . 1 1 122 122 ALA C C 13 177.93507 0 . . . . . . 122 ALA C . 19256 1 1372 . 1 1 122 122 ALA CA C 13 54.23991 0.04742 . . . . . . 122 ALA CA . 19256 1 1373 . 1 1 122 122 ALA CB C 13 18.65710 0.05732 . . . . . . 122 ALA CB . 19256 1 1374 . 1 1 122 122 ALA N N 15 128.85863 0 . . . . . . 122 ALA N . 19256 1 1375 . 1 1 123 123 GLY H H 1 9.07479 0 . . . . . . 123 GLY H . 19256 1 1376 . 1 1 123 123 GLY HA2 H 1 3.91890 0.00785 . . . . . . 123 GLY HA2 . 19256 1 1377 . 1 1 123 123 GLY HA3 H 1 4.37957 0.01074 . . . . . . 123 GLY HA3 . 19256 1 1378 . 1 1 123 123 GLY C C 13 174.11839 0 . . . . . . 123 GLY C . 19256 1 1379 . 1 1 123 123 GLY CA C 13 45.57801 0.07789 . . . . . . 123 GLY CA . 19256 1 1380 . 1 1 123 123 GLY N N 15 111.61841 0 . . . . . . 123 GLY N . 19256 1 1381 . 1 1 124 124 SER H H 1 8.07738 0 . . . . . . 124 SER H . 19256 1 1382 . 1 1 124 124 SER HA H 1 4.60433 0.01077 . . . . . . 124 SER HA . 19256 1 1383 . 1 1 124 124 SER HB2 H 1 4.04484 0.00778 . . . . . . 124 SER HB2 . 19256 1 1384 . 1 1 124 124 SER HB3 H 1 4.04484 0.00778 . . . . . . 124 SER HB3 . 19256 1 1385 . 1 1 124 124 SER C C 13 172.90113 0 . . . . . . 124 SER C . 19256 1 1386 . 1 1 124 124 SER CA C 13 58.02495 0.02868 . . . . . . 124 SER CA . 19256 1 1387 . 1 1 124 124 SER CB C 13 65.41321 0 . . . . . . 124 SER CB . 19256 1 1388 . 1 1 124 124 SER N N 15 114.85956 0 . . . . . . 124 SER N . 19256 1 1389 . 1 1 125 125 LEU H H 1 8.24374 0 . . . . . . 125 LEU H . 19256 1 1390 . 1 1 125 125 LEU HA H 1 3.54989 0.01060 . . . . . . 125 LEU HA . 19256 1 1391 . 1 1 125 125 LEU HB2 H 1 0.93072 0.01087 . . . . . . 125 LEU HB2 . 19256 1 1392 . 1 1 125 125 LEU HB3 H 1 1.48706 0.00463 . . . . . . 125 LEU HB3 . 19256 1 1393 . 1 1 125 125 LEU HG H 1 0.73276 0.00391 . . . . . . 125 LEU HG . 19256 1 1394 . 1 1 125 125 LEU HD11 H 1 -0.00390 0.00560 . . . . . . 125 LEU HD1# . 19256 1 1395 . 1 1 125 125 LEU HD12 H 1 -0.00390 0.00560 . . . . . . 125 LEU HD1# . 19256 1 1396 . 1 1 125 125 LEU HD13 H 1 -0.00390 0.00560 . . . . . . 125 LEU HD1# . 19256 1 1397 . 1 1 125 125 LEU HD21 H 1 0.08020 0.00101 . . . . . . 125 LEU HD2# . 19256 1 1398 . 1 1 125 125 LEU HD22 H 1 0.08020 0.00101 . . . . . . 125 LEU HD2# . 19256 1 1399 . 1 1 125 125 LEU HD23 H 1 0.08020 0.00101 . . . . . . 125 LEU HD2# . 19256 1 1400 . 1 1 125 125 LEU C C 13 177.51353 0 . . . . . . 125 LEU C . 19256 1 1401 . 1 1 125 125 LEU CA C 13 55.26564 0.05845 . . . . . . 125 LEU CA . 19256 1 1402 . 1 1 125 125 LEU CB C 13 42.33344 0.03694 . . . . . . 125 LEU CB . 19256 1 1403 . 1 1 125 125 LEU CG C 13 26.66460 0.07776 . . . . . . 125 LEU CG . 19256 1 1404 . 1 1 125 125 LEU CD1 C 13 25.99291 0.02627 . . . . . . 125 LEU CD1 . 19256 1 1405 . 1 1 125 125 LEU CD2 C 13 22.23800 0.03626 . . . . . . 125 LEU CD2 . 19256 1 1406 . 1 1 125 125 LEU N N 15 123.79809 0 . . . . . . 125 LEU N . 19256 1 1407 . 1 1 126 126 ILE H H 1 9.08736 0 . . . . . . 126 ILE H . 19256 1 1408 . 1 1 126 126 ILE HA H 1 4.89135 0.00224 . . . . . . 126 ILE HA . 19256 1 1409 . 1 1 126 126 ILE HB H 1 1.95438 0.00444 . . . . . . 126 ILE HB . 19256 1 1410 . 1 1 126 126 ILE HG12 H 1 0.86710 0 . . . . . . 126 ILE HG12 . 19256 1 1411 . 1 1 126 126 ILE HG13 H 1 1.20011 0 . . . . . . 126 ILE HG13 . 19256 1 1412 . 1 1 126 126 ILE HG21 H 1 0.92405 0.00154 . . . . . . 126 ILE HG2# . 19256 1 1413 . 1 1 126 126 ILE HG22 H 1 0.92405 0.00154 . . . . . . 126 ILE HG2# . 19256 1 1414 . 1 1 126 126 ILE HG23 H 1 0.92405 0.00154 . . . . . . 126 ILE HG2# . 19256 1 1415 . 1 1 126 126 ILE HD11 H 1 0.55883 0.00559 . . . . . . 126 ILE HD1# . 19256 1 1416 . 1 1 126 126 ILE HD12 H 1 0.55883 0.00559 . . . . . . 126 ILE HD1# . 19256 1 1417 . 1 1 126 126 ILE HD13 H 1 0.55883 0.00559 . . . . . . 126 ILE HD1# . 19256 1 1418 . 1 1 126 126 ILE C C 13 175.63928 0 . . . . . . 126 ILE C . 19256 1 1419 . 1 1 126 126 ILE CA C 13 60.93462 0.04018 . . . . . . 126 ILE CA . 19256 1 1420 . 1 1 126 126 ILE CB C 13 40.10336 0.04502 . . . . . . 126 ILE CB . 19256 1 1421 . 1 1 126 126 ILE CG1 C 13 25.78623 0.04052 . . . . . . 126 ILE CG1 . 19256 1 1422 . 1 1 126 126 ILE CG2 C 13 19.14868 0.03800 . . . . . . 126 ILE CG2 . 19256 1 1423 . 1 1 126 126 ILE CD1 C 13 13.92725 0.05500 . . . . . . 126 ILE CD1 . 19256 1 1424 . 1 1 126 126 ILE N N 15 119.57559 0 . . . . . . 126 ILE N . 19256 1 1425 . 1 1 127 127 ALA H H 1 7.72680 0 . . . . . . 127 ALA H . 19256 1 1426 . 1 1 127 127 ALA HA H 1 5.63637 0.03527 . . . . . . 127 ALA HA . 19256 1 1427 . 1 1 127 127 ALA HB1 H 1 1.35715 0.00370 . . . . . . 127 ALA HB# . 19256 1 1428 . 1 1 127 127 ALA HB2 H 1 1.35715 0.00370 . . . . . . 127 ALA HB# . 19256 1 1429 . 1 1 127 127 ALA HB3 H 1 1.35715 0.00370 . . . . . . 127 ALA HB# . 19256 1 1430 . 1 1 127 127 ALA C C 13 174.76152 0 . . . . . . 127 ALA C . 19256 1 1431 . 1 1 127 127 ALA CA C 13 52.01952 0.05331 . . . . . . 127 ALA CA . 19256 1 1432 . 1 1 127 127 ALA CB C 13 21.36453 0.02993 . . . . . . 127 ALA CB . 19256 1 1433 . 1 1 127 127 ALA N N 15 120.08722 0 . . . . . . 127 ALA N . 19256 1 1434 . 1 1 128 128 VAL H H 1 8.55932 0 . . . . . . 128 VAL H . 19256 1 1435 . 1 1 128 128 VAL HA H 1 5.09489 0.00518 . . . . . . 128 VAL HA . 19256 1 1436 . 1 1 128 128 VAL HB H 1 1.99523 0.00367 . . . . . . 128 VAL HB . 19256 1 1437 . 1 1 128 128 VAL HG11 H 1 0.85781 0.01120 . . . . . . 128 VAL HG1# . 19256 1 1438 . 1 1 128 128 VAL HG12 H 1 0.85781 0.01120 . . . . . . 128 VAL HG1# . 19256 1 1439 . 1 1 128 128 VAL HG13 H 1 0.85781 0.01120 . . . . . . 128 VAL HG1# . 19256 1 1440 . 1 1 128 128 VAL HG21 H 1 0.94891 0.00169 . . . . . . 128 VAL HG2# . 19256 1 1441 . 1 1 128 128 VAL HG22 H 1 0.94891 0.00169 . . . . . . 128 VAL HG2# . 19256 1 1442 . 1 1 128 128 VAL HG23 H 1 0.94891 0.00169 . . . . . . 128 VAL HG2# . 19256 1 1443 . 1 1 128 128 VAL C C 13 176.07894 0 . . . . . . 128 VAL C . 19256 1 1444 . 1 1 128 128 VAL CA C 13 62.46813 0.08691 . . . . . . 128 VAL CA . 19256 1 1445 . 1 1 128 128 VAL CB C 13 35.29170 0.11266 . . . . . . 128 VAL CB . 19256 1 1446 . 1 1 128 128 VAL CG1 C 13 21.01807 0.02319 . . . . . . 128 VAL CG1 . 19256 1 1447 . 1 1 128 128 VAL CG2 C 13 22.18856 0.02185 . . . . . . 128 VAL CG2 . 19256 1 1448 . 1 1 128 128 VAL N N 15 119.05044 0 . . . . . . 128 VAL N . 19256 1 1449 . 1 1 129 129 LEU H H 1 9.40559 0 . . . . . . 129 LEU H . 19256 1 1450 . 1 1 129 129 LEU HA H 1 5.46469 0.00980 . . . . . . 129 LEU HA . 19256 1 1451 . 1 1 129 129 LEU HB2 H 1 1.90120 0.00668 . . . . . . 