data_19082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19082 _Entry.Title ; Backbone and ILV methyl resonance assignments of E. coli thymidylate synthase bound to cofactor and a nucleotide analogue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-08 _Entry.Accession_date 2013-03-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Paul Sapienza . J. . 19082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 774 19082 '15N chemical shifts' 230 19082 '1H chemical shifts' 506 19082 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 . . 2014-05-04 2013-03-08 update BMRB 'update entry citation' 19082 1 . . 2013-06-04 2013-03-11 original author 'original release' 19082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1TSN . 19082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19082 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23653343 _Citation.Full_citation . _Citation.Title 'Backbone and ILV methyl resonance assignments of E. coli thymidylate synthase bound to cofactor and a nucleotide analogue.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _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 195 _Citation.Page_last 199 _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 Paul Sapienza . J. . 19082 1 2 Andrew Lee . L. . 19082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19082 _Assembly.ID 1 _Assembly.Name thymidylate_synthase _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 62526 _Assembly.Enzyme_commission_number 2.1.1.45 _Assembly.Details 'Dimer covalently bound to inhibitor and cofactor' _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 thymidylate_synthase 1 $thymidylate_synthase A . yes native no no . . . 19082 1 2 '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID' 2 $entity_C2F A . no native no no . . . 19082 1 3 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE 3 $entity_UFP A . no native no no . . . 19082 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 thymidylate_synthase 1 CYS 146 146 SG . 2 FdUMP 2 C2F 1 1 C6 . thymidylate_synthase 146 CYS SG . FdUMP 1 na C6 19082 1 2 covalent single . 2 FdUMP 2 C2F 1 1 C5 . 3 mTHF 3 UFP 1 1 C11 . FdUMP 1 na C5 . mTHF 1 na c11 19082 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1TSN . . X-ray 2.2 'Crystal structure of assembly described here' . 19082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thymidylate_synthase _Entity.Sf_category entity _Entity.Sf_framecode thymidylate_synthase _Entity.Entry_ID 19082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name thymidylate_synthase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKQYLELMQKVLDEGTQKND RTGTGTLSIFGHQMRFNLQD GFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIW DEWADENGDLGPVYGKQWRA WPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDK MALAPCHAFFQFYVADGKLS CQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFV WTGGDTHLYSNHMDQTHLQL SREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKA PVAI ; _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 264 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 30479.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1AIQ . "Crystal Structure Of Thymidylate Synthase R126e Mutant" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 2 no PDB 1AJM . "Crystal Structure Of Thymidylate Synthase R126e Mutant" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 3 no PDB 1AN5 . "E. Coli Thymidylate Synthase In Complex With Cb3717" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 4 no PDB 1AOB . "E. Coli Thymidylate Synthase Complexed With Ddurd" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 5 no PDB 1AXW . "E. Coli Thymidylate Synthase In Complex With Methotrexate (Mtx) And 2'-Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 6 no PDB 1BDU . "E. Coli Thymidylate Synthase Complexed With Durd" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 7 no PDB 1BID . "E. Coli Thymidylate Synthase Complexed With Dump" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 8 no PDB 1BJG . "D221(169)n Mutant Does Not Promote Opening Of The Cofactor Imidazolidine Ring" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 9 no PDB 1BQ1 . "E. Coli Thymidylate Synthase Mutant N177a In Complex With Cb3717 And 2'-Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 10 no PDB 1BQ2 . "E. Coli Thymidylate Synthase Mutant N177a" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 11 no PDB 1DDU . "E. Coli Thymidylate Synthase In Complex With Cb3717 And 2', 5'-Dideoxyuridine (Ddurd)" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 12 no PDB 1DNA . "D221(169)n Mutant Does Not Promote Opening Of The Cofactor Imidazolidine Ring" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 13 no PDB 1EV5 . "Crystal Structure Analysis Of Ala167 Mutant Of Escherichia Coli" . . . . . 99.62 264 98.48 98.86 0.00e+00 . . . . 19082 1 14 no PDB 1EV8 . "Crystal Structure Analysis Of Cys167 Mutant Of Escherichia Coli" . . . . . 99.62 264 98.10 98.10 0.00e+00 . . . . 19082 1 15 no PDB 1EVF . "Crystal Structure Analysis Of Cys167 Mutant Of Escherichia Coli" . . . . . 99.62 264 98.10 98.48 0.00e+00 . . . . 19082 1 16 no PDB 1EVG . "Crystal Structure Analysis Of Cys167 Mutant Of Escherichia Coli With Unmodified Catalytic Cysteine" . . . . . 99.62 264 98.86 99.24 0.00e+00 . . . . 19082 1 17 no PDB 1F4B . "Crystal Structure Of Escherichia Coli Thymidylate Synthase" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 18 no PDB 1F4C . "Crystal Structure Of E. Coli Thymidylate Synthase Covalently Modified At C146 With N-[tosyl-D-Prolinyl]amino-Ethanethiol" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 19 no PDB 1F4D . "Crystal Structure Of E. Coli Thymidylate Synthase C146s, L143c Covalently Modified At C143 With N-[tosyl-D-Prolinyl]amino- Etha" . . . . . 99.62 264 99.24 99.24 0.00e+00 . . . . 19082 1 20 no PDB 1F4E . "Crystal Structure Of E. Coli Thymidylate Synthase Complexed With Tosyl-D-Proline" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 21 no PDB 1F4F . "Crystal Structure Of E. Coli Thymidylate Synthase Complexed With Sp- 722" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 22 no PDB 1F4G . "Crystal Structure Of E. Coli Thymidylate Synthase Complexed With Sp- 876" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 23 no PDB 1FFL . "Crystal Structure Of The Apo-Thymidylate Synthase R166q Mutant" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 24 no PDB 1FWM . "Crystal Structure Of The Thymidylate Synthase R166q Mutant" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 25 no PDB 1JG0 . "Crystal Structure Of Escherichia Coli Thymidylate Synthase Complexed With 2'-Deoxyuridine-5'-Monophosphate And N,O-Didansyl-L-T" . . . . . 99.62 264 99.24 99.24 0.00e+00 . . . . 19082 1 26 no PDB 1JTQ . "E. Coli Ts Complex With Dump And The Pyrrolo(2,3-D)pyrimidine-Based Antifolate Ly341770" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 27 no PDB 1JTU . "E. Coli Thymidylate Synthase In A Complex With Dump And Ly338913, A Polyglutamylated Pyrrolo(2,3-d)pyrimidine-based Antifolate" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 28 no PDB 1JUT . "E. Coli Thymidylate Synthase Bound To Dump And Ly338529, A Pyrrolo(2, 3-d)pyrimidine-based Antifolate" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 29 no PDB 1KCE . "E. Coli Thymidylate Synthase Mutant E58q In Complex With Cb3717 And 2'-Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 30 no PDB 1KZI . "Crystal Structure Of EctsDUMPTHF COMPLEX" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 31 no PDB 1KZJ . "Crystal Structure Of Ects W80g/dump/cb3717 Complex" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 32 no PDB 1NCE . "Crystal Structure Of A Ternary Complex Of E. Coli Thymidylate Synthase D169c With Dump And The Antifolate Cb3717" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 33 no PDB 1QQQ . "Crystal Structure Analysis Of Ser254 Mutant Of Escherichia Coli Thymidylate Synthase" . . . . . 99.62 264 98.10 98.10 0.00e+00 . . . . 19082 1 34 no PDB 1SYN . "E. Coli Thymidylate Synthase In Complex With Bw1843u89 And 2'-Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 35 no PDB 1TDU . "E. Coli Thymidylate Synthase In Complex With Cb3717 And 2'- Deoxyuridine (durd)" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 36 no PDB 1TJS . "E. Coli Thymidylate Synthase" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 37 no PDB 1TLC . "Thymidylate Synthase Complexed With Dgmp And Folate Analog 1843u89" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 38 no PDB 1TLS . "Thymidylate Synthase Ternary Complex With Fdump And Methylenetetrahydrofolate" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 39 no PDB 1TRG . "E. Coli Thymidylate Synthase In Symmetric Complex With Cb3717 And 2'- Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 40 no PDB 1TSD . "Thymidylate Synthase Complex With 2'-deoxyuridine 5'- Monophosphate (dump) And Folate Analog 1843u89" . . . . . 100.00 265 100.00 100.00 0.00e+00 . . . . 19082 1 41 no PDB 1TSN . "Thymidylate Synthase Ternary Complex With Fdump And Methylenetetrahydrofolate" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 42 no PDB 1TYS . "Water-Mediated Substrate(Slash)product Discrimination: The Product Complex Of Thymidylate Synthase At 1.83 Angstroms" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 43 no PDB 1ZPR . "E. Coli Thymidylate Synthase Mutant E58q In Complex With Cb3717 And 2'-Deoxyuridine 5'-Monophosphate (Dump)" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 44 no PDB 2A9W . "E. Coli Ts Complexed With Dump And Inhibitor Ga9" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 45 no PDB 2BBQ . "Structural Basis For Recognition Of Polyglutamyl Folates By Thymidylate Synthase" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 46 no PDB 2FTN . "E. Coli Thymidylate Synthase Y94f Mutant" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 47 no PDB 2FTO . "Y94f Mutant Of Thymidylate Synthase Bound To Thymidine-5'-Phosphate And 10-Propargyl-5,8-Dideazafolid Acid" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 48 no PDB 2FTQ . "E. Coli Thymidylate Synthase At 1.8 A Resolution" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 49 no PDB 2G8M . "Escherichia Coli Thymidylate Synthase Y209w In Complex With Substrate, Dump, And A Cofactor Analog, Cb3717" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 50 no PDB 2G8X . "Escherichia Coli Y209w Apoprotein" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 51 no PDB 2KCE . "Binding Of The Anticancer Drug Zd1694 To E. Coli Thymidylate Synthase: Assessing Specificity And Affinity" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 52 no PDB 2TSC . "Structure, Multiple Site Binding, And Segmental Accomodation In Thymidylate Synthase On Binding DUMP AND An Anti-Folate" . . . . . 100.00 264 99.62 99.62 0.00e+00 . . . . 19082 1 53 no PDB 2VET . "Crystal Structure Of The Thymidylate Synthase K48q Complexed With Dump" . . . . . 100.00 264 99.62 100.00 0.00e+00 . . . . 19082 1 54 no PDB 2VF0 . "Crystal Structure Of The Thymidylate Synthase K48q Complexed With 5no2dump And Bw1843u89" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 55 no PDB 3B5B . "Crystal Structure Of The Thymidylate Synthase K48q" . . . . . 100.00 264 99.62 100.00 0.00e+00 . . . . 19082 1 56 no PDB 3B9H . "E. Coli Thymidylate Synthase Complexed With 5-Nitro-2'-Deoxy Uridine" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 57 no PDB 3BFI . "E. Coli Thymidylate Synthase Y209m Mutant Complexed With 5-nitro-dump" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 58 no PDB 3BGX . "E. Coli Thymidylate Synthase C146s Mutant Complexed With Dtmp And Mtf" . . . . . 99.62 264 99.62 99.62 0.00e+00 . . . . 