129 LEU HB2 . 19256 1 1452 . 1 1 129 129 LEU HB3 H 1 2.28479 0.00787 . . . . . . 129 LEU HB3 . 19256 1 1453 . 1 1 129 129 LEU HG H 1 1.88019 0.00290 . . . . . . 129 LEU HG . 19256 1 1454 . 1 1 129 129 LEU HD11 H 1 0.89995 4.33619e-04 . . . . . . 129 LEU HD1# . 19256 1 1455 . 1 1 129 129 LEU HD12 H 1 0.89995 4.33619e-04 . . . . . . 129 LEU HD1# . 19256 1 1456 . 1 1 129 129 LEU HD13 H 1 0.89995 4.33619e-04 . . . . . . 129 LEU HD1# . 19256 1 1457 . 1 1 129 129 LEU HD21 H 1 1.03953 0.00538 . . . . . . 129 LEU HD2# . 19256 1 1458 . 1 1 129 129 LEU HD22 H 1 1.03953 0.00538 . . . . . . 129 LEU HD2# . 19256 1 1459 . 1 1 129 129 LEU HD23 H 1 1.03953 0.00538 . . . . . . 129 LEU HD2# . 19256 1 1460 . 1 1 129 129 LEU C C 13 174.47274 0 . . . . . . 129 LEU C . 19256 1 1461 . 1 1 129 129 LEU CA C 13 53.40581 0.05210 . . . . . . 129 LEU CA . 19256 1 1462 . 1 1 129 129 LEU CB C 13 44.75558 0.05598 . . . . . . 129 LEU CB . 19256 1 1463 . 1 1 129 129 LEU CG C 13 28.12500 0.04528 . . . . . . 129 LEU CG . 19256 1 1464 . 1 1 129 129 LEU CD1 C 13 26.97196 0.03330 . . . . . . 129 LEU CD1 . 19256 1 1465 . 1 1 129 129 LEU CD2 C 13 24.65971 0.03977 . . . . . . 129 LEU CD2 . 19256 1 1466 . 1 1 129 129 LEU N N 15 128.43886 0 . . . . . . 129 LEU N . 19256 1 1467 . 1 1 130 130 ILE H H 1 9.08196 0 . . . . . . 130 ILE H . 19256 1 1468 . 1 1 130 130 ILE HA H 1 4.65344 0.00764 . . . . . . 130 ILE HA . 19256 1 1469 . 1 1 130 130 ILE HB H 1 2.00237 0.01004 . . . . . . 130 ILE HB . 19256 1 1470 . 1 1 130 130 ILE HG12 H 1 1.08582 0.00113 . . . . . . 130 ILE HG12 . 19256 1 1471 . 1 1 130 130 ILE HG13 H 1 1.62354 0.00622 . . . . . . 130 ILE HG13 . 19256 1 1472 . 1 1 130 130 ILE HG21 H 1 0.82380 0.00301 . . . . . . 130 ILE HG2# . 19256 1 1473 . 1 1 130 130 ILE HG22 H 1 0.82380 0.00301 . . . . . . 130 ILE HG2# . 19256 1 1474 . 1 1 130 130 ILE HG23 H 1 0.82380 0.00301 . . . . . . 130 ILE HG2# . 19256 1 1475 . 1 1 130 130 ILE HD11 H 1 0.80473 6.51281e-04 . . . . . . 130 ILE HD1# . 19256 1 1476 . 1 1 130 130 ILE HD12 H 1 0.80473 6.51281e-04 . . . . . . 130 ILE HD1# . 19256 1 1477 . 1 1 130 130 ILE HD13 H 1 0.80473 6.51281e-04 . . . . . . 130 ILE HD1# . 19256 1 1478 . 1 1 130 130 ILE C C 13 173.97550 0 . . . . . . 130 ILE C . 19256 1 1479 . 1 1 130 130 ILE CA C 13 61.63243 0.05311 . . . . . . 130 ILE CA . 19256 1 1480 . 1 1 130 130 ILE CB C 13 38.96884 0.07134 . . . . . . 130 ILE CB . 19256 1 1481 . 1 1 130 130 ILE CG1 C 13 27.61708 0.03080 . . . . . . 130 ILE CG1 . 19256 1 1482 . 1 1 130 130 ILE CG2 C 13 17.39234 0.03840 . . . . . . 130 ILE CG2 . 19256 1 1483 . 1 1 130 130 ILE CD1 C 13 13.01440 0.04347 . . . . . . 130 ILE CD1 . 19256 1 1484 . 1 1 130 130 ILE N N 15 121.54755 0 . . . . . . 130 ILE N . 19256 1 1485 . 1 1 131 131 LEU H H 1 9.33825 0 . . . . . . 131 LEU H . 19256 1 1486 . 1 1 131 131 LEU HA H 1 5.24021 0.00668 . . . . . . 131 LEU HA . 19256 1 1487 . 1 1 131 131 LEU HB2 H 1 0.86884 0 . . . . . . 131 LEU HB2 . 19256 1 1488 . 1 1 131 131 LEU HB3 H 1 2.23665 0 . . . . . . 131 LEU HB3 . 19256 1 1489 . 1 1 131 131 LEU HG H 1 1.17850 0.00408 . . . . . . 131 LEU HG . 19256 1 1490 . 1 1 131 131 LEU HD11 H 1 -0.35257 0.00317 . . . . . . 131 LEU HD1# . 19256 1 1491 . 1 1 131 131 LEU HD12 H 1 -0.35257 0.00317 . . . . . . 131 LEU HD1# . 19256 1 1492 . 1 1 131 131 LEU HD13 H 1 -0.35257 0.00317 . . . . . . 131 LEU HD1# . 19256 1 1493 . 1 1 131 131 LEU HD21 H 1 0.53568 0.00251 . . . . . . 131 LEU HD2# . 19256 1 1494 . 1 1 131 131 LEU HD22 H 1 0.53568 0.00251 . . . . . . 131 LEU HD2# . 19256 1 1495 . 1 1 131 131 LEU HD23 H 1 0.53568 0.00251 . . . . . . 131 LEU HD2# . 19256 1 1496 . 1 1 131 131 LEU C C 13 174.60268 0 . . . . . . 131 LEU C . 19256 1 1497 . 1 1 131 131 LEU CA C 13 54.63392 0.10226 . . . . . . 131 LEU CA . 19256 1 1498 . 1 1 131 131 LEU CB C 13 43.65768 0.11899 . . . . . . 131 LEU CB . 19256 1 1499 . 1 1 131 131 LEU CG C 13 27.21597 0.06594 . . . . . . 131 LEU CG . 19256 1 1500 . 1 1 131 131 LEU CD1 C 13 26.19512 0.01675 . . . . . . 131 LEU CD1 . 19256 1 1501 . 1 1 131 131 LEU CD2 C 13 24.28212 0.03914 . . . . . . 131 LEU CD2 . 19256 1 1502 . 1 1 131 131 LEU N N 15 134.40412 0 . . . . . . 131 LEU N . 19256 1 1503 . 1 1 132 132 ARG H H 1 9.10423 0 . . . . . . 132 ARG H . 19256 1 1504 . 1 1 132 132 ARG HA H 1 5.43487 0.01023 . . . . . . 132 ARG HA . 19256 1 1505 . 1 1 132 132 ARG HB2 H 1 1.46116 6.86653e-04 . . . . . . 132 ARG HB2 . 19256 1 1506 . 1 1 132 132 ARG HB3 H 1 2.16982 3.50379e-04 . . . . . . 132 ARG HB3 . 19256 1 1507 . 1 1 132 132 ARG HG2 H 1 1.33853 0 . . . . . . 132 ARG HG2 . 19256 1 1508 . 1 1 132 132 ARG HD2 H 1 2.78828 0.01029 . . . . . . 132 ARG HD2 . 19256 1 1509 . 1 1 132 132 ARG HD3 H 1 3.16597 0.01019 . . . . . . 132 ARG HD3 . 19256 1 1510 . 1 1 132 132 ARG HE H 1 8.75576 0 . . . . . . 132 ARG HE . 19256 1 1511 . 1 1 132 132 ARG C C 13 173.85741 0 . . . . . . 132 ARG C . 19256 1 1512 . 1 1 132 132 ARG CA C 13 54.53294 0.03708 . . . . . . 132 ARG CA . 19256 1 1513 . 1 1 132 132 ARG CB C 13 32.51337 0.05085 . . . . . . 132 ARG CB . 19256 1 1514 . 1 1 132 132 ARG CG C 13 26.41659 0.03703 . . . . . . 132 ARG CG . 19256 1 1515 . 1 1 132 132 ARG CD C 13 44.60010 0.06902 . . . . . . 132 ARG CD . 19256 1 1516 . 1 1 132 132 ARG N N 15 130.08477 0 . . . . . . 132 ARG N . 19256 1 1517 . 1 1 132 132 ARG NE N 15 86.60875 0 . . . . . . 132 ARG NE . 19256 1 1518 . 1 1 133 133 GLN H H 1 9.43027 0 . . . . . . 133 GLN H . 19256 1 1519 . 1 1 133 133 GLN HA H 1 5.37084 0.00231 . . . . . . 133 GLN HA . 19256 1 1520 . 1 1 133 133 GLN HE21 H 1 5.08743 0 . . . . . . 133 GLN HE21 . 19256 1 1521 . 1 1 133 133 GLN HE22 H 1 5.08472 0 . . . . . . 133 GLN HE22 . 19256 1 1522 . 1 1 133 133 GLN C C 13 173.29313 0 . . . . . . 133 GLN C . 19256 1 1523 . 1 1 133 133 GLN CA C 13 54.37137 0.05346 . . . . . . 133 GLN CA . 19256 1 1524 . 1 1 133 133 GLN CB C 13 29.93201 0 . . . . . . 133 GLN CB . 19256 1 1525 . 1 1 133 133 GLN N N 15 132.71632 0 . . . . . . 133 GLN N . 19256 1 1526 . 1 1 133 133 GLN NE2 N 15 108.57003 0 . . . . . . 133 GLN NE2 . 19256 1 1527 . 1 1 134 134 THR H H 1 8.77427 0 . . . . . . 134 THR H . 19256 1 1528 . 1 1 134 134 THR HA H 1 4.79042 0.01646 . . . . . . 134 THR HA . 19256 1 1529 . 1 1 134 134 THR HB H 1 4.65037 0.00103 . . . . . . 134 THR HB . 19256 1 1530 . 1 1 134 134 THR HG21 H 1 1.19944 0 . . . . . . 134 THR HG2# . 19256 1 1531 . 1 1 134 134 THR HG22 H 1 1.19944 0 . . . . . . 134 THR HG2# . 19256 1 1532 . 1 1 134 134 THR HG23 H 1 1.19944 0 . . . . . . 134 THR HG2# . 19256 1 1533 . 1 1 134 134 THR C C 13 174.91703 0 . . . . . . 134 THR C . 19256 1 1534 . 1 1 134 134 THR CA C 13 59.93187 0.04391 . . . . . . 134 THR CA . 19256 1 1535 . 1 1 134 134 THR CB C 13 72.39751 0.01868 . . . . . . 134 THR CB . 19256 1 1536 . 1 1 134 134 THR N N 15 117.42023 0 . . . . . . 134 THR N . 19256 1 1537 . 1 1 135 135 ASN H H 1 9.82361 0 . . . . . . 135 ASN H . 19256 1 1538 . 1 1 135 135 ASN HA H 1 5.36906 0.00174 . . . . . . 135 ASN HA . 19256 1 1539 . 1 1 135 135 ASN HD21 H 1 10.76085 0 . . . . . . 135 ASN HD21 . 19256 1 1540 . 1 1 135 135 ASN HD22 H 1 10.75923 0 . . . . . . 135 ASN HD22 . 19256 1 1541 . 1 1 135 135 ASN C C 13 175.90008 0 . . . . . . 135 ASN C . 19256 1 1542 . 1 1 135 135 ASN CA C 13 54.14702 0.12751 . . . . . . 135 ASN CA . 19256 1 1543 . 1 1 135 135 ASN CB C 13 41.65165 0 . . . . . . 135 ASN CB . 19256 1 1544 . 1 1 135 135 ASN N N 15 117.43386 0 . . . . . . 135 ASN N . 19256 1 1545 . 1 1 135 135 ASN ND2 N 15 120.45072 0 . . . . . . 135 ASN ND2 . 19256 1 1546 . 1 1 136 136 ASN H H 1 8.15237 0 . . . . . . 136 ASN H . 19256 1 1547 . 1 1 136 136 ASN HD21 H 1 5.07075 0 . . . . . . 136 ASN HD21 . 19256 1 1548 . 1 1 136 136 ASN HD22 H 1 5.07244 0 . . . . . . 136 ASN HD22 . 19256 1 1549 . 1 1 136 136 ASN C C 13 175.43956 0 . . . . . . 136 ASN C . 19256 1 1550 . 1 1 136 136 ASN CA C 13 51.79514 0.07835 . . . . . . 136 ASN CA . 19256 1 1551 . 1 1 136 136 ASN N N 15 116.80520 0 . . . . . . 136 ASN N . 19256 1 1552 . 1 1 136 136 ASN ND2 N 15 112.77808 0 . . . . . . 136 ASN ND2 . 19256 1 1553 . 1 1 137 137 TYR H H 1 9.13958 0 . . . . . . 137 TYR H . 19256 1 1554 . 1 1 137 137 TYR HA H 1 4.71902 0.01198 . . . . . . 137 TYR HA . 19256 1 1555 . 1 1 137 137 TYR HB2 H 1 2.31190 0.01632 . . . . . . 137 TYR HB2 . 19256 1 1556 . 1 1 137 137 TYR HB3 H 1 3.09339 0.00979 . . . . . . 137 TYR HB3 . 19256 1 1557 . 1 1 137 137 TYR C C 13 174.07000 0 . . . . . . 137 TYR C . 19256 1 1558 . 1 1 137 137 TYR CA C 13 58.82487 0.03910 . . . . . . 137 TYR CA . 19256 1 1559 . 1 1 137 137 TYR CB C 13 45.26585 0.06348 . . . . . . 137 TYR CB . 19256 1 1560 . 1 1 137 137 TYR N N 15 123.38993 0 . . . . . . 137 TYR N . 19256 1 1561 . 1 1 138 138 ASN H H 1 9.71219 0 . . . . . . 138 ASN H . 19256 1 1562 . 1 1 138 138 ASN HD21 H 1 10.92387 0 . . . . . . 138 ASN HD21 . 19256 1 1563 . 1 1 138 138 ASN HD22 H 1 10.91826 0 . . . . . . 138 ASN HD22 . 19256 1 1564 . 1 1 138 138 ASN C C 13 175.64916 0 . . . . . . 138 ASN C . 19256 1 1565 . 1 1 138 138 ASN CA C 13 51.91473 0.06762 . . . . . . 138 ASN CA . 19256 1 1566 . 1 1 138 138 ASN N N 15 122.16450 0 . . . . . . 138 ASN N . 19256 1 1567 . 1 1 138 138 ASN ND2 N 15 121.36364 0 . . . . . . 138 ASN ND2 . 19256 1 1568 . 1 1 139 139 SER H H 1 7.79207 0 . . . . . . 139 SER H . 19256 1 1569 . 1 1 139 139 SER HA H 1 4.58720 0 . . . . . . 139 SER HA . 19256 1 1570 . 1 1 139 139 SER HB2 H 1 3.88041 0 . . . . . . 139 SER HB2 . 19256 1 1571 . 1 1 139 139 SER HB3 H 1 3.99633 0.00558 . . . . . . 139 SER HB3 . 19256 1 1572 . 1 1 139 139 SER C C 13 174.46003 0 . . . . . . 139 SER C . 19256 1 1573 . 1 1 139 139 SER CA C 13 57.65873 0.05898 . . . . . . 139 SER CA . 19256 1 1574 . 1 1 139 139 SER CB C 13 63.52481 0 . . . . . . 139 SER CB . 19256 1 1575 . 1 1 139 139 SER N N 15 111.81751 0 . . . . . . 139 SER N . 19256 1 1576 . 1 1 140 140 ASP H H 1 7.71743 0 . . . . . . 140 ASP H . 19256 1 1577 . 1 1 140 140 ASP HA H 1 3.49133 8.69281e-04 . . . . . . 140 ASP HA . 19256 1 1578 . 1 1 140 140 ASP HB2 H 1 2.33879 1.44274e-04 . . . . . . 140 ASP HB2 . 19256 1 1579 . 1 1 140 140 ASP HB3 H 1 1.76063 0.01168 . . . . . . 140 ASP HB3 . 19256 1 1580 . 1 1 140 140 ASP C C 13 175.16508 0 . . . . . . 140 ASP C . 19256 1 1581 . 1 1 140 140 ASP CA C 13 55.88121 0.03745 . . . . . . 140 ASP CA . 19256 1 1582 . 1 1 140 140 ASP N N 15 124.06918 0 . . . . . . 140 ASP N . 19256 1 1583 . 1 1 141 141 ASP H H 1 6.80132 0 . . . . . . 141 ASP H . 19256 1 1584 . 1 1 141 141 ASP HA H 1 4.77777 0.00387 . . . . . . 141 ASP HA . 19256 1 1585 . 1 1 141 141 ASP HB2 H 1 2.28530 0 . . . . . . 141 ASP HB2 . 19256 1 1586 . 1 1 141 141 ASP HB3 H 1 2.66838 0 . . . . . . 141 ASP HB3 . 19256 1 1587 . 1 1 141 141 ASP C C 13 175.34415 0 . . . . . . 141 ASP C . 19256 1 1588 . 1 1 141 141 ASP CA C 13 53.22143 0.07073 . . . . . . 141 ASP CA . 19256 1 1589 . 1 1 141 141 ASP N N 15 121.24972 0 . . . . . . 141 ASP N . 19256 1 1590 . 1 1 142 142 PHE H H 1 9.00038 0 . . . . . . 142 PHE H . 19256 1 1591 . 1 1 142 142 PHE HA H 1 5.44604 0.00986 . . . . . . 142 PHE HA . 19256 1 1592 . 1 1 142 142 PHE HB2 H 1 2.69010 0.00434 . . . . . . 142 PHE HB2 . 19256 1 1593 . 1 1 142 142 PHE HB3 H 1 3.07567 0 . . . . . . 142 PHE HB3 . 19256 1 1594 . 1 1 142 142 PHE C C 13 175.31082 0 . . . . . . 142 PHE C . 19256 1 1595 . 1 1 142 142 PHE CA C 13 54.39324 0.03618 . . . . . . 142 PHE CA . 19256 1 1596 . 1 1 142 142 PHE N N 15 123.13730 0 . . . . . . 142 PHE N . 19256 1 1597 . 1 1 143 143 GLN H H 1 8.80067 0 . . . . . . 143 GLN H . 19256 1 1598 . 1 1 143 143 GLN HA H 1 5.24911 0.00629 . . . . . . 143 GLN HA . 19256 1 1599 . 1 1 143 143 GLN HB2 H 1 1.58364 0.00388 . . . . . . 143 GLN HB2 . 19256 1 1600 . 1 1 143 143 GLN HB3 H 1 1.97773 0.00425 . . . . . . 143 GLN HB3 . 19256 1 1601 . 1 1 143 143 GLN HG2 H 1 2.08536 0.00428 . . . . . . 143 GLN HG2 . 19256 1 1602 . 1 1 143 143 GLN HG3 H 1 2.55633 0.00431 . . . . . . 143 GLN HG3 . 19256 1 1603 . 1 1 143 143 GLN HE21 H 1 6.60146 0 . . . . . . 143 GLN HE21 . 19256 1 1604 . 1 1 143 143 GLN HE22 H 1 7.77842 0 . . . . . . 143 GLN HE22 . 19256 1 1605 . 1 1 143 143 GLN C C 13 174.86725 0 . . . . . . 143 GLN C . 19256 1 1606 . 1 1 143 143 GLN CA C 13 54.79494 0.05076 . . . . . . 143 GLN CA . 19256 1 1607 . 1 1 143 143 GLN CB C 13 31.13227 0.04268 . . . . . . 143 GLN CB . 19256 1 1608 . 1 1 143 143 GLN CG C 13 34.37507 0.05450 . . . . . . 143 GLN CG . 19256 1 1609 . 1 1 143 143 GLN CD C 13 180.31146 0.01582 . . . . . . 143 GLN CD . 19256 1 1610 . 1 1 143 143 GLN N N 15 117.75447 0 . . . . . . 143 GLN N . 19256 1 1611 . 1 1 143 143 GLN NE2 N 15 112.12316 0 . . . . . . 143 GLN NE2 . 19256 1 1612 . 1 1 144 144 PHE H H 1 10.00616 0 . . . . . . 144 PHE H . 19256 1 1613 . 1 1 144 144 PHE HA H 1 4.37456 0.00379 . . . . . . 144 PHE HA . 19256 1 1614 . 