19082 1 59 no PDB 3BHL . "E.Coli Thymidylate Synthase Complexes With 5-No2dump And Tetrahydrofolate At 1.4 A Resolution" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 60 no PDB 3BHR . "E. Coli Ts Complexed With 5-No2dump And Tetrahydrofolate At 1.9 A Resolution (Space Group 152)" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 61 no PDB 3TMS . "Plastic Adaptation Toward Mutations In Proteins: Structural Comparison Of Thymidylate Synthases" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 62 no PDB 4GEV . "E. Coli Thymidylate Synthase Y209w Variant In Complex With Substrate And A Cofactor Analog" . . . . . 99.62 264 99.62 100.00 0.00e+00 . . . . 19082 1 63 no PDB 4ISK . "Crystal Structure Of E.coli Thymidylate Synthase With Dump And The Bgc 945 Inhibitor" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 64 no PDB 4KNZ . "Thymidylate Synthase Ternary Complex With Dump And Cb3717" . . . . . 99.62 264 100.00 100.00 0.00e+00 . . . . 19082 1 65 no PDB 4LRR . "Ternary Complex Between E. Coli Thymidylate Synthase, Dump, And F9" . . . . . 100.00 265 99.62 99.62 0.00e+00 . . . . 19082 1 66 no DBJ BAB37107 . "thymidylate synthetase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 67 no DBJ BAE76896 . "thymidylate synthetase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 68 no DBJ BAG78608 . "thymidylate synthase [Escherichia coli SE11]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 69 no DBJ BAI27090 . "thymidylate synthetase ThyA [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 70 no DBJ BAI32133 . "thymidylate synthetase ThyA [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 71 no EMBL CAA27600 . "thyA (C-terminal) [Escherichia coli]" . . . . . 76.52 202 100.00 100.00 1.32e-148 . . . . 19082 1 72 no EMBL CAP77283 . "Thymidylate synthase [Escherichia coli LF82]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 73 no EMBL CAQ33153 . "thymidylate synthase [Escherichia coli BL21(DE3)]" . . . . . 100.00 264 99.62 99.62 0.00e+00 . . . . 19082 1 74 no EMBL CAQ90255 . "thymidylate synthetase [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 264 99.24 99.62 0.00e+00 . . . . 19082 1 75 no EMBL CAQ99753 . "thymidylate synthetase [Escherichia coli IAI1]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 76 no GB AAA24675 . "thymidylate synthase [Escherichia coli]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 77 no GB AAB40474 . "thymidylate synthetase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 264 99.62 99.62 0.00e+00 . . . . 19082 1 78 no GB AAC75866 . "thymidylate synthetase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 79 no GB AAG57938 . "thymidylate synthetase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 80 no GB AAN41256 . "mutant thymidilate synthetase [Escherichia coli]" . . . . . 100.00 264 99.62 99.62 0.00e+00 . . . . 19082 1 81 no REF NP_311711 . "thymidylate synthase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 82 no REF NP_417304 . "thymidylate synthetase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 83 no REF NP_708616 . "thymidylate synthase [Shigella flexneri 2a str. 301]" . . . . . 100.00 264 99.62 100.00 0.00e+00 . . . . 19082 1 84 no REF WP_000607253 . "thymidylate synthase, partial [Escherichia coli]" . . . . . 93.56 247 100.00 100.00 0.00e+00 . . . . 19082 1 85 no REF WP_000816225 . "thymidylate synthase [Escherichia coli]" . . . . . 100.00 264 99.62 99.62 0.00e+00 . . . . 19082 1 86 no SP A1AF39 . "RecName: Full=Thymidylate synthase; Short=TS; Short=TSase" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 87 no SP A7ZQT3 . "RecName: Full=Thymidylate synthase; Short=TS; Short=TSase" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 1 88 no SP A8A3W0 . "RecName: Full=Thymidylate synthase; Short=TS; Short=TSase" . . . . . 100.00 264 99.62 100.00 0.00e+00 . . . . 19082 1 89 no SP B1IU17 . "RecName: Full=Thymidylate synthase; Short=TS; Short=TSase" . . . . . 100.00 264 99.62 100.00 0.00e+00 . . . . 19082 1 90 no SP B7LF04 . "RecName: Full=Thymidylate synthase; Short=TS; Short=TSase" . . . . . 100.00 264 100.00 100.00 0.00e+00 . . . . 19082 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 1 MET . 19082 1 2 2 LYS . 19082 1 3 3 GLN . 19082 1 4 4 TYR . 19082 1 5 5 LEU . 19082 1 6 6 GLU . 19082 1 7 7 LEU . 19082 1 8 8 MET . 19082 1 9 9 GLN . 19082 1 10 10 LYS . 19082 1 11 11 VAL . 19082 1 12 12 LEU . 19082 1 13 13 ASP . 19082 1 14 14 GLU . 19082 1 15 15 GLY . 19082 1 16 16 THR . 19082 1 17 17 GLN . 19082 1 18 18 LYS . 19082 1 19 19 ASN . 19082 1 20 20 ASP . 19082 1 21 21 ARG . 19082 1 22 22 THR . 19082 1 23 23 GLY . 19082 1 24 24 THR . 19082 1 25 25 GLY . 19082 1 26 26 THR . 19082 1 27 27 LEU . 19082 1 28 28 SER . 19082 1 29 29 ILE . 19082 1 30 30 PHE . 19082 1 31 31 GLY . 19082 1 32 32 HIS . 19082 1 33 33 GLN . 19082 1 34 34 MET . 19082 1 35 35 ARG . 19082 1 36 36 PHE . 19082 1 37 37 ASN . 19082 1 38 38 LEU . 19082 1 39 39 GLN . 19082 1 40 40 ASP . 19082 1 41 41 GLY . 19082 1 42 42 PHE . 19082 1 43 43 PRO . 19082 1 44 44 LEU . 19082 1 45 45 VAL . 19082 1 46 46 THR . 19082 1 47 47 THR . 19082 1 48 48 LYS . 19082 1 49 49 ARG . 19082 1 50 50 CYS . 19082 1 51 51 HIS . 19082 1 52 52 LEU . 19082 1 53 53 ARG . 19082 1 54 54 SER . 19082 1 55 55 ILE . 19082 1 56 56 ILE . 19082 1 57 57 HIS . 19082 1 58 58 GLU . 19082 1 59 59 LEU . 19082 1 60 60 LEU . 19082 1 61 61 TRP . 19082 1 62 62 PHE . 19082 1 63 63 LEU . 19082 1 64 64 GLN . 19082 1 65 65 GLY . 19082 1 66 66 ASP . 19082 1 67 67 THR . 19082 1 68 68 ASN . 19082 1 69 69 ILE . 19082 1 70 70 ALA . 19082 1 71 71 TYR . 19082 1 72 72 LEU . 19082 1 73 73 HIS . 19082 1 74 74 GLU . 19082 1 75 75 ASN . 19082 1 76 76 ASN . 19082 1 77 77 VAL . 19082 1 78 78 THR . 19082 1 79 79 ILE . 19082 1 80 80 TRP . 19082 1 81 81 ASP . 19082 1 82 82 GLU . 19082 1 83 83 TRP . 19082 1 84 84 ALA . 19082 1 85 85 ASP . 19082 1 86 86 GLU . 19082 1 87 87 ASN . 19082 1 88 88 GLY . 19082 1 89 89 ASP . 19082 1 90 90 LEU . 19082 1 91 91 GLY . 19082 1 92 92 PRO . 19082 1 93 93 VAL . 19082 1 94 94 TYR . 19082 1 95 95 GLY . 19082 1 96 96 LYS . 19082 1 97 97 GLN . 19082 1 98 98 TRP . 19082 1 99 99 ARG . 19082 1 100 100 ALA . 19082 1 101 101 TRP . 19082 1 102 102 PRO . 19082 1 103 103 THR . 19082 1 104 104 PRO . 19082 1 105 105 ASP . 19082 1 106 106 GLY . 19082 1 107 107 ARG . 19082 1 108 108 HIS . 19082 1 109 109 ILE . 19082 1 110 110 ASP . 19082 1 111 111 GLN . 19082 1 112 112 ILE . 19082 1 113 113 THR . 19082 1 114 114 THR . 19082 1 115 115 VAL . 19082 1 116 116 LEU . 19082 1 117 117 ASN . 19082 1 118 118 GLN . 19082 1 119 119 LEU . 19082 1 120 120 LYS . 19082 1 121 121 ASN . 19082 1 122 122 ASP . 19082 1 123 123 PRO . 19082 1 124 124 ASP . 19082 1 125 125 SER . 19082 1 126 126 ARG . 19082 1 127 127 ARG . 19082 1 128 128 ILE . 19082 1 129 129 ILE . 19082 1 130 130 VAL . 19082 1 131 131 SER . 19082 1 132 132 ALA . 19082 1 133 133 TRP . 19082 1 134 134 ASN . 19082 1 135 135 VAL . 19082 1 136 136 GLY . 19082 1 137 137 GLU . 19082 1 138 138 LEU . 19082 1 139 139 ASP . 19082 1 140 140 LYS . 19082 1 141 141 MET . 19082 1 142 142 ALA . 19082 1 143 143 LEU . 19082 1 144 144 ALA . 19082 1 145 145 PRO . 19082 1 146 146 CYS . 19082 1 147 147 HIS . 19082 1 148 148 ALA . 19082 1 149 149 PHE . 19082 1 150 150 PHE . 19082 1 151 151 GLN . 19082 1 152 152 PHE . 19082 1 153 153 TYR . 19082 1 154 154 VAL . 19082 1 155 155 ALA . 19082 1 156 156 ASP . 19082 1 157 157 GLY . 19082 1 158 158 LYS . 19082 1 159 159 LEU . 19082 1 160 160 SER . 19082 1 161 161 CYS . 19082 1 162 162 GLN . 19082 1 163 163 LEU . 19082 1 164 164 TYR . 19082 1 165 165 GLN . 19082 1 166 166 ARG . 19082 1 167 167 SER . 19082 1 168 168 CYS . 19082 1 169 169 ASP . 19082 1 170 170 VAL . 19082 1 171 171 PHE . 19082 1 172 172 LEU . 19082 1 173 173 GLY . 19082 1 174 174 LEU . 19082 1 175 175 PRO . 19082 1 176 176 PHE . 19082 1 177 177 ASN . 19082 1 178 178 ILE . 19082 1 179 179 ALA . 19082 1 180 180 SER . 19082 1 181 181 TYR . 19082 1 182 182 ALA . 19082 1 183 183 LEU . 19082 1 184 184 LEU . 19082 1 185 185 VAL . 19082 1 186 186 HIS . 19082 1 187 187 MET . 19082 1 188 188 MET . 19082 1 189 189 ALA . 19082 1 190 190 GLN . 19082 1 191 191 GLN . 19082 1 192 192 CYS . 19082 1 193 193 ASP . 19082 1 194 194 LEU . 19082 1 195 195 GLU . 19082 1 196 196 VAL . 19082 1 197 197 GLY . 19082 1 198 198 ASP . 19082 1 199 199 PHE . 19082 1 200 200 VAL . 19082 1 201 201 TRP . 19082 1 202 202 THR . 19082 1 203 203 GLY . 19082 1 204 204 GLY . 19082 1 205 205 ASP . 19082 1 206 206 THR . 19082 1 207 207 HIS . 19082 1 208 208 LEU . 19082 1 209 209 TYR . 19082 1 210 210 SER . 19082 1 211 211 ASN . 19082 1 212 212 HIS . 19082 1 213 213 MET . 19082 1 214 214 ASP . 19082 1 215 215 GLN . 19082 1 216 216 THR . 19082 1 217 217 HIS . 19082 1 218 218 LEU . 19082 1 219 219 GLN . 19082 1 220 220 LEU . 19082 1 221 221 SER . 19082 1 222 222 ARG . 19082 1 223 223 GLU . 19082 1 224 224 PRO . 19082 1 225 225 ARG . 19082 1 226 226 PRO . 19082 1 227 227 LEU . 19082 1 228 228 PRO . 19082 1 229 229 LYS . 19082 1 230 230 LEU . 19082 1 231 231 ILE . 19082 1 232 232 ILE . 19082 1 233 233 LYS . 19082 1 234 234 ARG . 19082 1 235 235 LYS . 19082 1 236 236 PRO . 19082 1 237 237 GLU . 19082 1 238 238 SER . 19082 1 239 239 ILE . 19082 1 240 240 PHE . 19082 1 241 241 ASP . 19082 1 242 242 TYR . 19082 1 243 243 ARG . 19082 1 244 244 PHE . 19082 1 245 245 GLU . 19082 1 246 246 ASP . 19082 1 247 247 PHE . 19082 1 248 248 GLU . 19082 1 249 249 ILE . 19082 1 250 250 GLU . 19082 1 251 251 GLY . 19082 1 252 252 TYR . 19082 1 253 253 ASP . 19082 1 254 254 PRO . 19082 1 255 255 HIS . 19082 1 256 256 PRO . 19082 1 257 257 GLY . 19082 1 258 258 ILE . 19082 1 259 259 LYS . 19082 1 260 260 ALA . 19082 1 261 261 PRO . 19082 1 262 262 VAL . 19082 1 263 263 ALA . 19082 1 264 264 ILE . 19082 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19082 1 . LYS 2 2 19082 1 . GLN 3 3 19082 1 . TYR 4 4 19082 1 . LEU 5 5 19082 1 . GLU 6 6 19082 1 . LEU 7 7 19082 1 . MET 8 8 19082 1 . GLN 9 9 19082 1 . LYS 10 10 19082 1 . VAL 11 11 19082 1 . LEU 12 12 19082 1 . ASP 13 13 19082 1 . GLU 14 14 19082 1 . GLY 15 15 19082 1 . THR 16 16 19082 1 . GLN 17 17 19082 1 . LYS 18 18 19082 1 . ASN 19 19 19082 1 . ASP 20 20 19082 1 . ARG 21 21 19082 1 . THR 22 22 19082 1 . GLY 23 23 19082 1 . THR 24 24 19082 1 . GLY 25 25 19082 1 . THR 26 26 19082 1 . LEU 27 27 19082 1 . SER 28 28 19082 1 . ILE 29 29 19082 1 . PHE 30 30 19082 1 . GLY 31 31 19082 1 . HIS 32 32 19082 1 . GLN 33 33 19082 1 . MET 34 34 19082 1 . ARG 35 35 19082 1 . PHE 36 36 19082 1 . ASN 37 37 19082 1 . LEU 38 38 19082 1 . GLN 39 39 19082 1 . ASP 40 40 19082 1 . GLY 41 41 19082 1 . PHE 42 42 19082 1 . PRO 43 43 19082 1 . LEU 44 44 19082 1 . VAL 45 45 19082 1 . THR 46 46 19082 1 . THR 47 47 19082 1 . LYS 48 48 19082 1 . ARG 49 49 19082 1 . CYS 50 50 19082 1 . HIS 51 51 19082 1 . LEU 52 52 19082 1 . ARG 53 53 19082 1 . SER 54 54 19082 1 . ILE 55 55 19082 1 . ILE 56 56 19082 1 . HIS 57 57 19082 1 . GLU 58 58 19082 1 . LEU 59 59 19082 1 . LEU 60 60 19082 1 . TRP 61 61 19082 1 . PHE 62 62 19082 1 . LEU 63 63 19082 1 . GLN 64 64 19082 1 . GLY 65 65 19082 1 . ASP 66 66 19082 1 . THR 67 67 19082 1 . ASN 68 68 19082 1 . ILE 69 69 19082 1 . ALA 70 70 19082 1 . TYR 71 71 19082 1 . LEU 72 72 19082 1 . HIS 73 73 19082 1 . GLU 74 74 19082 1 . ASN 75 75 19082 1 . ASN 76 76 19082 1 . VAL 77 77 19082 1 . THR 78 78 19082 1 . ILE 79 79 19082 1 . TRP 80 80 19082 1 . ASP 81 81 19082 1 . GLU 82 82 19082 1 . TRP 83 83 19082 1 . ALA 84 84 19082 1 . ASP 85 85 19082 1 . GLU 86 86 19082 1 . ASN 87 87 19082 1 . GLY 88 88 19082 1 . ASP 89 89 19082 1 . LEU 90 90 19082 1 . GLY 91 91 19082 1 . PRO 92 92 19082 1 . VAL 93 93 19082 1 . TYR 94 94 19082 1 . GLY 95 95 19082 1 . LYS 96 96 19082 1 . GLN 97 97 19082 1 . TRP 98 98 19082 1 . ARG 99 99 19082 1 . ALA 100 100 19082 1 . TRP 101 101 19082 1 . PRO 102 102 19082 1 . THR 103 103 19082 1 . PRO 104 104 19082 1 . ASP 105 105 19082 1 . GLY 106 106 19082 1 . ARG 107 107 19082 1 . HIS 108 108 19082 1 . ILE 109 109 19082 1 . ASP 110 110 19082 1 . GLN 111 111 19082 1 . ILE 112 112 19082 1 . THR 113 113 19082 1 . THR 114 114 19082 1 . VAL 115 115 19082 1 . LEU 116 116 19082 1 . ASN 117 117 19082 1 . GLN 118 118 19082 1 . LEU 119 119 19082 1 . LYS 120 120 19082 1 . ASN 121 121 19082 1 . ASP 122 122 19082 1 . PRO 123 123 19082 1 . ASP 124 124 19082 1 . SER 125 125 19082 1 . ARG 126 126 19082 1 . ARG 127 127 19082 1 . ILE 128 128 19082 1 . ILE 129 129 19082 1 . VAL 130 130 19082 1 . SER 131 131 19082 1 . ALA 132 132 19082 1 . TRP 133 133 19082 1 . ASN 134 134 19082 1 . VAL 135 135 19082 1 . GLY 136 136 19082 1 . GLU 137 137 19082 1 . LEU 138 138 19082 1 . ASP 139 139 19082 1 . LYS 140 140 19082 1 . MET 141 141 19082 1 . ALA 142 142 19082 1 . LEU 143 143 19082 1 . ALA 144 144 19082 1 . PRO 145 145 19082 1 . CYS 146 146 19082 1 . HIS 147 147 19082 1 . ALA 148 148 19082 1 . PHE 149 149 19082 1 . PHE 150 150 19082 1 . GLN 151 151 19082 1 . PHE 152 152 19082 1 . TYR 153 153 19082 1 . VAL 154 154 19082 1 . ALA 155 155 19082 1 . ASP 156 156 19082 1 . GLY 157 157 19082 1 . LYS 158 158 19082 1 . LEU 159 159 19082 1 . SER 160 160 19082 1 . CYS 161 161 19082 1 . GLN 162 162 19082 1 . LEU 163 163 19082 1 . TYR 164 164 19082 1 . GLN 165 165 19082 1 . ARG 166 166 19082 1 . SER 167 167 19082 1 . CYS 168 168 19082 1 . ASP 169 169 19082 1 . VAL 170 170 19082 1 . PHE 171 171 19082 1 . LEU 172 172 19082 1 . GLY 173 173 19082 1 . LEU 174 174 19082 1 . PRO 175 175 19082 1 . PHE 176 176 19082 1 . ASN 177 177 19082 1 . ILE 178 178 19082 1 . ALA 179 179 19082 1 . SER 180 180 19082 1 . TYR 181 181 19082 1 . ALA 182 182 19082 1 . LEU 183 183 19082 1 . LEU 184 184 19082 1 . VAL 185 185 19082 1 . HIS 186 186 19082 1 . MET 187 187 19082 1 . MET 188 188 19082 1 . ALA 189 189 19082 1 . GLN 190 190 19082 1 . GLN 191 191 19082 1 . CYS 192 192 19082 1 . ASP 193 193 19082 1 . LEU 194 194 19082 1 . GLU 195 195 19082 1 . VAL 196 196 19082 1 . GLY 197 197 19082 1 . ASP 198 198 19082 1 . PHE 199 199 19082 1 . VAL 200 200 19082 1 . TRP 201 201 19082 1 . THR 202 202 19082 1 . GLY 203 203 19082 1 . GLY 204 204 19082 1 . ASP 205 205 19082 1 . THR 206 206 19082 1 . HIS 207 207 19082 1 . LEU 208 208 19082 1 . TYR 209 209 19082 1 . SER 210 210 19082 1 . ASN 211 211 19082 1 . HIS 212 212 19082 1 . MET 213 213 19082 1 . ASP 214 214 19082 1 . GLN 215 215 19082 1 . THR 216 216 19082 1 . HIS 217 217 19082 1 . LEU 218 218 19082 1 . GLN 219 219 19082 1 . LEU 220 220 19082 1 . SER 221 221 19082 1 . ARG 222 222 19082 1 . GLU 223 223 19082 1 . PRO 224 224 19082 1 . ARG 225 225 19082 1 . PRO 226 226 19082 1 . LEU 227 227 19082 1 . PRO 228 228 19082 1 . LYS 229 229 19082 1 . LEU 230 230 19082 1 . ILE 231 231 19082 1 . ILE 232 232 19082 1 . LYS 233 233 19082 1 . ARG 234 234 19082 1 . LYS 235 235 19082 1 . PRO 236 236 19082 1 . GLU 237 237 19082 1 . SER 238 238 19082 1 . ILE 239 239 19082 1 . PHE 240 240 19082 1 . ASP 241 241 19082 1 . TYR 242 242 19082 1 . ARG 243 243 19082 1 . PHE 244 244 19082 1 . GLU 245 245 19082 1 . ASP 246 246 19082 1 . PHE 247 247 19082 1 . GLU 248 248 19082 1 . ILE 249 249 19082 1 . GLU 250 250 19082 1 . GLY 251 251 19082 1 . TYR 252 252 19082 1 . ASP 253 253 19082 1 . PRO 254 254 19082 1 . HIS 255 255 19082 1 . PRO 256 256 19082 1 . GLY 257 257 19082 1 . ILE 258 258 19082 1 . LYS 259 259 19082 1 . ALA 260 260 19082 1 . PRO 261 261 19082 1 . VAL 262 262 19082 1 . ALA 263 263 19082 1 . ILE 264 264 19082 1 stop_ save_ save_entity_C2F _Entity.Sf_category entity _Entity.Sf_framecode entity_C2F _Entity.Entry_ID 19082 _Entity.ID 2 _Entity.BMRB_code C2F _Entity.Name '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID' _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 C2F _Entity.Nonpolymer_comp_label $chem_comp_C2F _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 459.456 _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 '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID' BMRB 19082 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID' BMRB 19082 2 C2F 'Three letter code' 19082 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 C2F $chem_comp_C2F 19082 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 C2F C 19082 2 2 1 C2F C11 19082 2 3 1 C2F C12 19082 2 4 1 C2F C13 19082 2 5 1 C2F C14 19082 2 6 1 C2F C15 19082 2 7 1 C2F C16 19082 2 8 1 C2F C17 19082 2 9 1 C2F C2 19082 2 10 1 C2F C4 19082 2 11 1 C2F C4A 19082 2 12 1 C2F C6 19082 2 13 1 C2F C7 19082 2 14 1 C2F C8A 19082 2 15 1 C2F C9 19082 2 16 1 C2F CA 19082 2 17 1 C2F CB 19082 2 18 1 C2F CD 19082 2 19 1 C2F CG 19082 2 20 1 C2F CT 19082 2 21 1 C2F H111 19082 2 22 1 C2F H112 19082 2 23 1 C2F H113 19082 2 24 1 C2F H13 19082 2 25 1 C2F H14 19082 2 26 1 C2F H16 19082 2 27 1 C2F H17 19082 2 28 1 C2F H6 19082 2 29 1 C2F H71 19082 2 30 1 C2F H72 19082 2 31 1 C2F H91 19082 2 32 1 C2F H92 19082 2 33 1 C2F HA 19082 2 34 1 C2F HB1 19082 2 35 1 C2F HB2 19082 2 36 1 C2F HG1 19082 2 37 1 C2F HG2 19082 2 38 1 C2F HN 19082 2 39 1 C2F HN1 19082 2 40 1 C2F HN21 19082 2 41 1 C2F HN22 19082 2 42 1 C2F HN3 19082 2 43 1 C2F HN8 19082 2 44 1 C2F HO2 19082 2 45 1 C2F HOE2 19082 2 46 1 C2F N 19082 2 47 1 C2F N1 19082 2 48 1 C2F N10 19082 2 49 1 C2F N3 19082 2 50 1 C2F N5 19082 2 51 1 C2F N8 19082 2 52 1 C2F NA2 19082 2 53 1 C2F O 19082 2 54 1 C2F O1 19082 2 55 1 C2F O2 19082 2 56 1 C2F O4 19082 2 57 1 C2F OE1 19082 2 58 1 C2F OE2 19082 2 stop_ save_ save_entity_UFP _Entity.Sf_category entity _Entity.Sf_framecode entity_UFP _Entity.Entry_ID 19082 _Entity.ID 3 _Entity.BMRB_code UFP _Entity.Name 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE _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 UFP _Entity.Nonpolymer_comp_label $chem_comp_UFP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 326.172 _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 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE BMRB 19082 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE BMRB 19082 3 UFP 'Three letter code' 19082 3 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 UFP $chem_comp_UFP 19082 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 UFP C1' 19082 3 2 1 UFP C2 19082 3 3 1 UFP C2' 19082 3 4 1 UFP C3' 19082 3 5 1 UFP C4 19082 3 6 1 UFP C4' 19082 3 7 1 UFP C5 19082 3 8 1 UFP C5' 19082 3 9 1 UFP C6 19082 3 10 1 UFP F5 19082 3 11 1 UFP H1' 19082 3 12 1 UFP H2'1 19082 3 13 1 UFP H2'2 19082 3 14 1 UFP H3' 19082 3 15 1 UFP H4' 19082 3 16 1 UFP H5'1 19082 3 17 1 UFP H5'2 19082 3 18 1 UFP H6 19082 3 19 1 UFP HN3 19082 3 20 1 UFP HO3' 19082 3 21 1 UFP HOP2 19082 3 22 1 UFP HOP3 19082 3 23 1 UFP N1 19082 3 24 1 UFP N3 19082 3 25 1 UFP O1P 19082 3 26 1 UFP O2 19082 3 27 1 UFP O2P 19082 3 28 1 UFP O3' 19082 3 29 1 UFP O3P 19082 3 30 1 UFP O4 19082 3 31 1 UFP O4' 19082 3 32 1 UFP O5' 19082 3 33 1 UFP P 19082 3 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 19082 _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 $thymidylate_synthase . 562 organism . 'Escherichia coli' Enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19082 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 19082 _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 $thymidylate_synthase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 19082 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_C2F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_C2F _Chem_comp.Entry_ID 19082 _Chem_comp.ID C2F _Chem_comp.Provenance PDB _Chem_comp.Name '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code C2F _Chem_comp.PDB_code C2F _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code C2F _Chem_comp.Number_atoms_all 58 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H25 N7 O6' _Chem_comp.Formula_weight 459.456 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1TSN _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 CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 19082 C2F C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19082 C2F CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N SMILES_CANONICAL CACTVS 3.341 19082 C2F CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N SMILES CACTVS 3.341 19082 C2F InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 InChI InChI 1.03 19082 C2F O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O SMILES ACDLabs 10.04 19082 C2F ZNOVTXRBGFNYRX-STQMWFEESA-N InChIKey InChI 1.03 19082 C2F 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)-2-[[4-[[(5R,6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19082 C2F 'N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19082 C2F 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 41.885 . -19.555 . 41.676 . 2.193 -0.890 5.344 1 . 19082 C2F C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 43.246 . -19.659 . 41.896 . 2.696 0.290 5.636 2 . 19082 C2F NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 43.759 . -20.149 . 43.086 . 4.036 0.397 5.911 3 . 19082 C2F N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 44.182 . -19.300 . 40.929 . 1.921 1.408 5.666 4 . 19082 C2F C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 43.756 . -18.795 . 39.647 . 0.599 1.326 5.401 5 . 19082 C2F O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 44.511 . -18.460 . 38.738 . -0.106 2.323 5.427 6 . 19082 C2F C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 42.261 . -18.689 . 39.454 . 0.057 0.073 5.095 7 . 19082 C2F N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 41.681 . -18.175 . 38.230 . -1.320 -0.072 4.821 8 . 19082 C2F C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 40.431 . -18.623 . 37.844 . -1.778 -1.309 4.168 9 . 19082 C2F C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 39.455 . -18.545 . 38.977 . -1.080 -2.494 4.852 10 . 19082 C2F N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 40.006 . -18.985 . 40.261 . 0.372 -2.285 4.770 11 . 19082 C2F C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 41.383 . -19.063 . 40.465 . 0.891 -1.037 5.075 12 . 19082 C2F C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 40.431 . -20.027 . 37.184 . -1.410 -1.277 2.684 13 . 19082 C2F N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 41.464 . -19.903 . 36.079 . -2.053 -0.125 2.046 14 . 19082 C2F C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 42.010 . -16.829 . 37.744 . -2.270 0.985 5.173 15 . 19082 C2F C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 44.279 . -23.087 . 35.502 . -1.486 0.588 -2.014 16 . 19082 C2F C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 43.424 . -23.055 . 36.613 . -2.289 1.447 -1.257 17 . 19082 C2F C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 42.527 . -22.029 . 36.815 . -2.475 1.208 0.085 18 . 19082 C2F C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 42.450 . -20.958 . 35.893 . -1.863 0.113 0.689 19 . 19082 C2F C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 43.289 . -20.999 . 34.742 . -1.058 -0.740 -0.060 20 . 19082 C2F C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 44.193 . -22.007 . 34.573 . -0.874 -0.509 -1.404 21 . 19082 C2F C C C C . C . . N 0 . . . 1 no no . . . . 45.270 . -24.231 . 35.271 . -1.286 0.841 -3.453 22 . 19082 C2F O O O O . O . . N 0 . . . 1 no no . . . . 45.294 . -25.154 . 36.120 . -1.819 1.797 -3.983 23 . 19082 C2F N N N N . N . . N 0 . . . 1 no no . . . . 46.083 . -24.157 . 34.127 . -0.511 0.013 -4.181 24 . 19082 C2F CA CA CA CA . C . . S 0 . . . 1 no no . . . . 46.953 . -25.334 . 34.035 . -0.312 0.264 -5.611 25 . 19082 C2F CB CB CB CB . C . . N 0 . . . 1 no no . . . . 46.351 . -26.221 . 32.922 . 1.064 -0.252 -6.033 26 . 19082 C2F CG CG CG CG . C . . N 0 . . . 1 no no . . . . 45.400 . -25.909 . 31.744 . 2.148 0.472 -5.232 27 . 19082 C2F CD CD CD CD . C . . N 0 . . . 1 no no . . . . 44.367 . -27.092 . 31.617 . 3.504 -0.036 -5.647 28 . 