1 1 144 144 PHE HB2 H 1 2.08252 0.00812 . . . . . . 144 PHE HB2 . 19256 1 1615 . 1 1 144 144 PHE HB3 H 1 3.46769 0 . . . . . . 144 PHE HB3 . 19256 1 1616 . 1 1 144 144 PHE C C 13 172.41992 0 . . . . . . 144 PHE C . 19256 1 1617 . 1 1 144 144 PHE CA C 13 56.54829 0.03414 . . . . . . 144 PHE CA . 19256 1 1618 . 1 1 144 144 PHE CB C 13 39.63625 0.02021 . . . . . . 144 PHE CB . 19256 1 1619 . 1 1 144 144 PHE N N 15 127.48845 0 . . . . . . 144 PHE N . 19256 1 1620 . 1 1 145 145 VAL H H 1 8.81021 0 . . . . . . 145 VAL H . 19256 1 1621 . 1 1 145 145 VAL HA H 1 3.89164 0.00507 . . . . . . 145 VAL HA . 19256 1 1622 . 1 1 145 145 VAL HB H 1 1.87241 0.01771 . . . . . . 145 VAL HB . 19256 1 1623 . 1 1 145 145 VAL HG11 H 1 0.74323 0.00513 . . . . . . 145 VAL HG1# . 19256 1 1624 . 1 1 145 145 VAL HG12 H 1 0.74323 0.00513 . . . . . . 145 VAL HG1# . 19256 1 1625 . 1 1 145 145 VAL HG13 H 1 0.74323 0.00513 . . . . . . 145 VAL HG1# . 19256 1 1626 . 1 1 145 145 VAL HG21 H 1 0.74323 0.00513 . . . . . . 145 VAL HG2# . 19256 1 1627 . 1 1 145 145 VAL HG22 H 1 0.74323 0.00513 . . . . . . 145 VAL HG2# . 19256 1 1628 . 1 1 145 145 VAL HG23 H 1 0.74323 0.00513 . . . . . . 145 VAL HG2# . 19256 1 1629 . 1 1 145 145 VAL C C 13 173.19930 0 . . . . . . 145 VAL C . 19256 1 1630 . 1 1 145 145 VAL CA C 13 63.19072 0.08592 . . . . . . 145 VAL CA . 19256 1 1631 . 1 1 145 145 VAL CB C 13 32.24140 0.00140 . . . . . . 145 VAL CB . 19256 1 1632 . 1 1 145 145 VAL CG1 C 13 21.12105 0.00865 . . . . . . 145 VAL CG1 . 19256 1 1633 . 1 1 145 145 VAL CG2 C 13 21.13429 0.02119 . . . . . . 145 VAL CG2 . 19256 1 1634 . 1 1 145 145 VAL N N 15 125.06497 0 . . . . . . 145 VAL N . 19256 1 1635 . 1 1 146 146 TRP H H 1 8.75846 0 . . . . . . 146 TRP H . 19256 1 1636 . 1 1 146 146 TRP HA H 1 5.21273 0.00555 . . . . . . 146 TRP HA . 19256 1 1637 . 1 1 146 146 TRP HB2 H 1 2.95803 0 . . . . . . 146 TRP HB2 . 19256 1 1638 . 1 1 146 146 TRP HB3 H 1 3.45055 0 . . . . . . 146 TRP HB3 . 19256 1 1639 . 1 1 146 146 TRP HD1 H 1 7.00361 0 . . . . . . 146 TRP HD1 . 19256 1 1640 . 1 1 146 146 TRP HE1 H 1 7.09495 0 . . . . . . 146 TRP HE1 . 19256 1 1641 . 1 1 146 146 TRP HE3 H 1 7.23038 0 . . . . . . 146 TRP HE3 . 19256 1 1642 . 1 1 146 146 TRP HZ2 H 1 6.82449 0 . . . . . . 146 TRP HZ2 . 19256 1 1643 . 1 1 146 146 TRP HZ3 H 1 6.61817 0 . . . . . . 146 TRP HZ3 . 19256 1 1644 . 1 1 146 146 TRP HH2 H 1 6.54036 0 . . . . . . 146 TRP HH2 . 19256 1 1645 . 1 1 146 146 TRP C C 13 174.72695 0 . . . . . . 146 TRP C . 19256 1 1646 . 1 1 146 146 TRP CA C 13 54.10253 0.04002 . . . . . . 146 TRP CA . 19256 1 1647 . 1 1 146 146 TRP CB C 13 30.11278 0.03659 . . . . . . 146 TRP CB . 19256 1 1648 . 1 1 146 146 TRP CD1 C 13 129.39492 0 . . . . . . 146 TRP CD1 . 19256 1 1649 . 1 1 146 146 TRP CE3 C 13 120.46673 0 . . . . . . 146 TRP CE3 . 19256 1 1650 . 1 1 146 146 TRP CZ2 C 13 113.27683 0 . . . . . . 146 TRP CZ2 . 19256 1 1651 . 1 1 146 146 TRP CZ3 C 13 121.99844 0 . . . . . . 146 TRP CZ3 . 19256 1 1652 . 1 1 146 146 TRP CH2 C 13 123.06242 0 . . . . . . 146 TRP CH2 . 19256 1 1653 . 1 1 146 146 TRP N N 15 126.68709 0 . . . . . . 146 TRP N . 19256 1 1654 . 1 1 146 146 TRP NE1 N 15 122.48191 0 . . . . . . 146 TRP NE1 . 19256 1 1655 . 1 1 147 147 ASN H H 1 9.01709 0 . . . . . . 147 ASN H . 19256 1 1656 . 1 1 147 147 ASN HA H 1 4.99617 0 . . . . . . 147 ASN HA . 19256 1 1657 . 1 1 147 147 ASN HB2 H 1 3.54201 0.01078 . . . . . . 147 ASN HB2 . 19256 1 1658 . 1 1 147 147 ASN HB3 H 1 3.54201 0.01078 . . . . . . 147 ASN HB3 . 19256 1 1659 . 1 1 147 147 ASN HD21 H 1 6.30261 0 . . . . . . 147 ASN HD21 . 19256 1 1660 . 1 1 147 147 ASN HD22 H 1 6.67441 0 . . . . . . 147 ASN HD22 . 19256 1 1661 . 1 1 147 147 ASN C C 13 172.96993 0 . . . . . . 147 ASN C . 19256 1 1662 . 1 1 147 147 ASN CA C 13 53.14494 0.04277 . . . . . . 147 ASN CA . 19256 1 1663 . 1 1 147 147 ASN CB C 13 39.97641 0 . . . . . . 147 ASN CB . 19256 1 1664 . 1 1 147 147 ASN CG C 13 175.24614 0.00929 . . . . . . 147 ASN CG . 19256 1 1665 . 1 1 147 147 ASN N N 15 124.96259 0 . . . . . . 147 ASN N . 19256 1 1666 . 1 1 147 147 ASN ND2 N 15 110.09082 0 . . . . . . 147 ASN ND2 . 19256 1 1667 . 1 1 148 148 ILE H H 1 9.24810 0 . . . . . . 148 ILE H . 19256 1 1668 . 1 1 148 148 ILE HA H 1 4.76332 0.00192 . . . . . . 148 ILE HA . 19256 1 1669 . 1 1 148 148 ILE HB H 1 2.14718 0.00397 . . . . . . 148 ILE HB . 19256 1 1670 . 1 1 148 148 ILE HG12 H 1 1.11763 0.01026 . . . . . . 148 ILE HG12 . 19256 1 1671 . 1 1 148 148 ILE HG13 H 1 1.67680 0.00212 . . . . . . 148 ILE HG13 . 19256 1 1672 . 1 1 148 148 ILE HG21 H 1 0.71142 6.04019e-04 . . . . . . 148 ILE HG2# . 19256 1 1673 . 1 1 148 148 ILE HG22 H 1 0.71142 6.04019e-04 . . . . . . 148 ILE HG2# . 19256 1 1674 . 1 1 148 148 ILE HG23 H 1 0.71142 6.04019e-04 . . . . . . 148 ILE HG2# . 19256 1 1675 . 1 1 148 148 ILE HD11 H 1 0.71918 0.00337 . . . . . . 148 ILE HD1# . 19256 1 1676 . 1 1 148 148 ILE HD12 H 1 0.71918 0.00337 . . . . . . 148 ILE HD1# . 19256 1 1677 . 1 1 148 148 ILE HD13 H 1 0.71918 0.00337 . . . . . . 148 ILE HD1# . 19256 1 1678 . 1 1 148 148 ILE C C 13 173.70809 0 . . . . . . 148 ILE C . 19256 1 1679 . 1 1 148 148 ILE CA C 13 58.96674 0.06449 . . . . . . 148 ILE CA . 19256 1 1680 . 1 1 148 148 ILE CB C 13 35.87450 0.05662 . . . . . . 148 ILE CB . 19256 1 1681 . 1 1 148 148 ILE CG1 C 13 27.13016 0.02775 . . . . . . 148 ILE CG1 . 19256 1 1682 . 1 1 148 148 ILE CG2 C 13 18.67844 0.06412 . . . . . . 148 ILE CG2 . 19256 1 1683 . 1 1 148 148 ILE CD1 C 13 11.15505 0.02737 . . . . . . 148 ILE CD1 . 19256 1 1684 . 1 1 148 148 ILE N N 15 124.40200 0 . . . . . . 148 ILE N . 19256 1 1685 . 1 1 149 149 TYR H H 1 9.32766 0 . . . . . . 149 TYR H . 19256 1 1686 . 1 1 149 149 TYR HA H 1 5.04875 0.01066 . . . . . . 149 TYR HA . 19256 1 1687 . 1 1 149 149 TYR HB2 H 1 1.89196 0.00544 . . . . . . 149 TYR HB2 . 19256 1 1688 . 1 1 149 149 TYR HB3 H 1 2.23272 0.01075 . . . . . . 149 TYR HB3 . 19256 1 1689 . 1 1 149 149 TYR C C 13 175.42630 0 . . . . . . 149 TYR C . 19256 1 1690 . 1 1 149 149 TYR CA C 13 56.39390 0.03301 . . . . . . 149 TYR CA . 19256 1 1691 . 1 1 149 149 TYR CB C 13 42.34446 0.04864 . . . . . . 149 TYR CB . 19256 1 1692 . 1 1 149 149 TYR N N 15 127.26039 0 . . . . . . 149 TYR N . 19256 1 1693 . 1 1 150 150 ALA H H 1 8.56845 0 . . . . . . 150 ALA H . 19256 1 1694 . 1 1 150 150 ALA HA H 1 4.41817 0.00835 . . . . . . 150 ALA HA . 19256 1 1695 . 