19082 C2F OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 44.879 . -28.250 . 31.716 . 3.594 -0.891 -6.497 29 . 19082 C2F OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 43.163 . -26.783 . 31.532 . 4.612 0.459 -5.074 30 . 19082 C2F CT CT CT CT . C . . N 0 . . . 1 no no . . . . 48.341 . -24.804 . 33.756 . -1.380 -0.448 -6.400 31 . 19082 C2F O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 48.332 . -23.604 . 33.391 . -1.756 0.004 -7.454 32 . 19082 C2F O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 49.284 . -25.599 . 33.883 . -1.912 -1.588 -5.931 33 . 19082 C2F HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 44.763 . -20.225 . 43.248 . 4.599 -0.392 5.893 34 . 19082 C2F HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 43.345 . -21.067 . 43.249 . 4.420 1.261 6.124 35 . 19082 C2F HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 45.170 . -19.405 . 41.157 . 2.319 2.267 5.879 36 . 19082 C2F H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 40.098 . -17.926 . 37.039 . -2.859 -1.405 4.278 37 . 19082 C2F H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 39.032 . -17.516 . 39.062 . -1.385 -2.547 5.897 38 . 19082 C2F H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 38.524 . -19.109 . 38.734 . -1.347 -3.420 4.343 39 . 19082 C2F HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 39.601 . -19.894 . 40.483 . 0.959 -3.011 4.507 40 . 19082 C2F H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 40.612 . -20.869 . 37.892 . -0.328 -1.193 2.579 41 . 19082 C2F H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 39.428 . -20.375 . 36.841 . -1.751 -2.195 2.205 42 . 19082 C2F HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 41.955 . -19.016 . 36.191 . -2.610 0.470 2.570 43 . 19082 C2F H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 41.563 . -16.433 . 36.802 . -2.056 1.877 4.585 44 . 19082 C2F H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 41.792 . -16.102 . 38.561 . -3.285 0.646 4.963 45 . 19082 C2F H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . 43.119 . -16.752 . 37.660 . -2.178 1.219 6.234 46 . 19082 C2F H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 43.458 . -23.868 . 37.357 . -2.764 2.296 -1.725 47 . 19082 C2F H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 41.877 . -22.064 . 37.705 . -3.095 1.870 0.670 48 . 19082 C2F H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 43.237 . -20.225 . 33.957 . -0.585 -1.588 0.411 49 . 19082 C2F H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 44.851 . -21.949 . 33.689 . -0.253 -1.174 -1.986 50 . 19082 C2F HN HN HN HN . H . . N 0 . . . 1 no no . . . . 46.047 . -23.376 . 33.470 . -0.085 -0.749 -3.759 51 . 19082 C2F HA HA HA HA . H . . N 0 . . . 1 no no . . . . 47.023 . -25.964 . 34.951 . -0.373 1.335 -5.804 52 . 19082 C2F HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 47.236 . -26.700 . 32.442 . 1.125 -1.323 -5.840 53 . 19082 C2F HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 45.846 . -27.049 . 33.472 . 1.212 -0.065 -7.096 54 . 19082 C2F HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 44.904 . -24.915 . 31.843 . 2.087 1.543 -5.425 55 . 19082 C2F HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 45.945 . -25.711 . 30.792 . 2.000 0.285 -4.168 56 . 19082 C2F HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 42.540 . -27.496 . 31.455 . 5.482 0.132 -5.340 57 . 19082 C2F HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 50.156 . -25.265 . 33.707 . -2.597 -2.046 -6.437 58 . 19082 C2F stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N1 C2 yes N 1 . 19082 C2F 2 . SING N1 C8A yes N 2 . 19082 C2F 3 . SING C2 NA2 no N 3 . 19082 C2F 4 . SING C2 N3 yes N 4 . 19082 C2F 5 . SING NA2 HN21 no N 5 . 19082 C2F 6 . SING NA2 HN22 no N 6 . 19082 C2F 7 . SING N3 C4 yes N 7 . 19082 C2F 8 . SING N3 HN3 no N 8 . 19082 C2F 9 . DOUB C4 O4 no N 9 . 19082 C2F 10 . SING C4 C4A yes N 10 . 19082 C2F 11 . SING C4A N5 no N 11 . 19082 C2F 12 . DOUB C4A C8A yes N 12 . 19082 C2F 13 . SING N5 C6 no N 13 . 19082 C2F 14 . SING N5 C11 no N 14 . 19082 C2F 15 . SING C6 C7 no N 15 . 19082 C2F 16 . SING C6 C9 no N 16 . 19082 C2F 17 . SING C6 H6 no N 17 . 19082 C2F 18 . SING C7 N8 no N 18 . 19082 C2F 19 . SING C7 H71 no N 19 . 19082 C2F 20 . SING C7 H72 no N 20 . 19082 C2F 21 . SING N8 C8A no N 21 . 19082 C2F 22 . SING N8 HN8 no N 22 . 19082 C2F 23 . SING C9 N10 no N 23 . 19082 C2F 24 . SING C9 H91 no N 24 . 19082 C2F 25 . SING C9 H92 no N 25 . 19082 C2F 26 . SING N10 C15 no N 26 . 19082 C2F 27 . SING N10 HN1 no N 27 . 19082 C2F 28 . SING C11 H111 no N 28 . 19082 C2F 29 . SING C11 H112 no N 29 . 19082 C2F 30 . SING C11 H113 no N 30 . 19082 C2F 31 . DOUB C12 C13 yes N 31 . 19082 C2F 32 . SING C12 C17 yes N 32 . 19082 C2F 33 . SING C12 C no N 33 . 19082 C2F 34 . SING C13 C14 yes N 34 . 19082 C2F 35 . SING C13 H13 no N 35 . 19082 C2F 36 . DOUB C14 C15 yes N 36 . 19082 C2F 37 . SING C14 H14 no N 37 . 19082 C2F 38 . SING C15 C16 yes N 38 . 19082 C2F 39 . DOUB C16 C17 yes N 39 . 19082 C2F 40 . SING C16 H16 no N 40 . 19082 C2F 41 . SING C17 H17 no N 41 . 19082 C2F 42 . DOUB C O no N 42 . 19082 C2F 43 . SING C N no N 43 . 19082 C2F 44 . SING N CA no N 44 . 19082 C2F 45 . SING N HN no N 45 . 19082 C2F 46 . SING CA CB no N 46 . 19082 C2F 47 . SING CA CT no N 47 . 19082 C2F 48 . SING CA HA no N 48 . 19082 C2F 49 . SING CB CG no N 49 . 19082 C2F 50 . SING CB HB1 no N 50 . 19082 C2F 51 . SING CB HB2 no N 51 . 19082 C2F 52 . SING CG CD no N 52 . 19082 C2F 53 . SING CG HG1 no N 53 . 19082 C2F 54 . SING CG HG2 no N 54 . 19082 C2F 55 . DOUB CD OE1 no N 55 . 19082 C2F 56 . SING CD OE2 no N 56 . 19082 C2F 57 . SING OE2 HOE2 no N 57 . 19082 C2F 58 . DOUB CT O1 no N 58 . 19082 C2F 59 . SING CT O2 no N 59 . 19082 C2F 60 . SING O2 HO2 no N 60 . 19082 C2F stop_ save_ save_chem_comp_UFP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UFP _Chem_comp.Entry_ID 19082 _Chem_comp.ID UFP _Chem_comp.Provenance PDB _Chem_comp.Name 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code UFP _Chem_comp.PDB_code UFP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code UFP _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 F N2 O8 P' _Chem_comp.Formula_weight 326.172 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1TSN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19082 UFP C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19082 UFP FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 19082 UFP HFEKDTCAMMOLQP-RRKCRQDMSA-N InChIKey InChI 1.03 19082 UFP InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 InChI InChI 1.03 19082 UFP O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 19082 UFP O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O SMILES CACTVS 3.341 19082 UFP 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 '2'-deoxy-5-fluorouridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 19082 UFP '[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19082 UFP 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 43.446 . -15.246 . 39.904 . 0.363 0.246 2.234 1 . 19082 UFP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 44.356 . -14.798 . 38.984 . -0.307 -0.920 2.249 2 . 19082 UFP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 43.947 . -14.428 . 37.710 . -1.058 -1.273 3.308 3 . 19082 UFP C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 42.653 . -14.508 . 37.220 . -1.159 -0.453 4.374 4 . 19082 UFP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 41.580 . -15.446 . 38.040 . -0.463 0.781 4.370 5 . 19082 UFP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 41.942 . -15.243 . 39.594 . 0.287 1.108 3.296 6 . 19082 UFP O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 45.555 . -14.691 . 39.202 . -0.226 -1.670 1.295 7 . 19082 UFP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 42.326 . -14.062 . 36.106 . -1.843 -0.770 5.331 8 . 19082 UFP F5 F5 F5 F5 . F . . N 0 . . . 1 no no . . . . 40.310 . -15.286 . 37.713 . -0.549 1.619 5.427 9 . 19082 UFP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 43.796 . -15.776 . 41.210 . 1.177 0.600 1.068 10 . 19082 UFP C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 44.161 . -14.662 . 42.155 . 2.285 -0.452 0.847 11 . 19082 UFP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 43.829 . -15.376 . 43.471 . 2.389 -0.571 -0.690 12 . 19082 UFP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 42.563 . -16.169 . 43.183 . 1.330 0.421 -1.218 13 . 19082 UFP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 44.918 . -16.205 . 43.839 . 3.694 -0.195 -1.134 14 . 19082 UFP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 42.593 . -16.450 . 41.742 . 0.380 0.556 -0.135 15 . 19082 UFP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 41.228 . -15.432 . 43.472 . 0.640 -0.136 -2.464 16 . 19082 UFP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 41.112 . -15.299 . 44.931 . -0.381 0.767 -2.889 17 . 19082 UFP P P P P . P . . N 0 . . . 1 no no . . . . 40.682 . -13.899 . 45.544 . -1.061 0.120 -4.197 18 . 19082 UFP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 39.396 . -13.484 . 44.980 . -1.636 -1.199 -3.853 19 . 19082 UFP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 41.731 . -12.895 . 45.391 . -2.228 1.091 -4.731 20 . 19082 UFP O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . 40.662 . -14.411 . 47.027 . 0.052 -0.062 -5.345 21 . 19082 UFP HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 44.660 . -14.065 . 37.077 . -1.531 -2.120 3.304 22 . 19082 UFP H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.201 . -15.109 . 40.400 . 0.825 2.044 3.275 23 . 19082 UFP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 44.664 . -16.469 . 41.115 . 1.614 1.590 1.198 24 . 19082 UFP H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 45.190 . -14.243 . 42.059 . 1.997 -1.408 1.285 25 . 19082 UFP H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 43.665 . -13.678 . 41.982 . 3.229 -0.107 1.267 26 . 19082 UFP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 43.663 . -14.680 . 44.326 . 2.154 -1.586 -1.011 27 . 19082 UFP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 42.571 . -17.059 . 43.853 . 1.792 1.384 -1.439 28 . 19082 UFP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 44.712 . -16.647 . 44.654 . 4.313 -0.830 -0.750 29 . 19082 UFP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 41.142 . -14.457 . 42.936 . 1.373 -0.256 -3.262 30 . 19082 UFP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 40.345 . -15.929 . 43.007 . 0.196 -1.104 -2.231 31 . 19082 UFP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 41.473 . -12.057 . 45.757 . -2.608 0.668 -5.513 32 . 19082 UFP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 40.404 . -13.573 . 47.393 . 0.400 0.818 -5.540 33 . 19082 UFP 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 N1 C2 no N 1 . 19082 UFP 2 . SING N1 C6 no N 2 . 19082 UFP 3 . SING N1 C1' no N 3 . 19082 UFP 4 . SING C2 N3 no N 4 . 19082 UFP 5 . DOUB C2 O2 no N 5 . 19082 UFP 6 . SING N3 C4 no N 6 . 19082 UFP 7 . SING N3 HN3 no N 7 . 19082 UFP 8 . SING C4 C5 no N 8 . 19082 UFP 9 . DOUB C4 O4 no N 9 . 19082 UFP 10 . DOUB C5 C6 no N 10 . 19082 UFP 11 . SING C5 F5 no N 11 . 19082 UFP 12 . SING C6 H6 no N 12 . 19082 UFP 13 . SING C1' C2' no N 13 . 19082 UFP 14 . SING C1' O4' no N 14 . 19082 UFP 15 . SING C1' H1' no N 15 . 19082 UFP 16 . SING C2' C3' no N 16 . 19082 UFP 17 . SING C2' H2'1 no N 17 . 19082 UFP 18 . SING C2' H2'2 no N 18 . 19082 UFP 19 . SING C3' C4' no N 19 . 19082 UFP 20 . SING C3' O3' no N 20 . 19082 UFP 21 . SING C3' H3' no N 21 . 19082 UFP 22 . SING C4' O4' no N 22 . 19082 UFP 23 . SING C4' C5' no N 23 . 19082 UFP 24 . SING C4' H4' no N 24 . 19082 UFP 25 . SING O3' HO3' no N 25 . 19082 UFP 26 . SING C5' O5' no N 26 . 19082 UFP 27 . SING C5' H5'1 no N 27 . 19082 UFP 28 . SING C5' H5'2 no N 28 . 19082 UFP 29 . SING O5' P no N 29 . 19082 UFP 30 . DOUB P O1P no N 30 . 19082 UFP 31 . SING P O2P no N 31 . 19082 UFP 32 . SING P O3P no N 32 . 19082 UFP 33 . SING O2P HOP2 no N 33 . 19082 UFP 34 . SING O3P HOP3 no N 34 . 19082 UFP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19082 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 thymidylate_synthase 'U-[2H, 13C, 15N]' . . 1 $thymidylate_synthase . . 0.5 . . mM . . . . 19082 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19082 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19082 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19082 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 thymidylate_synthase 'U-[2H, 13C, 15N]' . . 1 $thymidylate_synthase . . 0.5 . . mM . . . . 19082 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19082 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19082 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19082 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.8% 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 thymidylate_synthase 'U-[2H, 15N]' . . 1 $thymidylate_synthase . . 0.5 . . mM . . . . 19082 3 2 D2O 'natural abundance' . . . . . . 99.8 . . % . . . . 19082 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19082 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 thymidylate_synthase U-[13C] . . 1 $thymidylate_synthase . . . . . . . . . . 19082 4 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19082 4 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19082 4 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 19082 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.175 . M 19082 1 pH 7.5 . pH 19082 1 pressure 1 . atm 19082 1 temperature 25 . K 19082 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19082 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19082 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 19082 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 19082 1 2 spectrometer_2 Varian INOVA . 700 . . . 19082 1 3 spectrometer_3 Bruker Avance . 950 . . . 19082 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 19082 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19082 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19082 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19082 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19082 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19082 1 6 '3D HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19082 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19082 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19082 1 9 '3D HMCM[CG]CBCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19082 1 10 HMCM(CGCBCA)CO no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19082 1 11 '3D [13C-F1, 13C-F2]-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19082 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19082 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19082 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19082 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19082 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19082 _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' . . . 19082 1 2 '3D HNCO' . . . 19082 1 3 '3D HN(CA)CO' . . . 19082 1 4 '3D HNCA' . . . 19082 1 5 '3D HN(CO)CA' . . . 19082 1 6 '3D HN(CA)CB' . . . 19082 1 7 '3D HN(COCA)CB' . . . 19082 1 8 '2D 1H-13C HSQC aliphatic' . . . 19082 1 9 '3D HMCM[CG]CBCA' . . . 19082 1 10 HMCM(CGCBCA)CO . . . 19082 1 11 '3D [13C-F1, 13C-F2]-edited NOESY' . . . 19082 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS C C 13 178.4014 0.11 . 1 . 12589 . . 2 LYS C . 19082 1 2 . 1 1 3 3 GLN H H 1 10.0171 0.01 . 1 . 9900 . . 3 GLN HN . 19082 1 3 . 1 1 3 3 GLN C C 13 178.5089 0.11 . 1 . 11470 . . 3 GLN C . 19082 1 4 . 1 1 3 3 GLN CA C 13 59.2444 0.11 . 1 . 9901 . . 3 GLN CA . 19082 1 5 . 1 1 3 3 GLN N N 15 116.3613 0.07 . 1 . 9902 . . 3 GLN N . 19082 1 6 . 1 1 4 4 TYR H H 1 6.8245 0.01 . 1 . 15878 . . 4 TYR HN . 19082 1 7 . 1 1 4 4 TYR C C 13 175.5143 0.11 . 1 . 11923 . . 4 TYR C . 19082 1 8 . 1 1 4 4 TYR CA C 13 60.7566 0.11 . 1 . 9517 . . 4 TYR CA . 19082 1 9 . 1 1 4 4 TYR CB C 13 39.8983 0.11 . 1 . 13792 . . 4 TYR CB . 19082 1 10 . 1 1 4 4 TYR N N 15 118.0248 0.07 . 1 . 15879 . . 4 TYR N . 19082 1 11 . 1 1 5 5 LEU H H 1 8.4870 0.01 . 1 . 10809 . . 5 LEU HN . 19082 1 12 . 1 1 5 5 LEU HD11 H 1 1.0360 0.01 . 2 . . . . 5 LEU HD11 . 19082 1 13 . 1 1 5 5 LEU HD12 H 1 1.0360 0.01 . 2 . . . . 5 LEU HD11 . 19082 1 14 . 1 1 5 5 LEU HD13 H 1 1.0360 0.01 . 2 . . . . 5 LEU HD11 . 19082 1 15 . 1 1 5 5 LEU HD21 H 1 1.0026 0.01 . 2 . . . . 5 LEU HD21 . 19082 1 16 . 1 1 5 5 LEU HD22 H 1 1.0026 0.01 . 2 . . . . 5 LEU HD21 . 19082 1 17 . 1 1 5 5 LEU HD23 H 1 1.0026 0.01 . 2 . . . . 5 LEU HD21 . 19082 1 18 . 1 1 5 5 LEU C C 13 179.8672 0.11 . 1 . 11347 . . 5 LEU C . 19082 1 19 . 1 1 5 5 LEU CA C 13 57.4570 0.11 . 1 . 9772 . . 5 LEU CA . 19082 1 20 . 1 1 5 5 LEU CB C 13 39.7233 0.11 . 1 . 13759 . . 5 LEU CB . 19082 1 21 . 1 1 5 5 LEU CD1 C 13 25.9348 0.11 . 2 . . . . 5 LEU CD1 . 19082 1 22 . 1 1 5 5 LEU CD2 C 13 21.6134 0.11 . 2 . . . . 5 LEU CD2 . 19082 1 23 . 1 1 5 5 LEU N N 15 120.4470 0.07 . 1 . 10811 . . 5 LEU N . 19082 1 24 . 1 1 6 6 GLU H H 1 8.1764 0.01 . 1 . 11364 . . 6 GLU HN . 19082 1 25 . 1 1 6 6 GLU C C 13 179.5479 0.11 . 1 . 11362 . . 6 GLU C . 19082 1 26 . 1 1 6 6 GLU CA C 13 59.0433 0.11 . 1 . 10693 . . 6 GLU CA . 19082 1 27 . 1 1 6 6 GLU CB C 13 28.5682 0.11 . 1 . 15295 . . 6 GLU CB . 19082 1 28 . 1 1 6 6 GLU N N 15 118.9713 0.07 . 1 . 11366 . . 6 GLU N . 19082 1 29 . 1 1 7 7 LEU H H 1 7.0880 0.01 . 1 . 15730 . . 7 LEU HN . 19082 1 30 . 1 1 7 7 LEU HD11 H 1 -0.0280 0.01 . 2 . . . . 7 LEU HD11 . 19082 1 31 . 1 1 7 7 LEU HD12 H 1 -0.0280 0.01 . 2 . . . . 7 LEU HD11 . 19082 1 32 . 1 1 7 7 LEU HD13 H 1 -0.0280 0.01 . 2 . . . . 7 LEU HD11 . 19082 1 33 . 1 1 7 7 LEU HD21 H 1 0.3413 0.01 . 2 . . . . 7 LEU HD21 . 19082 1 34 . 1 1 7 7 LEU HD22 H 1 0.3413 0.01 . 2 . . . . 7 LEU HD21 . 19082 1 35 . 1 1 7 7 LEU HD23 H 1 0.3413 0.01 . 2 . . . . 7 LEU HD21 . 19082 1 36 . 1 1 7 7 LEU C C 13 176.9794 0.11 . 1 . 11602 . . 7 LEU C . 19082 1 37 . 1 1 7 7 LEU CA C 13 57.0651 0.11 . 1 . 9775 . . 7 LEU CA . 19082 1 38 . 1 1 7 7 LEU CB C 13 38.7566 0.11 . 1 . 13888 . . 7 LEU CB . 19082 1 39 . 1 1 7 7 LEU CD1 C 13 20.3290 0.11 . 2 . . . . 7 LEU CD1 . 19082 1 40 . 1 1 7 7 LEU CD2 C 13 26.2133 0.11 . 2 . . . . 7 LEU CD2 . 19082 1 41 . 1 1 7 7 LEU N N 15 122.2916 0.07 . 1 . 15731 . . 7 LEU N . 19082 1 42 . 1 1 8 8 MET H H 1 7.6970 0.01 . 1 . 15858 . . 8 MET HN . 19082 1 43 . 1 1 8 8 MET C C 13 176.8254 0.11 . 1 . 11734 . . 8 MET C . 19082 1 44 . 1 1 8 8 MET CA C 13 60.7666 0.11 . 1 . 9736 . . 8 MET CA . 19082 1 45 . 1 1 8 8 MET CB C 13 33.9567 0.11 . 1 . 14047 . . 8 MET CB . 19082 1 46 . 1 1 8 8 MET N N 15 118.8879 0.07 . 1 . 15859 . . 8 MET N . 19082 1 47 . 1 1 9 9 GLN H H 1 7.7938 0.01 . 1 . 12675 . . 9 GLN HN . 19082 1 48 . 1 1 9 9 GLN C C 13 176.6110 0.11 . 1 . 11752 . . 9 GLN C . 19082 1 49 . 1 1 9 9 GLN CA C 13 57.3512 0.11 . 1 . 10777 . . 9 GLN CA . 19082 1 50 . 1 1 9 9 GLN CB C 13 28.3189 0.11 . 1 . 14392 . . 9 GLN CB . 19082 1 51 . 1 1 9 9 GLN N N 15 115.9258 0.07 . 1 . 12677 . . 9 GLN N . 19082 1 52 . 1 1 10 10 LYS H H 1 7.6975 0.01 . 1 . 15726 . . 10 LYS HN . 19082 1 53 . 1 1 10 10 LYS C C 13 178.4686 0.11 . 1 . 12568 . . 10 LYS C . 19082 1 54 . 1 1 10 10 LYS CA C 13 59.3443 0.11 . 1 . 10825 . . 10 LYS CA . 19082 1 55 . 1 1 10 10 LYS CB C 13 31.9434 0.11 . 1 . 14146 . . 10 LYS CB . 19082 1 56 . 1 1 10 10 LYS N N 15 121.4571 0.07 . 1 . 15727 . . 10 LYS N . 19082 1 57 . 1 1 11 11 VAL H H 1 8.1530 0.01 . 1 . 15776 . . 11 VAL HN . 19082 1 58 . 1 1 11 11 VAL HG11 H 1 0.7910 0.01 . 2 . . . . 11 VAL HG11 . 19082 1 59 . 1 1 11 11 VAL HG12 H 1 0.7910 0.01 . 2 . . . . 11 VAL HG11 . 19082 1 60 . 1 1 11 11 VAL HG13 H 1 0.7910 0.01 . 2 . . . . 11 VAL HG11 . 19082 1 61 . 1 1 11 11 VAL HG21 H 1 0.6980 0.01 . 2 . . . . 11 VAL HG21 . 19082 1 62 . 1 1 11 11 VAL HG22 H 1 0.6980 0.01 . 2 . . . . 11 VAL HG21 . 19082 1 63 . 1 1 11 11 VAL HG23 H 1 0.6980 0.01 . 2 . . . . 11 VAL HG21 . 19082 1 64 . 1 1 11 11 VAL C C 13 178.4838 0.11 . 1 . 11437 . . 11 VAL C . 19082 1 65 . 1 1 11 11 VAL CA C 13 66.5325 0.11 . 1 . 9610 . . 11 VAL CA . 19082 1 66 . 1 1 11 11 VAL CB C 13 29.9258 0.11 . 1 . 14266 . . 11 VAL CB . 19082 1 67 . 1 1 11 11 VAL CG1 C 13 23.3260 0.11 . 2 . . . . 11 VAL CG1 . 19082 1 68 . 1 1 11 11 VAL CG2 C 13 22.1140 0.11 . 2 . . . . 11 VAL CG2 . 19082 1 69 . 1 1 11 11 VAL N N 15 119.8126 0.07 . 1 . 15777 . . 11 VAL N . 19082 1 70 . 1 1 12 12 LEU H H 1 7.4072 0.01 . 1 . 15870 . . 12 LEU HN . 19082 1 71 . 1 1 12 12 LEU HD11 H 1 0.5445 0.01 . 2 . . . . 12 LEU HD11 . 19082 1 72 . 1 1 12 12 LEU HD12 H 1 0.5445 0.01 . 2 . . . . 12 LEU HD11 . 19082 1 73 . 1 1 12 12 LEU HD13 H 1 0.5445 0.01 . 2 . . . . 12 LEU HD11 . 19082 1 74 . 1 1 12 12 LEU HD21 H 1 0.6334 0.01 . 2 . . . . 12 LEU HD21 . 19082 1 75 . 1 1 12 12 LEU HD22 H 1 0.6334 0.01 . 2 . . . . 12 LEU HD21 . 19082 1 76 . 1 1 12 12 LEU HD23 H 1 0.6334 0.01 . 2 . . . . 12 LEU HD21 . 19082 1 77 . 1 1 12 12 LEU C C 13 179.9475 0.11 . 1 . 11368 . . 12 LEU C . 19082 1 78 . 1 1 12 12 LEU CA C 13 57.6672 0.11 . 1 . 9784 . . 12 LEU CA . 19082 1 79 . 1 1 12 12 LEU CB C 13 40.6580 0.11 . 1 . 13789 . . 12 LEU CB . 19082 1 80 . 1 1 12 12 LEU CD1 C 13 25.6944 0.11 . 2 . . . . 12 LEU CD1 . 19082 1 81 . 1 1 12 12 LEU CD2 C 13 23.6958 0.11 . 2 . . . . 12 LEU CD2 . 19082 1 82 . 1 1 12 12 LEU N N 15 118.4070 0.07 . 1 . 15871 . . 12 LEU N . 19082 1 83 . 1 1 13 13 ASP H H 1 8.4043 0.01 . 1 . 9807 . . 13 ASP HN . 19082 1 84 . 1 1 13 13 ASP C C 13 178.4500 0.11 . 1 . 11464 . . 13 ASP C . 19082 1 85 . 1 1 13 13 ASP CA C 13 56.6320 0.11 . 1 . 9793 . . 13 ASP CA . 19082 1 86 . 1 1 13 13 ASP CB C 13 40.9426 0.11 . 1 . 13786 . . 13 ASP CB . 19082 1 87 . 1 1 13 13 ASP N N 15 118.4813 0.07 . 1 . 9809 . . 13 ASP N . 19082 1 88 . 1 1 14 14 GLU H H 1 8.7391 0.01 . 1 . 15896 . . 14 GLU HN . 19082 1 89 . 1 1 14 14 GLU CA C 13 55.0852 0.11 . 1 . 17190 . . 14 GLU CA . 19082 1 90 . 1 1 14 14 GLU CB C 13 30.5957 0.11 . 1 . 18122 . . 14 GLU CB . 19082 1 91 . 1 1 14 14 GLU N N 15 116.4381 0.07 . 1 . 15897 . . 14 GLU N . 19082 1 92 . 1 1 15 15 GLY H H 1 8.2150 0.01 . 1 . 17186 . . 15 GLY HN . 19082 1 93 . 1 1 15 15 GLY C C 13 173.2029 0.11 . 1 . 17196 . . 15 GLY C . 19082 1 94 . 1 1 15 15 GLY CA C 13 45.7813 0.11 . 1 . 18451 . . 15 GLY CA . 19082 1 95 . 1 1 15 15 GLY N N 15 110.9534 0.07 . 1 . 17188 . . 15 GLY N . 19082 1 96 . 1 1 16 16 THR H H 1 8.9900 0.01 . 1 . 18447 . . 16 THR HN . 19082 1 97 . 1 1 16 16 THR C C 13 174.2754 0.11 . 1 . 12097 . . 16 THR C . 19082 1 98 . 1 1 16 16 THR CA C 13 60.3220 0.11 . 1 . 8935 . . 16 THR CA . 19082 1 99 . 1 1 16 16 THR CB C 13 70.0928 0.11 . 1 . 14608 . . 16 THR CB . 19082 1 100 . 1 1 16 16 THR N N 15 119.7316 0.07 . 1 . 18449 . . 16 THR N . 19082 1 101 . 1 1 17 17 GLN H H 1 8.5838 0.01 . 1 . 15554 . . 17 GLN HN . 19082 1 102 . 1 1 17 17 GLN C C 13 175.6700 0.11 . 1 . 11782 . . 17 GLN C . 19082 1 103 . 1 1 17 17 GLN CA C 13 56.1101 0.11 . 1 . 8923 . . 17 GLN CA . 19082 1 104 . 1 1 17 17 GLN CB C 13 27.4555 0.11 . 1 . 14323 . . 17 GLN CB . 19082 1 105 . 1 1 17 17 GLN N N 15 127.5619 0.07 . 1 . 15555 . . 17 GLN N . 19082 1 106 . 1 1 18 18 LYS H H 1 8.8317 0.01 . 1 . 15514 . . 18 LYS HN . 19082 1 107 . 1 1 18 18 LYS C C 13 176.4496 0.11 . 1 . 11707 . . 18 LYS C . 19082 1 108 . 1 1 18 18 LYS CA C 13 55.0465 0.11 . 1 . 8929 . . 18 LYS CA . 19082 1 109 . 1 1 18 18 LYS CB C 13 35.4006 0.11 . 1 . 14011 . . 18 LYS CB . 19082 1 110 . 1 1 18 18 LYS N N 15 128.8647 0.07 . 1 . 15515 . . 18 LYS N . 19082 1 111 . 1 1 19 19 ASN H H 1 8.4946 0.01 . 1 . 15642 . . 19 ASN HN . 19082 1 112 . 1 1 19 19 ASN C C 13 173.1677 0.11 . 1 . 12226 . . 19 ASN C . 19082 1 113 . 1 1 19 19 ASN CA C 13 52.5609 0.11 . 