1 1 150 150 ALA HB1 H 1 1.46627 0.00496 . . . . . . 150 ALA HB# . 19256 1 1696 . 1 1 150 150 ALA HB2 H 1 1.46627 0.00496 . . . . . . 150 ALA HB# . 19256 1 1697 . 1 1 150 150 ALA HB3 H 1 1.46627 0.00496 . . . . . . 150 ALA HB# . 19256 1 1698 . 1 1 150 150 ALA C C 13 179.28888 0 . . . . . . 150 ALA C . 19256 1 1699 . 1 1 150 150 ALA CA C 13 51.60767 0.08667 . . . . . . 150 ALA CA . 19256 1 1700 . 1 1 150 150 ALA CB C 13 21.10538 0.01688 . . . . . . 150 ALA CB . 19256 1 1701 . 1 1 150 150 ALA N N 15 122.15602 0 . . . . . . 150 ALA N . 19256 1 1702 . 1 1 151 151 ASN H H 1 9.13716 0 . . . . . . 151 ASN H . 19256 1 1703 . 1 1 151 151 ASN HA H 1 5.15989 0.00857 . . . . . . 151 ASN HA . 19256 1 1704 . 1 1 151 151 ASN HB2 H 1 2.50048 0.00495 . . . . . . 151 ASN HB2 . 19256 1 1705 . 1 1 151 151 ASN HB3 H 1 2.89960 0.00786 . . . . . . 151 ASN HB3 . 19256 1 1706 . 1 1 151 151 ASN HD21 H 1 6.55752 0 . . . . . . 151 ASN HD21 . 19256 1 1707 . 1 1 151 151 ASN HD22 H 1 7.41353 0 . . . . . . 151 ASN HD22 . 19256 1 1708 . 1 1 151 151 ASN C C 13 174.82496 0 . . . . . . 151 ASN C . 19256 1 1709 . 1 1 151 151 ASN CA C 13 53.18813 0.05391 . . . . . . 151 ASN CA . 19256 1 1710 . 1 1 151 151 ASN CB C 13 39.58044 0.01357 . . . . . . 151 ASN CB . 19256 1 1711 . 1 1 151 151 ASN CG C 13 175.48133 0.02516 . . . . . . 151 ASN CG . 19256 1 1712 . 1 1 151 151 ASN N N 15 120.02823 0 . . . . . . 151 ASN N . 19256 1 1713 . 1 1 151 151 ASN ND2 N 15 109.15327 0 . . . . . . 151 ASN ND2 . 19256 1 1714 . 1 1 152 152 ASN H H 1 7.40213 0 . . . . . . 152 ASN H . 19256 1 1715 . 1 1 152 152 ASN HA H 1 4.89222 0.00874 . . . . . . 152 ASN HA . 19256 1 1716 . 1 1 152 152 ASN HB2 H 1 2.70632 0.00313 . . . . . . 152 ASN HB2 . 19256 1 1717 . 1 1 152 152 ASN HB3 H 1 2.90800 0.00840 . . . . . . 152 ASN HB3 . 19256 1 1718 . 1 1 152 152 ASN HD21 H 1 7.17471 0 . . . . . . 152 ASN HD21 . 19256 1 1719 . 1 1 152 152 ASN HD22 H 1 7.24209 0 . . . . . . 152 ASN HD22 . 19256 1 1720 . 1 1 152 152 ASN C C 13 171.05368 0 . . . . . . 152 ASN C . 19256 1 1721 . 1 1 152 152 ASN CA C 13 52.28114 0.06275 . . . . . . 152 ASN CA . 19256 1 1722 . 1 1 152 152 ASN CB C 13 41.97683 0.01236 . . . . . . 152 ASN CB . 19256 1 1723 . 1 1 152 152 ASN CG C 13 176.41501 0.02661 . . . . . . 152 ASN CG . 19256 1 1724 . 1 1 152 152 ASN N N 15 110.77172 0 . . . . . . 152 ASN N . 19256 1 1725 . 1 1 152 152 ASN ND2 N 15 114.99762 0 . . . . . . 152 ASN ND2 . 19256 1 1726 . 1 1 153 153 ASP H H 1 8.47985 0 . . . . . . 153 ASP H . 19256 1 1727 . 1 1 153 153 ASP HA H 1 5.15237 0.01023 . . . . . . 153 ASP HA . 19256 1 1728 . 1 1 153 153 ASP HB2 H 1 2.56516 0.00921 . . . . . . 153 ASP HB2 . 19256 1 1729 . 1 1 153 153 ASP HB3 H 1 2.63307 0.00480 . . . . . . 153 ASP HB3 . 19256 1 1730 . 1 1 153 153 ASP C C 13 177.81495 0 . . . . . . 153 ASP C . 19256 1 1731 . 1 1 153 153 ASP CA C 13 53.90697 0.05072 . . . . . . 153 ASP CA . 19256 1 1732 . 1 1 153 153 ASP CB C 13 42.23240 0.00745 . . . . . . 153 ASP CB . 19256 1 1733 . 1 1 153 153 ASP N N 15 117.10032 0 . . . . . . 153 ASP N . 19256 1 1734 . 1 1 154 154 VAL H H 1 8.84166 0 . . . . . . 154 VAL H . 19256 1 1735 . 1 1 154 154 VAL HA H 1 4.49332 0.00793 . . . . . . 154 VAL HA . 19256 1 1736 . 1 1 154 154 VAL HB H 1 1.79628 0.00528 . . . . . . 154 VAL HB . 19256 1 1737 . 1 1 154 154 VAL HG11 H 1 0.87262 0 . . . . . . 154 VAL HG1# . 19256 1 1738 . 1 1 154 154 VAL HG12 H 1 0.87262 0 . . . . . . 154 VAL HG1# . 19256 1 1739 . 1 1 154 154 VAL HG13 H 1 0.87262 0 . . . . . . 154 VAL HG1# . 19256 1 1740 . 1 1 154 154 VAL HG21 H 1 0.95150 0.00482 . . . . . . 154 VAL HG2# . 19256 1 1741 . 1 1 154 154 VAL HG22 H 1 0.95150 0.00482 . . . . . . 154 VAL HG2# . 19256 1 1742 . 1 1 154 154 VAL HG23 H 1 0.95150 0.00482 . . . . . . 154 VAL HG2# . 19256 1 1743 . 1 1 154 154 VAL C C 13 175.28817 0 . . . . . . 154 VAL C . 19256 1 1744 . 1 1 154 154 VAL CA C 13 61.84566 0.04075 . . . . . . 154 VAL CA . 19256 1 1745 . 1 1 154 154 VAL CB C 13 35.31645 0.06882 . . . . . . 154 VAL CB . 19256 1 1746 . 1 1 154 154 VAL CG1 C 13 21.88073 9.27300e-04 . . . . . . 154 VAL CG1 . 19256 1 1747 . 1 1 154 154 VAL CG2 C 13 20.79669 0.07025 . . . . . . 154 VAL CG2 . 19256 1 1748 . 1 1 154 154 VAL N N 15 120.97036 0 . . . . . . 154 VAL N . 19256 1 1749 . 1 1 155 155 VAL H H 1 8.73173 0 . . . . . . 155 VAL H . 19256 1 1750 . 1 1 155 155 VAL HA H 1 4.66394 0.00708 . . . . . . 155 VAL HA . 19256 1 1751 . 1 1 155 155 VAL HB H 1 2.04724 0.00487 . . . . . . 155 VAL HB . 19256 1 1752 . 1 1 155 155 VAL HG11 H 1 0.80072 5.49323e-04 . . . . . . 155 VAL HG1# . 19256 1 1753 . 1 1 155 155 VAL HG12 H 1 0.80072 5.49323e-04 . . . . . . 155 VAL HG1# . 19256 1 1754 . 1 1 155 155 VAL HG13 H 1 0.80072 5.49323e-04 . . . . . . 155 VAL HG1# . 19256 1 1755 . 1 1 155 155 VAL HG21 H 1 0.98083 1.93450e-04 . . . . . . 155 VAL HG2# . 19256 1 1756 . 1 1 155 155 VAL HG22 H 1 0.98083 1.93450e-04 . . . . . . 155 VAL HG2# . 19256 1 1757 . 1 1 155 155 VAL HG23 H 1 0.98083 1.93450e-04 . . . . . . 155 VAL HG2# . 19256 1 1758 . 1 1 155 155 VAL C C 13 174.42951 0 . . . . . . 155 VAL C . 19256 1 1759 . 1 1 155 155 VAL CA C 13 60.76440 0.08083 . . . . . . 155 VAL CA . 19256 1 1760 . 1 1 155 155 VAL CB C 13 34.77525 0.03102 . . . . . . 155 VAL CB . 19256 1 1761 . 1 1 155 155 VAL CG1 C 13 20.82993 0.06727 . . . . . . 155 VAL CG1 . 19256 1 1762 . 1 1 155 155 VAL CG2 C 13 22.33057 0.04031 . . . . . . 155 VAL CG2 . 19256 1 1763 . 1 1 155 155 VAL N N 15 128.33778 0 . . . . . . 155 VAL N . 19256 1 1764 . 1 1 156 156 VAL H H 1 8.52570 0 . . . . . . 156 VAL H . 19256 1 1765 . 1 1 156 156 VAL HA H 1 5.35882 0.00150 . . . . . . 156 VAL HA . 19256 1 1766 . 1 1 156 156 VAL HB H 1 1.78996 4.83478e-04 . . . . . . 156 VAL HB . 19256 1 1767 . 1 1 156 156 VAL HG11 H 1 0.81613 6.94514e-04 . . . . . . 156 VAL HG1# . 19256 1 1768 . 1 1 156 156 VAL HG12 H 1 0.81613 6.94514e-04 . . . . . . 156 VAL HG1# . 19256 1 1769 . 1 1 156 156 VAL HG13 H 1 0.81613 6.94514e-04 . . . . . . 156 VAL HG1# . 19256 1 1770 . 1 1 156 156 VAL HG21 H 1 0.94441 8.25872e-04 . . . . . . 156 VAL HG2# . 19256 1 1771 . 1 1 156 156 VAL HG22 H 1 0.94441 8.25872e-04 . . . . . . 156 VAL HG2# . 19256 1 1772 . 1 1 156 156 VAL HG23 H 1 0.94441 8.25872e-04 . . . . . . 156 VAL HG2# . 19256 1 1773 . 1 1 156 156 VAL CA C 13 57.74830 0.05996 . . . . . . 156 VAL CA . 19256 1 1774 . 1 1 156 156 VAL CB C 13 33.62451 0.05402 . . . . . . 156 VAL CB . 19256 1 1775 . 