1 . 18053 . . 19 ASN CA . 19082 1 114 . 1 1 19 19 ASN CB C 13 38.6192 0.11 . 1 . 13873 . . 19 ASN CB . 19082 1 115 . 1 1 19 19 ASN N N 15 123.1751 0.07 . 1 . 15643 . . 19 ASN N . 19082 1 116 . 1 1 20 20 ASP H H 1 8.3903 0.01 . 1 . 18037 . . 20 ASP HN . 19082 1 117 . 1 1 20 20 ASP C C 13 175.5103 0.11 . 1 . 11917 . . 20 ASP C . 19082 1 118 . 1 1 20 20 ASP CA C 13 52.7851 0.11 . 1 . 9223 . . 20 ASP CA . 19082 1 119 . 1 1 20 20 ASP CB C 13 45.9802 0.11 . 1 . 14716 . . 20 ASP CB . 19082 1 120 . 1 1 20 20 ASP N N 15 117.7085 0.07 . 1 . 18039 . . 20 ASP N . 19082 1 121 . 1 1 21 21 ARG H H 1 8.7711 0.01 . 1 . 15634 . . 21 ARG HN . 19082 1 122 . 1 1 21 21 ARG C C 13 177.0363 0.11 . 1 . 11596 . . 21 ARG C . 19082 1 123 . 1 1 21 21 ARG CA C 13 58.5569 0.11 . 1 . 10429 . . 21 ARG CA . 19082 1 124 . 1 1 21 21 ARG CB C 13 30.8679 0.11 . 1 . 14233 . . 21 ARG CB . 19082 1 125 . 1 1 21 21 ARG N N 15 123.8360 0.07 . 1 . 15635 . . 21 ARG N . 19082 1 126 . 1 1 22 22 THR H H 1 8.2146 0.01 . 1 . 16098 . . 22 THR HN . 19082 1 127 . 1 1 22 22 THR CA C 13 63.2532 0.11 . 1 . 10348 . . 22 THR CA . 19082 1 128 . 1 1 22 22 THR CB C 13 70.5745 0.11 . 1 . 13249 . . 22 THR CB . 19082 1 129 . 1 1 22 22 THR N N 15 108.2560 0.07 . 1 . 16099 . . 22 THR N . 19082 1 130 . 1 1 23 23 GLY H H 1 7.9963 0.01 . 1 . 16058 . . 23 GLY HN . 19082 1 131 . 1 1 23 23 GLY C C 13 174.3307 0.11 . 1 . 12166 . . 23 GLY C . 19082 1 132 . 1 1 23 23 GLY CA C 13 45.2857 0.11 . 1 . 10300 . . 23 GLY CA . 19082 1 133 . 1 1 23 23 GLY N N 15 111.1249 0.07 . 1 . 16059 . . 23 GLY N . 19082 1 134 . 1 1 24 24 THR H H 1 8.2641 0.01 . 1 . 15708 . . 24 THR HN . 19082 1 135 . 1 1 24 24 THR CA C 13 65.5546 0.11 . 1 . 11095 . . 24 THR CA . 19082 1 136 . 1 1 24 24 THR CB C 13 68.6249 0.11 . 1 . 13258 . . 24 THR CB . 19082 1 137 . 1 1 24 24 THR N N 15 121.6001 0.07 . 1 . 15709 . . 24 THR N . 19082 1 138 . 1 1 25 25 GLY H H 1 9.1689 0.01 . 1 . 15966 . . 25 GLY HN . 19082 1 139 . 1 1 25 25 GLY C C 13 173.3056 0.11 . 1 . 13153 . . 25 GLY C . 19082 1 140 . 1 1 25 25 GLY CA C 13 44.0700 0.11 . 1 . 10246 . . 25 GLY CA . 19082 1 141 . 1 1 25 25 GLY N N 15 115.0089 0.07 . 1 . 15967 . . 25 GLY N . 19082 1 142 . 1 1 26 26 THR H H 1 8.5460 0.01 . 1 . 12270 . . 26 THR HN . 19082 1 143 . 1 1 26 26 THR C C 13 174.6232 0.11 . 1 . 12073 . . 26 THR C . 19082 1 144 . 1 1 26 26 THR CA C 13 58.5062 0.11 . 1 . 10267 . . 26 THR CA . 19082 1 145 . 1 1 26 26 THR CB C 13 72.4202 0.11 . 1 . 13231 . . 26 THR CB . 19082 1 146 . 1 1 26 26 THR N N 15 111.8390 0.07 . 1 . 12272 . . 26 THR N . 19082 1 147 . 1 1 27 27 LEU H H 1 8.3829 0.01 . 1 . 15768 . . 27 LEU HN . 19082 1 148 . 1 1 27 27 LEU HD11 H 1 0.8468 0.01 . 2 . . . . 27 LEU HD11 . 19082 1 149 . 1 1 27 27 LEU HD12 H 1 0.8468 0.01 . 2 . . . . 27 LEU HD11 . 19082 1 150 . 1 1 27 27 LEU HD13 H 1 0.8468 0.01 . 2 . . . . 27 LEU HD11 . 19082 1 151 . 1 1 27 27 LEU HD21 H 1 0.7757 0.01 . 2 . . . . 27 LEU HD21 . 19082 1 152 . 1 1 27 27 LEU HD22 H 1 0.7757 0.01 . 2 . . . . 27 LEU HD21 . 19082 1 153 . 1 1 27 27 LEU HD23 H 1 0.7757 0.01 . 2 . . . . 27 LEU HD21 . 19082 1 154 . 1 1 27 27 LEU C C 13 176.7366 0.11 . 1 . 12775 . . 27 LEU C . 19082 1 155 . 1 1 27 27 LEU CA C 13 54.0193 0.11 . 1 . 10051 . . 27 LEU CA . 19082 1 156 . 1 1 27 27 LEU CB C 13 43.8719 0.11 . 1 . 13555 . . 27 LEU CB . 19082 1 157 . 1 1 27 27 LEU CD1 C 13 24.9658 0.11 . 2 . . . . 27 LEU CD1 . 19082 1 158 . 1 1 27 27 LEU CD2 C 13 24.0297 0.11 . 2 . . . . 27 LEU CD2 . 19082 1 159 . 1 1 27 27 LEU N N 15 119.8396 0.07 . 1 . 15769 . . 27 LEU N . 19082 1 160 . 1 1 28 28 SER H H 1 8.7224 0.01 . 1 . 14301 . . 28 SER HN . 19082 1 161 . 1 1 28 28 SER C C 13 174.4795 0.11 . 1 . 12055 . . 28 SER C . 19082 1 162 . 1 1 28 28 SER CA C 13 56.8579 0.11 . 1 . 10036 . . 28 SER CA . 19082 1 163 . 1 1 28 28 SER CB C 13 64.7448 0.11 . 1 . 13312 . . 28 SER CB . 19082 1 164 . 1 1 28 28 SER N N 15 115.5310 0.07 . 1 . 14303 . . 28 SER N . 19082 1 165 . 1 1 29 29 ILE H H 1 8.8441 0.01 . 1 . 9435 . . 29 ILE HN . 19082 1 166 . 1 1 29 29 ILE HD11 H 1 0.4669 0.01 . 1 . . . . 29 ILE HD11 . 19082 1 167 . 1 1 29 29 ILE HD12 H 1 0.4669 0.01 . 1 . . . . 29 ILE HD11 . 19082 1 168 . 1 1 29 29 ILE HD13 H 1 0.4669 0.01 . 1 . . . . 29 ILE HD11 . 19082 1 169 . 1 1 29 29 ILE C C 13 172.9501 0.11 . 1 . 12325 . . 29 ILE C . 19082 1 170 . 1 1 29 29 ILE CA C 13 59.2378 0.11 . 1 . 10759 . . 29 ILE CA . 19082 1 171 . 1 1 29 29 ILE CB C 13 40.1152 0.11 . 1 . 13738 . . 29 ILE CB . 19082 1 172 . 1 1 29 29 ILE CD1 C 13 13.6016 0.11 . 1 . . . . 29 ILE CD1 . 19082 1 173 . 1 1 29 29 ILE N N 15 121.2312 0.07 . 1 . 9437 . . 29 ILE N . 19082 1 174 . 1 1 30 30 PHE H H 1 8.3057 0.01 . 1 . 15758 . . 30 PHE HN . 19082 1 175 . 1 1 30 30 PHE C C 13 175.3347 0.11 . 1 . 11941 . . 30 PHE C . 19082 1 176 . 1 1 30 30 PHE CA C 13 54.8685 0.11 . 1 . 9565 . . 30 PHE CA . 19082 1 177 . 1 1 30 30 PHE CB C 13 39.2628 0.11 . 1 . 13894 . . 30 PHE CB . 19082 1 178 . 1 1 30 30 PHE N N 15 120.7416 0.07 . 1 . 15759 . . 30 PHE N . 19082 1 179 . 1 1 31 31 GLY H H 1 7.2607 0.01 . 1 . 15996 . . 31 GLY HN . 19082 1 180 . 1 1 31 31 GLY C C 13 171.0837 0.11 . 1 . 12385 . . 31 GLY C . 19082 1 181 . 1 1 31 31 GLY CA C 13 44.5900 0.11 . 1 . 10066 . . 31 GLY CA . 19082 1 182 . 1 1 31 31 GLY N N 15 114.8438 0.07 . 1 . 15997 . . 31 GLY N . 19082 1 183 . 1 1 32 32 HIS H H 1 7.3311 0.01 . 1 . 15660 . . 32 HIS HN . 19082 1 184 . 1 1 32 32 HIS C C 13 172.4678 0.11 . 1 . 12292 . . 32 HIS C . 19082 1 185 . 1 1 32 32 HIS CA C 13 55.8210 0.11 . 1 . 9280 . . 32 HIS CA . 19082 1 186 . 1 1 32 32 HIS CB C 13 33.8391 0.11 . 1 . 15058 . . 32 HIS CB . 19082 1 187 . 1 1 32 32 HIS N N 15 123.2518 0.07 . 1 . 15661 . . 32 HIS N . 19082 1 188 . 1 1 33 33 GLN H H 1 6.9756 0.01 . 1 . 15572 . . 33 GLN HN . 19082 1 189 . 1 1 33 33 GLN C C 13 173.1246 0.11 . 1 . 12199 . . 33 GLN C . 19082 1 190 . 1 1 33 33 GLN CA C 13 54.1322 0.11 . 1 . 8965 . . 33 GLN CA . 19082 1 191 . 1 1 33 33 GLN CB C 13 32.6085 0.11 . 1 . 14092 . . 33 GLN CB . 19082 1 192 . 1 1 33 33 GLN N N 15 127.5817 0.07 . 1 . 15573 . . 33 GLN N . 19082 1 193 . 1 1 34 34 MET H H 1 9.2245 0.01 . 1 . 15620 . . 34 MET HN . 19082 1 194 . 1 1 34 34 MET C C 13 172.5804 0.11 . 1 . 13177 . . 34 MET C . 19082 1 195 . 1 1 34 34 MET CA C 13 53.9992 0.11 . 1 . 9292 . . 34 MET CA . 19082 1 196 . 1 1 34 34 MET CB C 13 36.1491 0.11 . 1 . 13969 . . 34 MET CB . 19082 1 197 . 1 1 34 34 MET N N 15 122.8104 0.07 . 1 . 15621 . . 34 MET N . 19082 1 198 . 1 1 35 35 ARG H H 1 8.3282 0.01 . 1 . 14157 . . 35 ARG HN . 19082 1 199 . 1 1 35 35 ARG C C 13 174.0590 0.11 . 1 . 12139 . . 35 ARG C . 19082 1 200 . 1 1 35 35 ARG CA C 13 54.6282 0.11 . 1 . 9568 . . 35 ARG CA . 19082 1 201 . 1 1 35 35 ARG CB C 13 33.4294 0.11 . 1 . 14155 . . 35 ARG CB . 19082 1 202 . 1 1 35 35 ARG N N 15 120.5658 0.07 . 1 . 14159 . . 35 ARG N . 19082 1 203 . 1 1 36 36 PHE H H 1 9.2107 0.01 . 1 . 15576 . . 36 PHE HN . 19082 1 204 . 1 1 36 36 PHE C C 13 174.4195 0.11 . 1 . 12007 . . 36 PHE C . 19082 1 205 . 1 1 36 36 PHE CA C 13 56.0674 0.11 . 1 . 9139 . . 36 PHE CA . 19082 1 206 . 1 1 36 36 PHE CB C 13 39.2369 0.11 . 1 . 13855 . . 36 PHE CB . 19082 1 207 . 1 1 36 36 PHE N N 15 124.6428 0.07 . 1 . 15577 . . 36 PHE N . 19082 1 208 . 1 1 37 37 ASN H H 1 9.1632 0.01 . 1 . 10641 . . 37 ASN HN . 19082 1 209 . 1 1 37 37 ASN C C 13 179.1264 0.11 . 1 . 11383 . . 37 ASN C . 19082 1 210 . 1 1 37 37 ASN CA C 13 52.5748 0.11 . 1 . 9226 . . 37 ASN CA . 19082 1 211 . 1 1 37 37 ASN CB C 13 36.6977 0.11 . 1 . 13966 . . 37 ASN CB . 19082 1 212 . 1 1 37 37 ASN N N 15 124.3569 0.07 . 1 . 10643 . . 37 ASN N . 19082 1 213 . 1 1 38 38 LEU H H 1 9.3367 0.01 . 1 . 11373 . . 38 LEU HN . 19082 1 214 . 1 1 38 38 LEU C C 13 179.2667 0.11 . 1 . 11374 . . 38 LEU C . 19082 1 215 . 1 1 38 38 LEU N N 15 131.1856 0.07 . 1 . 11375 . . 38 LEU N . 19082 1 216 . 1 1 39 39 GLN C C 13 177.6604 0.11 . 1 . 12655 . . 39 GLN C . 19082 1 217 . 1 1 39 39 GLN CA C 13 57.4787 0.11 . 1 . 10840 . . 39 GLN CA . 19082 1 218 . 1 1 39 39 GLN CB C 13 26.7464 0.11 . 1 . 15394 . . 39 GLN CB . 19082 1 219 . 1 1 40 40 ASP H H 1 7.7994 0.01 . 1 . 15804 . . 40 ASP HN . 19082 1 220 . 1 1 40 40 ASP C C 13 176.0832 0.11 . 1 . 11824 . . 40 ASP C . 19082 1 221 . 1 1 40 40 ASP CA C 13 55.2804 0.11 . 1 . 11275 . . 40 ASP CA . 19082 1 222 . 1 1 40 40 ASP CB C 13 39.9216 0.11 . 1 . 13783 . . 40 ASP CB . 19082 1 223 . 1 1 40 40 ASP N N 15 119.2741 0.07 . 1 . 15805 . . 40 ASP N . 19082 1 224 . 1 1 41 41 GLY H H 1 6.8564 0.01 . 1 . 16088 . . 41 GLY HN . 19082 1 225 . 1 1 41 41 GLY CA C 13 43.4991 0.11 . 1 . 13681 . . 41 GLY CA . 19082 1 226 . 1 1 41 41 GLY N N 15 107.0345 0.07 . 1 . 16089 . . 41 GLY N . 19082 1 227 . 1 1 42 42 PHE H H 1 8.8755 0.01 . 1 . 14331 . . 42 PHE HN . 19082 1 228 . 1 1 42 42 PHE C C 13 174.8595 0.11 . 1 . 11986 . . 42 PHE C . 19082 1 229 . 1 1 42 42 PHE CA C 13 55.1990 0.11 . 1 . 18335 . . 42 PHE CA . 19082 1 230 . 1 1 42 42 PHE CB C 13 39.0293 0.11 . 1 . 18334 . . 42 PHE CB . 19082 1 231 . 1 1 42 42 PHE N N 15 126.7359 0.07 . 1 . 14333 . . 42 PHE N . 19082 1 232 . 1 1 44 44 LEU HD11 H 1 0.5185 0.01 . 2 . . . . 44 LEU HD11 . 19082 1 233 . 1 1 44 44 LEU HD12 H 1 0.5185 0.01 . 2 . . . . 44 LEU HD11 . 19082 1 234 . 1 1 44 44 LEU HD13 H 1 0.5185 0.01 . 2 . . . . 44 LEU HD11 . 19082 1 235 . 1 1 44 44 LEU HD21 H 1 -0.1529 0.01 . 2 . . . . 44 LEU HD21 . 19082 1 236 . 1 1 44 44 LEU HD22 H 1 -0.1529 0.01 . 2 . . . . 44 LEU HD21 . 19082 1 237 . 1 1 44 44 LEU HD23 H 1 -0.1529 0.01 . 2 . . . . 44 LEU HD21 . 19082 1 238 . 1 1 44 44 LEU C C 13 173.1934 0.11 . 1 . 18215 . . 44 LEU C . 19082 1 239 . 1 1 44 44 LEU CA C 13 51.0369 0.11 . 1 . 18437 . . 44 LEU CA . 19082 1 240 . 1 1 44 44 LEU CB C 13 43.6543 0.11 . 1 . 18213 . . 44 LEU CB . 19082 1 241 . 1 1 44 44 LEU CD1 C 13 23.5588 0.11 . 2 . . . . 44 LEU CD1 . 19082 1 242 . 1 1 44 44 LEU CD2 C 13 25.8197 0.11 . 2 . . . . 44 LEU CD2 . 19082 1 243 . 1 1 45 45 VAL H H 1 7.0805 0.01 . 1 . 14766 . . 45 VAL HN . 19082 1 244 . 1 1 45 45 VAL HG11 H 1 0.7270 0.01 . 2 . . . . 45 VAL HG11 . 19082 1 245 . 1 1 45 45 VAL HG12 H 1 0.7270 0.01 . 2 . . . . 45 VAL HG11 . 19082 1 246 . 1 1 45 45 VAL HG13 H 1 0.7270 0.01 . 2 . . . . 45 VAL HG11 . 19082 1 247 . 1 1 45 45 VAL HG21 H 1 0.3680 0.01 . 2 . . . . 45 VAL HG21 . 19082 1 248 . 1 1 45 45 VAL HG22 H 1 0.3680 0.01 . 2 . . . . 45 VAL HG21 . 19082 1 249 . 1 1 45 45 VAL HG23 H 1 0.3680 0.01 . 2 . . . . 45 VAL HG21 . 19082 1 250 . 1 1 45 45 VAL C C 13 173.9812 0.11 . 1 . 18440 . . 45 VAL C . 19082 1 251 . 1 1 45 45 VAL CA C 13 65.0554 0.11 . 1 . 18439 . . 45 VAL CA . 19082 1 252 . 1 1 45 45 VAL CG1 C 13 21.2600 0.11 . 2 . . . . 45 VAL CG1 . 19082 1 253 . 1 1 45 45 VAL CG2 C 13 22.3110 0.11 . 2 . . . . 45 VAL CG2 . 19082 1 254 . 1 1 45 45 VAL N N 15 121.5952 0.07 . 1 . 14768 . . 45 VAL N . 19082 1 255 . 1 1 46 46 THR H H 1 9.1795 0.01 . 1 . 15836 . . 46 THR HN . 19082 1 256 . 1 1 46 46 THR CA C 13 62.7125 0.11 . 1 . 9829 . . 46 THR CA . 19082 1 257 . 1 1 46 46 THR CB C 13 71.7560 0.11 . 1 . 18358 . . 46 THR CB . 19082 1 258 . 1 1 46 46 THR N N 15 117.5938 0.07 . 1 . 15837 . . 46 THR N . 19082 1 259 . 1 1 47 47 THR C C 13 172.9967 0.11 . 1 . 16971 . . 47 THR C . 19082 1 260 . 1 1 47 47 THR CA C 13 64.0253 0.11 . 1 . 16965 . . 47 THR CA . 19082 1 261 . 1 1 47 47 THR CB C 13 67.8770 0.11 . 1 . 16983 . . 47 THR CB . 19082 1 262 . 1 1 48 48 LYS H H 1 7.2442 0.01 . 1 . 16959 . . 48 LYS HN . 19082 1 263 . 1 1 48 48 LYS C C 13 173.9407 0.11 . 1 . 16938 . . 48 LYS C . 19082 1 264 . 1 1 48 48 LYS CA C 13 55.6258 0.11 . 1 . 16944 . . 48 LYS CA . 19082 1 265 . 1 1 48 48 LYS CB C 13 33.9075 0.11 . 1 . 16947 . . 48 LYS CB . 19082 1 266 . 1 1 48 48 LYS N N 15 117.0317 0.07 . 1 . 16960 . . 48 LYS N . 19082 1 267 . 1 1 49 49 ARG H H 1 5.8212 0.01 . 1 . 16928 . . 49 ARG HN . 19082 1 268 . 1 1 49 49 ARG C C 13 175.8874 0.11 . 1 . 16935 . . 49 ARG C . 19082 1 269 . 1 1 49 49 ARG CA C 13 57.5561 0.11 . 1 . 8884 . . 49 ARG CA . 19082 1 270 . 1 1 49 49 ARG CB C 13 28.4977 0.11 . 1 . 16955 . . 49 ARG CB . 19082 1 271 . 1 1 49 49 ARG N N 15 117.9160 0.07 . 1 . 16930 . . 49 ARG N . 19082 1 272 . 1 1 50 50 CYS H H 1 8.3309 0.01 . 1 . 15516 . . 50 CYS HN . 19082 1 273 . 1 1 50 50 CYS C C 13 174.6990 0.11 . 1 . 11968 . . 50 CYS C . 19082 1 274 . 1 1 50 50 CYS CA C 13 58.2314 0.11 . 1 . 10600 . . 50 CYS CA . 19082 1 275 . 1 1 50 50 CYS CB C 13 29.0358 0.11 . 1 . 14320 . . 50 CYS CB . 19082 1 276 . 1 1 50 50 CYS N N 15 129.3075 0.07 . 1 . 15517 . . 50 CYS N . 19082 1 277 . 1 1 51 51 HIS H H 1 8.7207 0.01 . 1 . 10599 . . 51 HIS HN . 19082 1 278 . 1 1 51 51 HIS C C 13 174.8797 0.11 . 1 . 12979 . . 51 HIS C . 19082 1 279 . 1 1 51 51 HIS CA C 13 55.6733 0.11 . 1 . 8953 . . 51 HIS CA . 19082 1 280 . 1 1 51 51 HIS CB C 13 29.2322 0.11 . 1 . 14338 . . 51 HIS CB . 19082 1 281 . 1 1 51 51 HIS N N 15 125.3928 0.07 . 1 . 10601 . . 51 HIS N . 19082 1 282 . 1 1 52 52 LEU H H 1 7.8199 0.01 . 1 . 15564 . . 52 LEU HN . 19082 1 283 . 1 1 52 52 LEU HD11 H 1 0.6268 0.01 . 2 . . . . 52 LEU HD11 . 19082 1 284 . 1 1 52 52 LEU HD12 H 1 0.6268 0.01 . 2 . . . . 52 LEU HD11 . 19082 1 285 . 1 1 52 52 LEU HD13 H 1 0.6268 0.01 . 2 . . . . 52 LEU HD11 . 19082 1 286 . 1 1 52 52 LEU HD21 H 1 0.5363 0.01 . 2 . . . . 52 LEU HD21 . 19082 1 287 . 1 1 52 52 LEU HD22 H 1 0.5363 0.01 . 2 . . . . 52 LEU HD21 . 19082 1 288 . 1 1 52 52 LEU HD23 H 1 0.5363 0.01 . 2 . . . . 52 LEU HD21 . 19082 1 289 . 1 1 52 52 LEU C C 13 177.6012 0.11 . 1 . 11491 . . 52 LEU C . 19082 1 290 . 1 1 52 52 LEU CA C 13 56.9534 0.11 . 1 . 10921 . . 52 LEU CA . 19082 1 291 . 1 1 52 52 LEU CD1 C 13 23.2077 0.11 . 2 . . . . 52 LEU CD1 . 19082 1 292 . 1 1 52 52 LEU CD2 C 13 24.4703 0.11 . 2 . . . . 52 LEU CD2 . 19082 1 293 . 1 1 52 52 LEU N N 15 127.7210 0.07 . 1 . 15565 . . 52 LEU N . 19082 1 294 . 1 1 53 53 ARG H H 1 8.5981 0.01 . 1 . 10920 . . 53 ARG HN . 19082 1 295 . 1 1 53 53 ARG C C 13 177.5666 0.11 . 1 . 11551 . . 53 ARG C . 19082 1 296 . 1 1 53 53 ARG CA C 13 59.7263 0.11 . 1 . 9745 . . 53 ARG CA . 19082 1 297 . 1 1 53 53 ARG N N 15 118.2745 0.07 . 1 . 10922 . . 53 ARG N . 19082 1 298 . 1 1 54 54 SER C C 13 174.2440 0.11 . 1 . 13030 . . 54 SER C . 19082 1 299 . 1 1 54 54 SER CA C 13 61.9128 0.11 . 1 . 10750 . . 54 SER CA . 19082 1 300 . 1 1 54 54 SER CB C 13 62.6809 0.11 . 1 . 18279 . . 54 SER CB . 19082 1 301 . 1 1 55 55 ILE H H 1 6.7465 0.01 . 1 . 15740 . . 55 ILE HN . 19082 1 302 . 1 1 55 55 ILE HD11 H 1 0.2131 0.01 . 1 . . . . 55 ILE HD11 . 19082 1 303 . 1 1 55 55 ILE HD12 H 1 0.2131 0.01 . 1 . . . . 55 ILE HD11 . 19082 1 304 . 1 1 55 55 ILE HD13 H 1 0.2131 0.01 . 1 . . . . 55 ILE HD11 . 19082 1 305 . 1 1 55 55 ILE C C 13 178.6041 0.11 . 1 . 17122 . . 55 ILE C . 19082 1 306 . 1 1 55 55 ILE CA C 13 64.5876 0.11 . 1 . 17112 . . 55 ILE CA . 19082 1 307 . 1 1 55 55 ILE CB C 13 37.8686 0.11 . 1 . 17121 . . 55 ILE CB . 19082 1 308 . 1 1 55 55 ILE CD1 C 13 13.8116 0.11 . 1 . . . . 55 ILE CD1 . 19082 1 309 . 1 1 55 55 ILE N N 15 120.7897 0.07 . 1 . 15741 . . 55 ILE N . 19082 1 310 . 1 1 56 56 ILE H H 1 8.3130 0.01 . 1 . 10971 . . 56 ILE HN . 19082 1 311 . 1 1 56 56 ILE HD11 H 1 0.3842 0.01 . 1 . . . . 56 ILE HD11 . 19082 1 312 . 1 1 56 56 ILE HD12 H 1 0.3842 0.01 . 1 . . . . 56 ILE HD11 . 19082 1 313 . 1 1 56 56 ILE HD13 H 1 0.3842 0.01 . 1 . . . . 56 ILE HD11 . 19082 1 314 . 1 1 56 56 ILE C C 13 177.4904 0.11 . 1 . 11620 . . 56 ILE C . 19082 1 315 . 1 1 56 56 ILE CA C 13 65.7152 0.11 . 1 . 17117 . . 56 ILE CA . 19082 1 316 . 1 1 56 56 ILE CB C 13 36.7139 0.11 . 1 . 17119 . . 56 ILE CB . 19082 1 317 . 1 1 56 56 ILE CD1 C 13 13.2119 0.11 . 1 . . . . 56 ILE CD1 . 19082 1 318 . 1 1 56 56 ILE N N 15 117.6657 0.07 . 1 . 10973 . . 56 ILE N . 19082 1 319 . 1 1 57 57 HIS H H 1 7.6636 0.01 . 1 . 15990 . . 57 HIS HN . 19082 1 320 . 1 1 57 57 HIS C C 13 177.4378 0.11 . 1 . 11653 . . 57 HIS C . 19082 1 321 . 1 1 57 57 HIS N N 15 114.7883 0.07 . 1 . 15991 . . 57 HIS N . 19082 1 322 . 1 1 58 58 GLU H H 1 7.9344 0.01 . 1 . 15802 . . 58 GLU HN . 19082 1 323 . 1 1 58 58 GLU C C 13 175.8627 0.11 . 1 . 11818 . . 58 GLU C . 19082 1 324 . 1 1 58 58 GLU CA C 13 59.8421 0.11 . 1 . 10819 . . 58 GLU CA . 19082 1 325 . 1 1 58 58 GLU CB C 13 28.5793 0.11 . 1 . 14368 . . 58 GLU CB . 19082 1 326 . 1 1 58 58 GLU N N 15 119.5050 0.07 . 1 . 15803 . . 58 GLU N . 19082 1 327 . 1 1 59 59 LEU H H 1 7.1115 0.01 . 1 . 15814 . . 59 LEU HN . 19082 1 328 . 1 1 59 59 LEU HD11 H 1 0.9780 0.01 . 2 . . . . 59 LEU HD11 . 19082 1 329 . 1 1 59 59 LEU HD12 H 1 0.9780 0.01 . 2 . . . . 59 LEU HD11 . 19082 1 330 . 1 1 59 59 LEU HD13 H 1 0.9780 0.01 . 2 . . . . 59 LEU HD11 . 19082 1 331 . 1 1 59 59 LEU HD21 H 1 0.6005 0.01 . 2 . . . . 59 LEU HD21 . 19082 1 332 . 1 1 59 59 LEU HD22 H 1 0.6005 0.01 . 2 . . . . 59 LEU HD21 . 19082 1 333 . 1 1 59 59 LEU HD23 H 1 0.6005 0.01 . 2 . . . . 59 LEU HD21 . 19082 1 334 . 1 1 59 59 LEU C C 13 179.1115 0.11 . 1 . 11398 . . 59 LEU C . 19082 1 335 . 1 1 59 59 LEU CA C 13 57.4717 0.11 . 1 . 9556 . . 59 LEU CA . 19082 1 336 . 1 1 59 59 LEU CB C 13 39.8487 0.11 . 1 . 13771 . . 59 LEU CB . 19082 1 337 . 1 1 59 59 LEU CD1 C 13 23.2560 0.11 . 2 . . . . 59 LEU CD1 . 19082 1 338 . 1 1 59 59 LEU CD2 C 13 26.4269 0.11 . 2 . . . . 59 LEU CD2 . 19082 1 339 . 1 1 59 59 LEU N N 15 120.3399 0.07 . 1 . 15815 . . 59 LEU N . 19082 1 340 . 1 1 60 60 LEU H H 1 8.4130 0.01 . 1 . 18069 . . 60 LEU HN . 19082 1 341 . 1 1 60 60 LEU HD11 H 1 0.8306 0.01 . 2 . . . . 60 LEU HD11 . 19082 1 342 . 1 1 60 60 LEU HD12 H 1 0.8306 0.01 . 2 . . . . 60 LEU HD11 . 19082 1 343 . 1 1 60 60 LEU HD13 H 1 0.8306 0.01 . 2 . . . . 60 LEU HD11 . 19082 1 344 . 1 1 60 60 LEU HD21 H 1 0.8120 0.01 . 2 . . . . 60 LEU HD21 . 19082 1 345 . 1 1 60 60 LEU HD22 H 1 0.8120 0.01 . 2 . . . . 60 LEU HD21 . 19082 1 346 . 1 1 60 60 LEU HD23 H 1 0.8120 0.01 . 2 . . . . 60 LEU HD21 . 19082 1 347 . 1 1 60 60 LEU C C 13 180.4163 0.11 . 1 . 18076 . . 60 LEU C . 19082 1 348 . 1 1 60 60 LEU CA C 13 57.7679 0.11 . 1 . 10633 . . 60 LEU CA . 19082 1 349 . 1 1 60 60 LEU CB C 13 38.9202 0.11 . 1 . 18073 . . 60 LEU CB . 19082 1 350 . 1 1 60 60 LEU CD1 C 13 25.3979 0.11 . 2 . . . . 60 LEU CD1 . 19082 1 351 . 1 1 60 60 LEU CD2 C 13 21.4930 0.11 . 2 . . . . 60 LEU CD2 . 19082 1 352 . 1 1 60 60 LEU N N 15 117.7831 0.07 . 1 . 18071 . . 60 LEU N . 19082 1 353 . 1 1 61 61 TRP H H 1 8.2380 0.01 . 1 . 15652 . . 61 TRP HN . 19082 1 354 . 1 1 61 61 TRP C C 13 178.2721 0.11 . 1 . 18265 . . 61 TRP C . 19082 1 355 . 1 1 61 61 TRP CA C 13 60.1650 0.11 . 1 . 9175 . . 61 TRP CA . 19082 1 356 . 1 1 61 61 TRP CB C 13 27.8347 0.11 . 1 . 18263 . . 61 TRP CB . 19082 1 357 . 1 1 61 61 TRP N N 15 123.9480 0.07 . 1 . 15653 . . 61 TRP N . 19082 1 358 . 1 1 62 62 PHE H H 1 8.2780 0.01 . 1 . 10815 . . 62 PHE HN . 19082 1 359 . 1 1 62 62 PHE C C 13 180.6651 0.11 . 1 . 11317 . . 62 PHE C . 19082 1 360 . 1 1 62 62 PHE CA C 13 56.8314 0.11 . 1 . 10039 . . 62 PHE CA . 19082 1 361 . 1 1 62 62 PHE N N 15 119.5131 0.07 . 1 . 10817 . . 62 PHE N . 19082 1 362 . 1 1 63 63 LEU H H 1 8.3605 0.01 . 1 . 15912 . . 63 LEU HN . 19082 1 363 . 1 1 63 63 LEU HD11 H 1 1.0064 0.01 . 2 . . . . 63 LEU HD11 . 19082 1 364 . 1 1 63 63 LEU HD12 H 1 1.0064 0.01 . 2 . . . . 63 LEU HD11 . 19082 1 365 . 1 1 63 63 LEU HD13 H 1 1.0064 0.01 . 2 . . . . 63 LEU HD11 . 19082 1 366 . 1 1 63 63 LEU HD21 H 1 1.1643 0.01 . 2 . . . . 63 LEU HD21 . 19082 1 367 . 1 1 63 63 LEU HD22 H 1 1.1643 0.01 . 2 . . . . 63 LEU HD21 . 19082 1 368 . 1 1 63 63 LEU HD23 H 1 1.1643 0.01 . 2 . . . . 63 LEU HD21 . 19082 1 369 . 1 1 63 63 LEU C C 13 178.1286 0.11 . 1 . 12595 . . 63 LEU C . 19082 1 370 . 1 1 63 63 LEU CA C 13 57.5240 0.11 . 1 . 10033 . . 63 LEU CA . 19082 1 371 . 1 1 63 63 LEU CB C 13 41.9778 0.11 . 1 . 13666 . . 63 LEU CB . 19082 1 372 . 1 1 63 63 LEU CD1 C 13 26.5014 0.11 . 2 . . . . 63 LEU CD1 . 19082 1 373 . 1 1 63 63 LEU CD2 C 13 23.0372 0.11 . 2 . . . . 63 LEU CD2 . 19082 1 374 . 1 1 63 63 LEU N N 15 116.0091 0.07 . 1 . 15913 . . 63 LEU N . 19082 1 375 . 1 1 64 64 GLN H H 1 7.6325 0.01 . 1 . 15936 . . 64 GLN HN . 19082 1 376 . 1 1 64 64 GLN C C 13 177.6183 0.11 . 1 . 11572 . . 64 GLN C . 19082 1 377 . 1 1 64 64 GLN CA C 13 55.8345 0.11 . 1 . 18249 . . 64 GLN CA . 19082 1 378 . 1 1 64 64 GLN CB C 13 28.7083 0.11 . 1 . 14398 . . 64 GLN CB . 19082 1 379 . 1 1 64 64 GLN N N 15 116.0440 0.07 . 1 . 15937 . . 64 GLN N . 19082 1 380 . 1 1 65 65 GLY H H 1 8.0572 0.01 . 1 . 11253 . . 65 GLY HN . 19082 1 381 . 1 1 65 65 GLY C C 13 172.6957 0.11 . 1 . 12343 . . 65 GLY C . 19082 1 382 . 1 1 65 65 GLY CA C 13 44.7197 0.11 . 1 . 10801 . . 65 GLY CA . 19082 1 383 . 1 1 65 65 GLY N N 15 109.5825 0.07 . 1 . 11255 . . 65 GLY N . 19082 1 384 . 1 1 66 66 ASP H H 1 6.6969 0.01 . 1 . 15736 . . 66 ASP HN . 19082 1 385 . 1 1 66 66 ASP C C 13 175.1756 0.11 . 1 . 11893 . . 66 ASP C . 19082 1 386 . 1 1 66 66 ASP CA C 13 53.1830 0.11 . 1 . 18302 . . 66 ASP CA . 19082 1 387 . 1 1 66 66 ASP CB C 13 42.5742 0.11 . 1 . 18297 . . 66 ASP CB . 19082 1 388 . 1 1 66 66 ASP N N 15 120.8391 0.07 . 1 . 15737 . . 66 ASP N . 19082 1 389 . 1 1 67 67 THR H H 1 8.0477 0.01 . 1 . 18284 . . 67 THR HN . 19082 1 390 . 1 1 67 67 THR C C 13 172.0265 0.11 . 1 . 13198 . . 67 THR C . 19082 1 391 . 1 1 67 67 THR CA C 13 60.9155 0.11 . 1 . 10630 . . 67 THR CA . 19082 1 392 . 1 1 67 67 THR CB C 13 68.6657 0.11 . 1 . 14614 . . 67 THR CB . 19082 1 393 . 1 1 67 67 THR N N 15 113.2304 0.07 . 1 . 18286 . . 67 THR N . 19082 1 394 . 1 1 68 68 ASN H H 1 8.4398 0.01 . 1 . 15644 . . 68 ASN HN . 19082 1 395 . 1 1 68 68 ASN C C 13 177.7724 0.11 . 1 . 11521 . . 68 ASN C . 19082 1 396 . 1 1 68 68 ASN CA C 13 51.8575 0.11 . 1 . 10789 . . 68 ASN CA . 19082 1 397 . 1 1 68 68 ASN CB C 13 42.0290 0.11 . 1 . 13633 . . 68 ASN CB . 19082 1 398 . 1 1 68 68 ASN N N 15 123.1467 0.07 . 1 . 15645 . . 68 ASN N . 19082 1 399 . 1 1 69 69 ILE H H 1 9.0777 0.01 . 1 . 15676 . . 69 ILE HN . 19082 1 400 . 1 1 69 69 ILE HD11 H 1 0.6486 0.01 . 1 . . . . 69 ILE HD11 . 19082 1 401 . 1 1 69 69 ILE HD12 H 1 0.6486 0.01 . 1 . . . . 69 ILE HD11 . 19082 1 402 . 1 1 69 69 ILE HD13 H 1 0.6486 0.01 . 1 . . . . 69 ILE HD11 . 19082 1 403 . 1 1 69 69 ILE C C 13 175.9150 0.11 . 1 . 11809 . . 69 ILE C . 19082 1 404 . 1 1 69 69 ILE CA C 13 63.3738 0.11 . 1 . 8866 . . 69 ILE CA . 19082 1 405 . 1 1 69 69 ILE CB C 13 36.5596 0.11 . 1 . 13975 . . 69 ILE CB . 19082 1 406 . 1 1 69 69 ILE CD1 C 13 13.9694 0.11 . 1 . . . . 69 ILE CD1 . 19082 1 407 . 1 1 69 69 ILE N N 15 121.8109 0.07 . 1 . 15677 . . 69 ILE N . 19082 1 408 . 1 1 70 70 ALA H H 1 9.0554 0.01 . 1 . 15512 . . 70 ALA HN . 19082 1 409 . 1 1 70 70 ALA C C 13 180.2427 0.11 . 1 . 12409 . . 70 ALA C . 19082 1 410 . 1 1 70 70 ALA CA C 13 56.5786 0.11 . 1 . 8887 . . 70 ALA CA . 19082 1 411 . 1 1 70 70 ALA CB C 13 16.6223 0.11 . 1 . 14578 . . 70 ALA CB . 19082 1 412 . 1 1 70 70 ALA N N 15 129.1904 0.07 . 1 . 15513 . . 70 ALA N . 19082 1 413 . 1 1 71 71 TYR H H 1 9.2845 0.01 . 1 . 15744 . . 71 TYR HN . 19082 1 414 . 1 1 71 71 TYR C C 13 177.9773 0.11 . 1 . 11536 . . 71 TYR C . 19082 1 415 . 1 1 71 71 TYR CA C 13 60.9767 0.11 . 1 . 9742 . . 71 TYR CA . 19082 1 416 . 1 1 71 71 TYR CB C 13 39.0277 0.11 . 1 . 13906 . . 71 TYR CB . 19082 1 417 . 1 1 71 71 TYR N N 15 119.0070 0.07 . 1 . 15745 . . 71 TYR N . 19082 1 418 . 1 1 72 72 LEU H H 1 6.5151 0.01 . 1 . 15444 . . 72 LEU HN . 19082 1 419 . 1 1 72 72 LEU HD11 H 1 -0.2777 0.01 . 2 . . . . 72 LEU HD11 . 19082 1 420 . 1 1 72 72 LEU HD12 H 1 -0.2777 0.01 . 2 . . . . 72 LEU HD11 . 19082 1 421 . 1 1 72 72 LEU HD13 H 1 -0.2777 0.01 . 2 . . . . 72 LEU HD11 . 19082 1 422 . 1 1 72 72 LEU HD21 H 1 0.2520 0.01 . 2 . . . . 72 LEU HD21 . 19082 1 423 . 1 1 72 72 LEU HD22 H 1 0.2520 0.01 . 2 . . . . 72 LEU HD21 . 19082 1 424 . 1 1 72 72 LEU HD23 H 1 0.2520 0.01 . 2 . . . . 72 LEU HD21 . 19082 1 425 . 