1 1 156 156 VAL CG1 C 13 20.07954 0.04924 . . . . . . 156 VAL CG1 . 19256 1 1776 . 1 1 156 156 VAL CG2 C 13 20.07954 0.04924 . . . . . . 156 VAL CG2 . 19256 1 1777 . 1 1 156 156 VAL N N 15 126.97013 0 . . . . . . 156 VAL N . 19256 1 1778 . 1 1 157 157 PRO HA H 1 4.42453 0.00439 . . . . . . 157 PRO HA . 19256 1 1779 . 1 1 157 157 PRO HB2 H 1 1.94491 0.00880 . . . . . . 157 PRO HB2 . 19256 1 1780 . 1 1 157 157 PRO HB3 H 1 2.31496 0.00594 . . . . . . 157 PRO HB3 . 19256 1 1781 . 1 1 157 157 PRO HG2 H 1 1.78332 0 . . . . . . 157 PRO HG2 . 19256 1 1782 . 1 1 157 157 PRO HG3 H 1 2.00578 0 . . . . . . 157 PRO HG3 . 19256 1 1783 . 1 1 157 157 PRO HD2 H 1 3.67272 0.00873 . . . . . . 157 PRO HD2 . 19256 1 1784 . 1 1 157 157 PRO HD3 H 1 3.92708 0.01450 . . . . . . 157 PRO HD3 . 19256 1 1785 . 1 1 157 157 PRO C C 13 176.01566 0 . . . . . . 157 PRO C . 19256 1 1786 . 1 1 157 157 PRO CA C 13 63.41225 0.04353 . . . . . . 157 PRO CA . 19256 1 1787 . 1 1 157 157 PRO CB C 13 32.58320 0.03292 . . . . . . 157 PRO CB . 19256 1 1788 . 1 1 157 157 PRO CG C 13 27.72246 0.06115 . . . . . . 157 PRO CG . 19256 1 1789 . 1 1 157 157 PRO CD C 13 52.08347 0.02345 . . . . . . 157 PRO CD . 19256 1 1790 . 1 1 158 158 THR H H 1 7.72867 0 . . . . . . 158 THR H . 19256 1 1791 . 1 1 158 158 THR HA H 1 4.19456 0.00512 . . . . . . 158 THR HA . 19256 1 1792 . 1 1 158 158 THR HB H 1 4.25609 0.00200 . . . . . . 158 THR HB . 19256 1 1793 . 1 1 158 158 THR HG21 H 1 1.20582 0 . . . . . . 158 THR HG2# . 19256 1 1794 . 1 1 158 158 THR HG22 H 1 1.20582 0 . . . . . . 158 THR HG2# . 19256 1 1795 . 1 1 158 158 THR HG23 H 1 1.20582 0 . . . . . . 158 THR HG2# . 19256 1 1796 . 1 1 158 158 THR CA C 13 62.86492 0.02581 . . . . . . 158 THR CA . 19256 1 1797 . 1 1 158 158 THR CB C 13 70.74979 0.00738 . . . . . . 158 THR CB . 19256 1 1798 . 1 1 158 158 THR CG2 C 13 22.56751 0 . . . . . . 158 THR CG2 . 19256 1 1799 . 1 1 158 158 THR N N 15 118.85844 0 . . . . . . 158 THR N . 19256 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 19256 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 12 '2D 1H-15N HSQC (inversion recovery)' . . . 19256 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ALA N N 15 856.15624 21.35963 . . . . . 19256 1 2 . 1 1 3 3 CYS N N 15 899.27938 15.57125 . . . . . 19256 1 3 . 1 1 4 4 LYS N N 15 892.85981 13.55078 . . . . . 19256 1 4 . 1 1 5 5 THR N N 15 910.66775 13.75197 . . . . . 19256 1 5 . 1 1 6 6 ALA N N 15 951.26460 27.08578 . . . . . 19256 1 6 . 1 1 7 7 ASN N N 15 878.86782 16.04624 . . . . . 19256 1 7 . 1 1 8 8 GLY N N 15 864.72590 17.52018 . . . . . 19256 1 8 . 1 1 9 9 THR N N 15 991.06896 12.04830 . . . . . 19256 1 9 . 1 1 11 11 ILE N N 15 918.31593 22.68621 . . . . . 19256 1 10 . 1 1 13 13 ILE N N 15 968.53780 24.13396 . . . . . 19256 1 11 . 1 1 14 14 GLY N N 15 835.76691 17.94609 . . . . . 19256 1 12 . 1 1 15 15 GLY N N 15 862.32332 15.23577 . . . . . 19256 1 13 . 1 1 16 16 GLY N N 15 940.85953 17.36775 . . . . . 19256 1 14 . 1 1 17 17 SER N N 15 1045.74291 32.90724 . . . . . 19256 1 15 . 1 1 19 19 ASN N N 15 1042.28242 25.07553 . . . . . 19256 1 16 . 1 1 20 20 VAL N N 15 965.78624 20.43559 . . . . . 19256 1 17 . 1 1 21 21 TYR N N 15 1066.88568 14.67231 . . . . . 19256 1 18 . 1 1 22 22 VAL N N 15 958.73347 12.35193 . . . . . 19256 1 19 . 1 1 23 23 ASN N N 15 1128.89142 26.74423 . . . . . 19256 1 20 . 1 1 24 24 LEU N N 15 1006.25943 20.29831 . . . . . 19256 1 21 . 1 1 25 25 ALA N N 15 992.59794 13.80987 . . . . . 19256 1 22 . 1 1 27 27 VAL N N 15 990.97818 14.38055 . . . . . 19256 1 23 . 1 1 28 28 VAL N N 15 861.68199 35.15475 . . . . . 19256 1 24 . 1 1 29 29 ASN N N 15 946.51391 24.34827 . . . . . 19256 1 25 . 1 1 30 30 VAL N N 15 1149.45768 21.32273 . . . . . 19256 1 26 . 1 1 31 31 GLY N N 15 909.93634 15.52231 . . . . . 19256 1 27 . 1 1 32 32 GLN N N 15 957.34826 20.73221 . . . . . 19256 1 28 . 1 1 33 33 ASN N N 15 978.31591 17.92372 . . . . . 19256 1 29 . 1 1 34 34 LEU N N 15 876.78384 19.86339 . . . . . 19256 1 30 . 1 1 35 35 VAL N N 15 989.68742 40.07499 . . . . . 19256 1 31 . 1 1 36 36 VAL N N 15 968.76948 28.01437 . . . . . 19256 1 32 . 1 1 37 37 ASP N N 15 1024.04895 25.42053 . . . . . 19256 1 33 . 1 1 39 39 SER N N 15 970.29624 21.59791 . . . . . 19256 1 34 . 1 1 40 40 THR N N 15 1053.84503 18.63935 . . . . . 19256 1 35 . 1 1 42 42 ILE N N 15 969.95933 16.88951 . . . . . 19256 1 36 . 1 1 43 43 PHE N N 15 840.34634 17.40159 . . . . . 19256 1 37 . 1 1 44 44 CYS N N 15 911.43574 21.01021 . . . . . 19256 1 38 . 1 1 46 46 ASN N N 15 901.08229 49.40065 . . . . . 19256 1 39 . 1 1 47 47 ASP N N 15 912.08647 41.86038 . . . . . 19256 1 40 . 1 1 48 48 TYR N N 15 1047.03989 31.17463 . . . . . 19256 1 41 . 1 1 50 50 GLU N N 15 861.84894 18.81681 . . . . . 19256 1 42 . 1 1 52 52 ILE N N 15 853.17404 18.51823 . . . . . 19256 1 43 . 1 1 53 53 THR N N 15 922.96499 28.06564 . . . . . 19256 1 44 . 1 1 54 54 ASP N N 15 922.55957 36.06399 . . . . . 19256 1 45 . 1 1 55 55 TYR N N 15 925.78436 24.87426 . . . . . 19256 1 46 . 1 1 56 56 VAL N N 15 964.50879 26.93319 . . . . . 19256 1 47 . 1 1 57 57 THR N N 15 899.33681 22.25732 . . . . . 19256 1 48 . 1 1 58 58 LEU N N 15 899.84913 24.90497 . . . . . 19256 1 49 . 1 1 59 59 GLN N N 15 864.82663 23.35862 . . . . . 19256 1 50 . 1 1 61 61 GLY N N 15 864.63216 24.08756 . . . . . 19256 1 51 . 1 1 62 62 SER N N 15 980.54148 15.63316 . . . . . 19256 1 52 . 1 1 64 64 TYR N N 15 916.97410 14.74715 . . . . . 19256 1 53 . 1 1 65 65 GLY N N 15 845.44345 31.07605 . . . . . 19256 1 54 . 1 1 66 66 GLY N N 15 860.73378 18.75595 . . . . . 19256 1 55 . 1 1 67 67 VAL N N 15 965.11055 10.73311 . . . . . 19256 1 56 . 1 1 68 68 LEU N N 15 928.80354 19.08497 . . . . . 19256 1 57 . 1 1 69 69 SER N N 15 931.19103 18.53666 . . . . . 19256 1 58 . 1 1 70 70 ASN N N 15 1043.31035 41.20991 . . . . . 19256 1 59 . 1 1 71 71 PHE N N 15 902.86189 16.28937 . . . . . 19256 1 60 . 1 1 72 72 SER N N 15 947.34671 19.05526 . . . . . 19256 1 61 . 1 1 73 73 GLY N N 15 943.18612 10.63926 . . . . . 19256 1 62 . 1 1 74 74 THR N N 15 899.99243 10.17068 . . . . . 19256 1 63 . 1 1 75 75 VAL N N 15 865.07528 14.31879 . . . . . 19256 1 64 . 1 1 76 76 LYS N N 15 855.36900 17.37176 . . . . . 19256 1 65 . 1 1 77 77 TYR N N 15 953.31883 31.78737 . . . . . 19256 1 66 . 1 1 78 78 SER N N 15 852.32969 26.68650 . . . . . 19256 1 67 . 1 1 79 79 GLY N N 15 965.12866 30.28592 . . . . . 19256 1 68 . 1 1 80 80 SER N N 15 1022.53859 6.98424 . . . . . 19256 1 69 . 1 1 81 81 SER N N 15 954.95094 25.21439 . . . . . 19256 1 70 . 1 1 82 82 TYR N N 15 992.24983 35.64319 . . . . . 19256 1 71 . 1 1 84 84 PHE N N 15 1147.25345 19.91138 . . . . . 19256 1 72 . 1 1 86 86 THR N N 15 843.80323 21.76301 . . . . . 19256 1 73 . 1 1 87 87 THR N N 15 819.47165 26.27386 . . . . . 19256 1 74 . 1 1 88 88 SER N N 15 986.75029 17.50352 . . . . . 19256 1 75 . 1 1 89 89 GLU N N 15 1003.76005 50.07180 . . . . . 19256 1 76 . 1 1 92 92 ARG N N 15 1016.85417 16.07456 . . . . . 19256 1 77 . 1 1 93 93 VAL N N 15 893.36468 32.23388 . . . . . 19256 1 78 . 1 1 95 95 TYR N N 15 899.63689 21.00951 . . . . . 19256 1 79 . 1 1 97 97 SER N N 15 933.94731 16.80713 . . . . . 19256 1 80 . 1 1 98 98 ARG N N 15 1014.38604 38.33246 . . . . . 19256 1 81 . 1 1 99 99 THR N N 15 885.11561 21.99168 . . . . . 19256 1 82 . 1 1 100 100 ASP N N 15 934.68581 52.41020 . . . . . 19256 1 83 . 1 1 101 101 LYS N N 15 917.03117 20.41298 . . . . . 19256 1 84 . 1 1 103 103 TRP N N 15 892.52092 19.78535 . . . . . 19256 1 85 . 1 1 106 106 ALA N N 15 879.48907 10.86761 . . . . . 19256 1 86 . 1 1 107 107 LEU N N 15 936.85133 18.62038 . . . . . 19256 1 87 . 1 1 108 108 TYR N N 15 966.86320 35.90951 . . . . . 19256 1 88 . 1 1 110 110 THR N N 15 985.35442 13.81845 . . . . . 19256 1 89 . 1 1 112 112 VAL N N 15 960.35682 22.35449 . . . . . 19256 1 90 . 1 1 113 113 SER N N 15 796.82538 35.02415 . . . . . 19256 1 91 . 1 1 114 114 SER N N 15 929.02856 6.49662 . . . . . 19256 1 92 . 1 1 115 115 ALA N N 15 793.59504 10.29096 . . . . . 19256 1 93 . 1 1 116 116 GLY N N 15 839.46548 5.96322 . . . . . 19256 1 94 . 1 1 117 117 GLY N N 15 900.72438 7.83646 . . . . . 19256 1 95 . 1 1 118 118 VAL N N 15 1024.41686 21.49639 . . . . . 19256 1 96 . 1 1 119 119 ALA N N 15 894.22447 30.92138 . . . . . 19256 1 97 . 1 1 120 120 ILE N N 15 967.45318 17.02856 . . . . . 19256 1 98 . 1 1 121 121 LYS N N 15 885.07886 20.81350 . . . . . 19256 1 99 . 1 1 122 122 ALA N N 15 1140.27154 11.64693 . . . . . 19256 1 100 . 1 1 123 123 GLY N N 15 905.58108 23.04094 . . . . . 19256 1 101 . 1 1 124 124 SER N N 15 928.88349 9.39257 . . . . . 19256 1 102 . 1 1 125 125 LEU N N 15 927.14271 20.53631 . . . . . 19256 1 103 . 1 1 126 126 ILE N N 15 975.96523 33.38822 . . . . . 19256 1 104 . 1 1 127 127 ALA N N 15 902.27079 27.46252 . . . . . 19256 1 105 . 1 1 128 128 VAL N N 15 1002.61787 14.64441 . . . . . 19256 1 106 . 1 1 129 129 LEU N N 15 894.46573 7.38655 . . . . . 19256 1 107 . 1 1 130 130 ILE N N 15 982.06675 35.88999 . . . . . 19256 1 108 . 1 1 131 131 LEU N N 15 837.38744 21.22135 . . . . . 19256 1 109 . 1 1 132 132 ARG N N 15 879.61714 18.89756 . . . . . 19256 1 110 . 1 1 133 133 GLN N N 15 843.52134 16.48156 . . . . . 19256 1 111 . 1 1 134 134 THR N N 15 918.86043 20.51465 . . . . . 19256 1 112 . 1 1 135 135 ASN N N 15 884.22918 12.28027 . . . . . 19256 1 113 . 1 1 136 136 ASN N N 15 863.21744 25.42542 . . . . . 19256 1 114 . 1 1 137 137 TYR N N 15 1075.19394 21.06634 . . . . . 19256 1 115 . 1 1 138 138 ASN N N 15 1083.40860 15.69447 . . . . . 19256 1 116 . 1 1 139 139 SER N N 15 971.82265 21.66612 . . . . . 19256 1 117 . 1 1 140 140 ASP N N 15 1099.19808 30.40844 . . . . . 19256 1 118 . 1 1 141 141 ASP N N 15 991.07159 27.51737 . . . . . 19256 1 119 . 1 1 142 142 PHE N N 15 933.28459 13.67770 . . . . . 19256 1 120 . 1 1 143 143 GLN N N 15 966.55966 14.64592 . . . . . 19256 1 121 . 1 1 144 144 PHE N N 15 893.41198 20.15130 . . . . . 19256 1 122 . 1 1 145 145 VAL N N 15 1014.43468 26.82450 . . . . . 19256 1 123 . 1 1 146 146 TRP N N 15 903.69719 16.76929 . . . . . 19256 1 124 . 1 1 148 148 ILE N N 15 932.79681 15.98338 . . . . . 19256 1 125 . 1 1 149 149 TYR N N 15 998.76364 37.52739 . . . . . 19256 1 126 . 1 1 151 151 ASN N N 15 887.39489 15.28246 . . . . . 19256 1 127 . 1 1 152 152 ASN N N 15 993.06865 22.79026 . . . . . 19256 1 128 . 1 1 153 153 ASP N N 15 935.34125 13.20647 . . . . . 19256 1 129 . 1 1 154 154 VAL N N 15 898.67866 16.90415 . . . . . 19256 1 130 . 1 1 156 156 VAL N N 15 885.60637 23.68993 . . . . . 19256 1 131 . 1 1 158 158 THR N N 15 1045.62732 24.44536 . . . . . 19256 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 19256 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 13 '2D 1H-15N HSQC (CPMG)' . . . 19256 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ALA N N 15 46.44131 0.81376 . . . . . . . 19256 1 2 . 1 1 3 3 CYS N N 15 48.72211 1.35490 . . . . . . . 19256 1 3 . 1 1 4 4 LYS N N 15 48.54246 0.36201 . . . . . . . 19256 1 4 . 1 1 5 5 THR N N 15 47.38527 0.66028 . . . . . . . 19256 1 5 . 1 1 6 6 ALA N N 15 46.33247 0.62864 . . . . . . . 19256 1 6 . 1 1 7 7 ASN N N 15 56.05732 1.46598 . . . . . . . 19256 1 7 . 1 1 8 8 GLY N N 15 53.23886 0.39950 . . . . . . . 19256 1 8 . 1 1 9 9 THR N N 15 50.68826 0.37286 . . . . . . . 19256 1 9 . 1 1 11 11 ILE N N 15 51.78907 0.58018 . . . . . . . 19256 1 10 . 1 1 13 13 ILE N N 15 47.11465 0.98140 . . . . . . . 19256 1 11 . 1 1 14 14 GLY N N 15 47.22260 1.65762 . . . . . . . 19256 1 12 . 1 1 15 15 GLY N N 15 40.85064 0.27615 . . . . . . . 19256 1 13 . 1 1 16 16 GLY N N 15 43.81109 1.35848 . . . . . . . 19256 1 14 . 1 1 17 17 SER N N 15 47.35527 1.01591 . . . . . . . 19256 1 15 . 1 1 19 19 ASN N N 15 45.29686 0.55427 . . . . . . . 19256 1 16 . 1 1 20 20 VAL N N 15 48.33027 0.98681 . . . . . . . 19256 1 17 . 1 1 21 21 TYR N N 15 47.76254 0.61783 . . . . . . . 19256 1 18 . 1 1 22 22 VAL N N 15 50.01040 0.71972 . . . . . . . 19256 1 19 . 1 1 23 23 ASN N N 15 44.76322 0.72672 . . . . . . . 19256 1 20 . 1 1 24 24 LEU N N 15 48.17569 0.62655 . . . . . . . 19256 1 21 . 1 1 25 25 ALA N N 15 48.08072 0.56713 . . . . . . . 19256 1 22 . 1 1 27 27 VAL N N 15 42.90936 0.35652 . . . . . . . 19256 1 23 . 1 1 28 28 VAL N N 15 46.56282 1.12934 . . . . . . . 19256 1 24 . 1 1 29 29 ASN N N 15 49.70523 0.63574 . . . . . . . 19256 1 25 . 1 1 30 30 VAL N N 15 46.40648 0.59433 . . . . . . . 19256 1 26 . 1 1 31 31 GLY N N 15 52.24313 0.57390 . . . . . . . 19256 1 27 . 1 1 32 32 GLN N N 15 49.25376 0.52988 . . . . . . . 19256 1 28 . 1 1 33 33 ASN N N 15 55.66071 0.72781 . . . . . . . 19256 1 29 . 1 1 34 34 LEU N N 15 49.66524 1.07638 . . . . . . . 19256 1 30 . 1 1 35 35 VAL N N 15 50.70644 1.01787 . . . . . . . 19256 1 31 . 1 1 36 36 VAL N N 15 49.94845 0.70521 . . . . . . . 19256 1 32 . 1 1 37 37 ASP N N 15 49.02854 0.65658 . . . . . . . 19256 1 33 . 1 1 39 39 SER N N 15 39.99131 0.83038 . . . . . . . 19256 1 34 . 1 1 40 40 THR N N 15 40.20313 0.61016 . . . . . . . 19256 1 35 . 1 1 42 42 ILE N N 15 47.44789 0.52215 . . . . . . . 19256 1 36 . 1 1 43 43 PHE N N 15 45.15596 0.89207 . . . . . . . 19256 1 37 . 1 1 44 44 CYS N N 15 48.80569 0.65068 . . . . . . . 19256 1 38 . 1 1 46 46 ASN N N 15 46.37934 0.79379 . . . . . . . 19256 1 39 . 1 1 48 48 TYR N N 15 38.27415 0.74580 . . . . . . . 19256 1 40 . 1 1 50 50 GLU N N 15 44.83401 0.49467 . . . . . . . 19256 1 41 . 1 1 52 52 ILE N N 15 46.14046 1.01199 . . . . . . . 19256 1 42 . 1 1 53 53 THR N N 15 45.95631 0.64669 . . . . . . . 19256 1 43 . 1 1 54 54 ASP N N 15 45.75903 0.88013 . . . . . . . 19256 1 44 . 1 1 55 55 TYR N N 15 47.16937 0.86114 . . . . . . . 19256 1 45 . 1 1 56 56 VAL N N 15 47.61492 0.91516 . . . . . . . 19256 1 46 . 1 1 57 57 THR N N 15 42.06548 0.66497 . . . . . . . 19256 1 47 . 1 1 58 58 LEU N N 15 47.34807 1.19166 . . . . . . . 19256 1 48 . 1 1 59 59 GLN N N 15 46.51515 0.71593 . . . . . . . 19256 1 49 . 1 1 61 61 GLY N N 15 44.75943 1.32620 . . . . . . . 19256 1 50 . 1 1 62 62 SER N N 15 42.33160 0.64638 . . . . . . . 19256 1 51 . 1 1 64 64 TYR N N 15 54.47098 0.79959 . . . . . . . 19256 1 52 . 1 1 65 65 GLY N N 15 48.26990 0.66691 . . . . . . . 19256 1 53 . 1 1 66 66 GLY N N 15 44.61185 0.61846 . . . . . . . 19256 1 54 . 1 1 67 67 VAL N N 15 43.33040 0.43955 . . . . . . . 19256 1 55 . 1 1 68 68 LEU N N 15 47.20390 0.74575 . . . . . . . 19256 1 56 . 1 1 69 69 SER N N 15 42.45305 0.55771 . . . . . . . 19256 1 57 . 1 1 70 70 ASN N N 15 46.55400 0.98577 . . . . . . . 19256 1 58 . 1 1 71 71 PHE N N 15 46.26437 0.45323 . . . . . . . 19256 1 59 . 1 1 72 72 SER N N 15 51.39965 0.59899 . . . . . . . 19256 1 60 . 1 1 73 73 GLY N N 15 53.71005 0.55746 . . . . . . . 19256 1 61 . 1 1 74 74 THR N N 15 50.68008 0.42863 . . . . . . . 19256 1 62 . 1 1 75 75 VAL N N 15 45.30583 0.57468 . . . . . . . 19256 1 63 . 1 1 76 76 LYS N N 15 47.31899 0.59282 . . . . . . . 19256 1 64 . 1 1 77 77 TYR N N 15 45.78157 1.26137 . . . . . . . 19256 1 65 . 1 1 78 78 SER N N 15 46.85419 0.75136 . . . . . . . 19256 1 66 . 1 1 79 79 GLY N N 15 51.97468 0.86917 . . . . . . . 19256 1 67 . 1 1 80 80 SER N N 15 47.57586 0.43968 . . . . . . . 19256 1 68 . 1 1 81 81 SER N N 15 50.79525 0.53850 . . . . . . . 19256 1 69 . 1 1 82 82 TYR N N 15 47.77198 0.53034 . . . . . . . 19256 1 70 . 1 1 84 84 PHE N N 15 42.72394 0.43309 . . . . . . . 19256 1 71 . 1 1 86 86 THR N N 15 44.68078 0.54665 . . . . . . . 19256 1 72 . 1 1 87 87 THR N N 15 52.93023 0.89667 . . . . . . . 19256 1 73 . 1 1 88 88 SER N N 15 57.60098 0.44404 . . . . . . . 19256 1 74 . 1 1 89 89 GLU N N 15 49.64212 0.84674 . . . . . . . 19256 1 75 . 1 1 92 92 ARG N N 15 48.60201 0.58500 . . . . . . . 19256 1 76 . 1 1 93 93 VAL N N 15 48.08392 0.53142 . . . . . . . 19256 1 77 . 1 1 95 95 TYR N N 15 44.96371 0.74395 . . . . . . . 19256 1 78 . 1 1 97 97 SER N N 15 41.53860 0.96007 . . . . . . . 19256 1 79 . 1 1 98 98 ARG N N 15 44.45372 0.96495 . . . . . . . 19256 1 80 . 1 1 99 99 THR N N 15 48.29846 0.46559 . . . . . . . 19256 1 81 . 1 1 100 100 ASP N N 15 49.77214 0.32958 . . . . . . . 19256 1 82 . 1 1 101 101 LYS N N 15 48.46212 0.88189 . . . . . . . 19256 1 83 . 1 1 103 103 TRP N N 15 47.69316 1.31555 . . . . . . . 19256 1 84 . 1 1 106 106 ALA N N 15 46.73001 0.41957 . . . . . . . 19256 1 85 . 1 1 107 107 LEU N N 15 47.59341 0.62216 . . . . . . . 19256 1 86 . 1 1 110 110 THR N N 15 47.88318 0.45855 . . . . . . . 19256 1 87 . 1 1 112 112 VAL N N 15 44.40803 0.62510 . . . . . . . 19256 1 88 . 1 1 113 113 SER N N 15 49.92790 0.63852 . . . . . . . 19256 1 89 . 1 1 114 114 SER N N 15 50.20742 1.57850 . . . . . . . 19256 1 90 . 1 1 115 115 ALA N N 15 57.52704 0.78054 . . . . . . . 19256 1 91 . 1 1 116 116 GLY N N 15 68.76034 0.78555 . . . . . . . 19256 1 92 . 1 1 117 117 GLY N N 15 60.94189 0.49006 . . . . . . . 19256 1 93 . 1 1 118 118 VAL N N 15 53.28570 0.83504 . . . . . . . 19256 1 94 . 1 1 119 119 ALA N N 15 47.38091 0.84676 . . . . . . . 19256 1 95 . 1 1 120 120 ILE N N 15 47.96772 4.45023 . . . . . . . 19256 1 96 . 1 1 121 121 LYS N N 15 49.73973 0.59340 . . . . . . . 19256 1 97 . 1 1 122 122 ALA N N 15 40.99090 0.47224 . . . . . . . 19256 1 98 . 1 1 123 123 GLY N N 15 47.50727 0.63341 . . . . . . . 19256 1 99 . 1 1 124 124 SER N N 15 45.30612 0.79957 . . . . . . . 19256 1 100 . 1 1 125 125 LEU N N 15 46.68854 0.71064 . . . . . . . 19256 1 101 . 1 1 127 127 ALA N N 15 42.36818 0.83753 . . . . . . . 19256 1 102 . 1 1 128 128 VAL N N 15 43.55990 0.63717 . . . . . . . 19256 1 103 . 1 1 129 129 LEU N N 15 46.64323 0.75841 . . . . . . . 19256 1 104 . 1 1 130 130 ILE N N 15 44.27817 0.82407 . . . . . . . 19256 1 105 . 1 1 131 131 LEU N N 15 44.79055 1.02824 . . . . . . . 19256 1 106 . 1 1 132 132 ARG N N 15 44.24093 1.05756 . . . . . . . 19256 1 107 . 1 1 133 133 GLN N N 15 45.70694 1.39632 . . . . . . . 19256 1 108 . 1 1 134 134 THR N N 15 42.51040 1.38632 . . . . . . . 19256 1 109 . 1 1 135 135 ASN N N 15 45.87698 0.53171 . . . . . . . 19256 1 110 . 1 1 136 136 ASN N N 15 44.69293 1.00768 . . . . . . . 19256 1 111 . 1 1 137 137 TYR N N 15 40.46070 0.79467 . . . . . . . 19256 1 112 . 1 1 138 138 ASN N N 15 42.51087 0.72221 . . . . . . . 19256 1 113 . 1 1 139 139 SER N N 15 64.14738 5.48109 . . . . . . . 19256 1 114 . 1 1 140 140 ASP N N 15 39.04478 0.42928 . . . . . . . 19256 1 115 . 1 1 141 141 ASP N N 15 48.19636 0.88786 . . . . . . . 19256 1 116 . 1 1 143 143 GLN N N 15 46.93924 1.24712 . . . . . . . 19256 1 117 . 1 1 144 144 PHE N N 15 50.65064 1.48342 . . . . . . . 19256 1 118 . 1 1 145 145 VAL N N 15 45.70110 0.70946 . . . . . . . 19256 1 119 . 1 1 146 146 TRP N N 15 46.99880 1.23461 . . . . . . . 19256 1 120 . 1 1 148 148 ILE N N 15 45.68971 0.73319 . . . . . . . 19256 1 121 . 1 1 149 149 TYR N N 15 41.41984 0.90420 . . . . . . . 19256 1 122 . 1 1 151 151 ASN N N 15 46.44676 0.66373 . . . . . . . 19256 1 123 . 1 1 152 152 ASN N N 15 50.13685 0.64710 . . . . . . . 19256 1 124 . 1 1 153 153 ASP N N 15 48.51969 0.80983 . . . . . . . 19256 1 125 . 1 1 154 154 VAL N N 15 50.28296 1.03845 . . . . . . . 19256 1 126 . 1 1 156 156 VAL N N 15 50.04007 1.52027 . . . . . . . 19256 1 127 . 1 1 158 158 THR N N 15 67.82113 0.65736 . . . . . . . 19256 1 stop_ save_