1 1 72 72 LEU C C 13 180.2955 0.11 . 1 . 11329 . . 72 LEU C . 19082 1 426 . 1 1 72 72 LEU CA C 13 57.0607 0.11 . 1 . 9463 . . 72 LEU CA . 19082 1 427 . 1 1 72 72 LEU CB C 13 37.9896 0.11 . 1 . 13918 . . 72 LEU CB . 19082 1 428 . 1 1 72 72 LEU CD1 C 13 25.1995 0.11 . 2 . . . . 72 LEU CD1 . 19082 1 429 . 1 1 72 72 LEU CD2 C 13 20.3220 0.11 . 2 . . . . 72 LEU CD2 . 19082 1 430 . 1 1 72 72 LEU N N 15 118.0158 0.07 . 1 . 15446 . . 72 LEU N . 19082 1 431 . 1 1 73 73 HIS H H 1 8.3405 0.01 . 1 . 15696 . . 73 HIS HN . 19082 1 432 . 1 1 73 73 HIS C C 13 179.6283 0.11 . 1 . 11338 . . 73 HIS C . 19082 1 433 . 1 1 73 73 HIS CA C 13 57.8164 0.11 . 1 . 16572 . . 73 HIS CA . 19082 1 434 . 1 1 73 73 HIS CB C 13 28.3465 0.11 . 1 . 14362 . . 73 HIS CB . 19082 1 435 . 1 1 73 73 HIS N N 15 121.3803 0.07 . 1 . 15697 . . 73 HIS N . 19082 1 436 . 1 1 74 74 GLU H H 1 8.4293 0.01 . 1 . 16556 . . 74 GLU HN . 19082 1 437 . 1 1 74 74 GLU C C 13 176.2483 0.11 . 1 . 16566 . . 74 GLU C . 19082 1 438 . 1 1 74 74 GLU CA C 13 58.2908 0.11 . 1 . 16583 . . 74 GLU CA . 19082 1 439 . 1 1 74 74 GLU N N 15 122.8675 0.07 . 1 . 16558 . . 74 GLU N . 19082 1 440 . 1 1 75 75 ASN H H 1 6.6932 0.01 . 1 . 16010 . . 75 ASN HN . 19082 1 441 . 1 1 75 75 ASN C C 13 172.9348 0.11 . 1 . 12340 . . 75 ASN C . 19082 1 442 . 1 1 75 75 ASN CA C 13 52.4879 0.11 . 1 . 10057 . . 75 ASN CA . 19082 1 443 . 1 1 75 75 ASN CB C 13 38.1523 0.11 . 1 . 13927 . . 75 ASN CB . 19082 1 444 . 1 1 75 75 ASN N N 15 115.0967 0.07 . 1 . 16011 . . 75 ASN N . 19082 1 445 . 1 1 76 76 ASN H H 1 7.7758 0.01 . 1 . 15934 . . 76 ASN HN . 19082 1 446 . 1 1 76 76 ASN C C 13 173.2247 0.11 . 1 . 13120 . . 76 ASN C . 19082 1 447 . 1 1 76 76 ASN CA C 13 54.1783 0.11 . 1 . 10054 . . 76 ASN CA . 19082 1 448 . 1 1 76 76 ASN CB C 13 36.2652 0.11 . 1 . 14002 . . 76 ASN CB . 19082 1 449 . 1 1 76 76 ASN N N 15 115.3876 0.07 . 1 . 15935 . . 76 ASN N . 19082 1 450 . 1 1 77 77 VAL H H 1 8.1436 0.01 . 1 . 10752 . . 77 VAL HN . 19082 1 451 . 1 1 77 77 VAL HG11 H 1 0.9910 0.01 . 2 . . . . 77 VAL HG11 . 19082 1 452 . 1 1 77 77 VAL HG12 H 1 0.9910 0.01 . 2 . . . . 77 VAL HG11 . 19082 1 453 . 1 1 77 77 VAL HG13 H 1 0.9910 0.01 . 2 . . . . 77 VAL HG11 . 19082 1 454 . 1 1 77 77 VAL HG21 H 1 0.7570 0.01 . 2 . . . . 77 VAL HG21 . 19082 1 455 . 1 1 77 77 VAL HG22 H 1 0.7570 0.01 . 2 . . . . 77 VAL HG21 . 19082 1 456 . 1 1 77 77 VAL HG23 H 1 0.7570 0.01 . 2 . . . . 77 VAL HG21 . 19082 1 457 . 1 1 77 77 VAL C C 13 176.7688 0.11 . 1 . 11743 . . 77 VAL C . 19082 1 458 . 1 1 77 77 VAL CA C 13 61.7539 0.11 . 1 . 9448 . . 77 VAL CA . 19082 1 459 . 1 1 77 77 VAL CB C 13 31.2554 0.11 . 1 . 14257 . . 77 VAL CB . 19082 1 460 . 1 1 77 77 VAL CG1 C 13 22.3890 0.11 . 2 . . . . 77 VAL CG1 . 19082 1 461 . 1 1 77 77 VAL CG2 C 13 20.6360 0.11 . 2 . . . . 77 VAL CG2 . 19082 1 462 . 1 1 77 77 VAL N N 15 120.8769 0.07 . 1 . 10754 . . 77 VAL N . 19082 1 463 . 1 1 78 78 THR H H 1 8.5242 0.01 . 1 . 15910 . . 78 THR HN . 19082 1 464 . 1 1 78 78 THR C C 13 177.2901 0.11 . 1 . 11638 . . 78 THR C . 19082 1 465 . 1 1 78 78 THR CA C 13 61.3343 0.11 . 1 . 9886 . . 78 THR CA . 19082 1 466 . 1 1 78 78 THR CB C 13 68.2301 0.11 . 1 . 14629 . . 78 THR CB . 19082 1 467 . 1 1 78 78 THR N N 15 116.4085 0.07 . 1 . 15911 . . 78 THR N . 19082 1 468 . 1 1 79 79 ILE H H 1 6.2624 0.01 . 1 . 16012 . . 79 ILE HN . 19082 1 469 . 1 1 79 79 ILE HD11 H 1 0.7021 0.01 . 1 . . . . 79 ILE HD11 . 19082 1 470 . 1 1 79 79 ILE HD12 H 1 0.7021 0.01 . 1 . . . . 79 ILE HD11 . 19082 1 471 . 1 1 79 79 ILE HD13 H 1 0.7021 0.01 . 1 . . . . 79 ILE HD11 . 19082 1 472 . 1 1 79 79 ILE C C 13 174.7448 0.11 . 1 . 12070 . . 79 ILE C . 19082 1 473 . 1 1 79 79 ILE CA C 13 64.0962 0.11 . 1 . 10129 . . 79 ILE CA . 19082 1 474 . 1 1 79 79 ILE CB C 13 35.1794 0.11 . 1 . 14068 . . 79 ILE CB . 19082 1 475 . 1 1 79 79 ILE CD1 C 13 13.4833 0.11 . 1 . . . . 79 ILE CD1 . 19082 1 476 . 1 1 79 79 ILE N N 15 113.7188 0.07 . 1 . 16013 . . 79 ILE N . 19082 1 477 . 1 1 80 80 TRP H H 1 7.8335 0.01 . 1 . 16203 . . 80 TRP HN . 19082 1 478 . 1 1 80 80 TRP CA C 13 58.8246 0.11 . 1 . 10828 . . 80 TRP CA . 19082 1 479 . 1 1 80 80 TRP N N 15 118.7947 0.07 . 1 . 16204 . . 80 TRP N . 19082 1 480 . 1 1 81 81 ASP H H 1 7.5023 0.01 . 1 . 10827 . . 81 ASP HN . 19082 1 481 . 1 1 81 81 ASP C C 13 179.7003 0.11 . 1 . 12496 . . 81 ASP C . 19082 1 482 . 1 1 81 81 ASP CA C 13 57.9445 0.11 . 1 . 10015 . . 81 ASP CA . 19082 1 483 . 1 1 81 81 ASP CB C 13 39.1711 0.11 . 1 . 13900 . . 81 ASP CB . 19082 1 484 . 1 1 81 81 ASP N N 15 120.4085 0.07 . 1 . 10829 . . 81 ASP N . 19082 1 485 . 1 1 82 82 GLU H H 1 8.2475 0.01 . 1 . 14460 . . 82 GLU HN . 19082 1 486 . 1 1 82 82 GLU C C 13 176.8977 0.11 . 1 . 11746 . . 82 GLU C . 19082 1 487 . 1 1 82 82 GLU CA C 13 58.9636 0.11 . 1 . 10006 . . 82 GLU CA . 19082 1 488 . 1 1 82 82 GLU CB C 13 25.9630 0.11 . 1 . 14458 . . 82 GLU CB . 19082 1 489 . 1 1 82 82 GLU N N 15 115.8192 0.07 . 1 . 14462 . . 82 GLU N . 19082 1 490 . 1 1 83 83 TRP H H 1 7.0614 0.01 . 1 . 11046 . . 83 TRP HN . 19082 1 491 . 1 1 83 83 TRP CA C 13 60.0291 0.11 . 1 . 10405 . . 83 TRP CA . 19082 1 492 . 1 1 83 83 TRP CB C 13 28.9407 0.11 . 1 . 14404 . . 83 TRP CB . 19082 1 493 . 1 1 83 83 TRP N N 15 116.0968 0.07 . 1 . 11048 . . 83 TRP N . 19082 1 494 . 1 1 84 84 ALA H H 1 7.0474 0.01 . 1 . 15668 . . 84 ALA HN . 19082 1 495 . 1 1 84 84 ALA C C 13 177.2941 0.11 . 1 . 12640 . . 84 ALA C . 19082 1 496 . 1 1 84 84 ALA CA C 13 51.1659 0.11 . 1 . 9328 . . 84 ALA CA . 19082 1 497 . 1 1 84 84 ALA CB C 13 19.8121 0.11 . 1 . 15439 . . 84 ALA CB . 19082 1 498 . 1 1 84 84 ALA N N 15 122.9054 0.07 . 1 . 15669 . . 84 ALA N . 19082 1 499 . 1 1 85 85 ASP H H 1 8.2738 0.01 . 1 . 15710 . . 85 ASP HN . 19082 1 500 . 1 1 85 85 ASP C C 13 178.6490 0.11 . 1 . 12517 . . 85 ASP C . 19082 1 501 . 1 1 85 85 ASP CA C 13 52.3456 0.11 . 1 . 9496 . . 85 ASP CA . 19082 1 502 . 1 1 85 85 ASP CB C 13 40.0307 0.11 . 1 . 13747 . . 85 ASP CB . 19082 1 503 . 1 1 85 85 ASP N N 15 121.1457 0.07 . 1 . 15711 . . 85 ASP N . 19082 1 504 . 1 1 86 86 GLU H H 1 9.0259 0.01 . 1 . 11460 . . 86 GLU HN . 19082 1 505 . 1 1 86 86 GLU C C 13 177.0654 0.11 . 1 . 11617 . . 86 GLU C . 19082 1 506 . 1 1 86 86 GLU CA C 13 58.4573 0.11 . 1 . 9763 . . 86 GLU CA . 19082 1 507 . 1 1 86 86 GLU CB C 13 28.0364 0.11 . 1 . 14377 . . 86 GLU CB . 19082 1 508 . 1 1 86 86 GLU N N 15 118.0723 0.07 . 1 . 11462 . . 86 GLU N . 19082 1 509 . 1 1 87 87 ASN H H 1 8.2738 0.01 . 1 . 15856 . . 87 ASN HN . 19082 1 510 . 1 1 87 87 ASN C C 13 175.6106 0.11 . 1 . 11920 . . 87 ASN C . 19082 1 511 . 1 1 87 87 ASN CA C 13 52.6040 0.11 . 1 . 9871 . . 87 ASN CA . 19082 1 512 . 1 1 87 87 ASN CB C 13 39.0966 0.11 . 1 . 13912 . . 87 ASN CB . 19082 1 513 . 1 1 87 87 ASN N N 15 117.6522 0.07 . 1 . 15857 . . 87 ASN N . 19082 1 514 . 1 1 88 88 GLY H H 1 8.3331 0.01 . 1 . 16056 . . 88 GLY HN . 19082 1 515 . 1 1 88 88 GLY C C 13 173.2432 0.11 . 1 . 12277 . . 88 GLY C . 19082 1 516 . 1 1 88 88 GLY CA C 13 45.0334 0.11 . 1 . 10324 . . 88 GLY CA . 19082 1 517 . 1 1 88 88 GLY N N 15 110.0374 0.07 . 1 . 16057 . . 88 GLY N . 19082 1 518 . 1 1 89 89 ASP C C 13 177.6891 0.11 . 1 . 12631 . . 89 ASP C . 19082 1 519 . 1 1 89 89 ASP CA C 13 55.8490 0.11 . 1 . 10714 . . 89 ASP CA . 19082 1 520 . 1 1 89 89 ASP CB C 13 42.3878 0.11 . 1 . 13639 . . 89 ASP CB . 19082 1 521 . 1 1 90 90 LEU H H 1 7.9544 0.01 . 1 . 15718 . . 90 LEU HN . 19082 1 522 . 1 1 90 90 LEU HD11 H 1 0.9210 0.01 . 2 . . . . 90 LEU HD11 . 19082 1 523 . 1 1 90 90 LEU HD12 H 1 0.9210 0.01 . 2 . . . . 90 LEU HD11 . 19082 1 524 . 1 1 90 90 LEU HD13 H 1 0.9210 0.01 . 2 . . . . 90 LEU HD11 . 19082 1 525 . 1 1 90 90 LEU HD21 H 1 1.2820 0.01 . 2 . . . . 90 LEU HD21 . 19082 1 526 . 1 1 90 90 LEU HD22 H 1 1.2820 0.01 . 2 . . . . 90 LEU HD21 . 19082 1 527 . 1 1 90 90 LEU HD23 H 1 1.2820 0.01 . 2 . . . . 90 LEU HD21 . 19082 1 528 . 1 1 90 90 LEU C C 13 176.8222 0.11 . 1 . 11716 . . 90 LEU C . 19082 1 529 . 1 1 90 90 LEU CA C 13 54.2295 0.11 . 1 . 17410 . . 90 LEU CA . 19082 1 530 . 1 1 90 90 LEU CB C 13 44.0319 0.11 . 1 . 17409 . . 90 LEU CB . 19082 1 531 . 1 1 90 90 LEU CD1 C 13 27.5103 0.11 . 2 . . . . 90 LEU CD1 . 19082 1 532 . 1 1 90 90 LEU CD2 C 13 23.7140 0.11 . 2 . . . . 90 LEU CD2 . 19082 1 533 . 1 1 90 90 LEU N N 15 122.2581 0.07 . 1 . 15719 . . 90 LEU N . 19082 1 534 . 1 1 91 91 GLY H H 1 8.0315 0.01 . 1 . 16080 . . 91 GLY HN . 19082 1 535 . 1 1 91 91 GLY C C 13 173.8005 0.11 . 1 . 12169 . . 91 GLY C . 19082 1 536 . 1 1 91 91 GLY CA C 13 43.8080 0.11 . 1 . 13588 . . 91 GLY CA . 19082 1 537 . 1 1 91 91 GLY N N 15 108.1692 0.07 . 1 . 16081 . . 91 GLY N . 19082 1 538 . 1 1 92 92 PRO C C 13 175.1898 0.11 . 1 . 12943 . . 92 PRO C . 19082 1 539 . 1 1 92 92 PRO CA C 13 62.5720 0.11 . 1 . 11107 . . 92 PRO CA . 19082 1 540 . 1 1 92 92 PRO CB C 13 28.0222 0.11 . 1 . 15325 . . 92 PRO CB . 19082 1 541 . 1 1 93 93 VAL H H 1 8.5960 0.01 . 1 . 11088 . . 93 VAL HN . 19082 1 542 . 1 1 93 93 VAL HG11 H 1 0.8410 0.01 . 2 . . . . 93 VAL HG11 . 19082 1 543 . 1 1 93 93 VAL HG12 H 1 0.8410 0.01 . 2 . . . . 93 VAL HG11 . 19082 1 544 . 1 1 93 93 VAL HG13 H 1 0.8410 0.01 . 2 . . . . 93 VAL HG11 . 19082 1 545 . 1 1 93 93 VAL HG21 H 1 0.7760 0.01 . 2 . . . . 93 VAL HG21 . 19082 1 546 . 1 1 93 93 VAL HG22 H 1 0.7760 0.01 . 2 . . . . 93 VAL HG21 . 19082 1 547 . 1 1 93 93 VAL HG23 H 1 0.7760 0.01 . 2 . . . . 93 VAL HG21 . 19082 1 548 . 1 1 93 93 VAL C C 13 174.1199 0.11 . 1 . 12163 . . 93 VAL C . 19082 1 549 . 1 1 93 93 VAL CA C 13 59.8285 0.11 . 1 . 11221 . . 93 VAL CA . 19082 1 550 . 1 1 93 93 VAL CB C 13 30.7441 0.11 . 1 . 15259 . . 93 VAL CB . 19082 1 551 . 1 1 93 93 VAL CG1 C 13 21.5410 0.11 . 2 . . . . 93 VAL CG1 . 19082 1 552 . 1 1 93 93 VAL CG2 C 13 18.0670 0.11 . 2 . . . . 93 VAL CG2 . 19082 1 553 . 1 1 93 93 VAL N N 15 115.1800 0.07 . 1 . 11090 . . 93 VAL N . 19082 1 554 . 1 1 94 94 TYR H H 1 5.8270 0.01 . 1 . 16054 . . 94 TYR HN . 19082 1 555 . 1 1 94 94 TYR CA C 13 60.6469 0.11 . 1 . 8815 . . 94 TYR CA . 19082 1 556 . 1 1 94 94 TYR N N 15 111.5594 0.07 . 1 . 16055 . . 94 TYR N . 19082 1 557 . 1 1 95 95 GLY H H 1 7.6923 0.01 . 1 . 15492 . . 95 GLY HN . 19082 1 558 . 1 1 95 95 GLY CA C 13 47.7429 0.11 . 1 . 9715 . . 95 GLY CA . 19082 1 559 . 1 1 95 95 GLY N N 15 102.98 0.07 . 1 . 15493 . . 95 GLY N . 19082 1 560 . 1 1 96 96 LYS H H 1 6.6197 0.01 . 1 . 11547 . . 96 LYS HN . 19082 1 561 . 1 1 96 96 LYS C C 13 177.9822 0.11 . 1 . 11545 . . 96 LYS C . 19082 1 562 . 1 1 96 96 LYS CA C 13 57.5928 0.11 . 1 . 11194 . . 96 LYS CA . 19082 1 563 . 1 1 96 96 LYS CB C 13 31.2222 0.11 . 1 . 14272 . . 96 LYS CB . 19082 1 564 . 1 1 96 96 LYS N N 15 119.5905 0.07 . 1 . 11549 . . 96 LYS N . 19082 1 565 . 1 1 97 97 GLN H H 1 7.0259 0.01 . 1 . 16046 . . 97 GLN HN . 19082 1 566 . 1 1 97 97 GLN C C 13 179.2545 0.11 . 1 . 11404 . . 97 GLN C . 19082 1 567 . 1 1 97 97 GLN CA C 13 56.2457 0.11 . 1 . 9916 . . 97 GLN CA . 19082 1 568 . 1 1 97 97 GLN CB C 13 26.5825 0.11 . 1 . 14473 . . 97 GLN CB . 19082 1 569 . 1 1 97 97 GLN N N 15 113.2414 0.07 . 1 . 16047 . . 97 GLN N . 19082 1 570 . 1 1 98 98 TRP H H 1 9.1796 0.01 . 1 . 11007 . . 98 TRP HN . 19082 1 571 . 1 1 98 98 TRP C C 13 178.3755 0.11 . 1 . 11467 . . 98 TRP C . 19082 1 572 . 1 1 98 98 TRP CA C 13 59.7734 0.11 . 1 . 17407 . . 98 TRP CA . 19082 1 573 . 1 1 98 98 TRP CB C 13 29.2430 0.11 . 1 . 14386 . . 98 TRP CB . 19082 1 574 . 1 1 98 98 TRP N N 15 116.9384 0.07 . 1 . 11009 . . 98 TRP N . 19082 1 575 . 1 1 99 99 ARG H H 1 7.5734 0.01 . 1 . 16032 . . 99 ARG HN . 19082 1 576 . 1 1 99 99 ARG C C 13 176.8149 0.11 . 1 . 11770 . . 99 ARG C . 19082 1 577 . 1 1 99 99 ARG CA C 13 53.4449 0.11 . 1 . 10543 . . 99 ARG CA . 19082 1 578 . 1 1 99 99 ARG CB C 13 28.6910 0.11 . 1 . 14425 . . 99 ARG CB . 19082 1 579 . 1 1 99 99 ARG N N 15 112.1063 0.07 . 1 . 16033 . . 99 ARG N . 19082 1 580 . 1 1 100 100 ALA H H 1 8.5714 0.01 . 1 . 16096 . . 100 ALA HN . 19082 1 581 . 1 1 100 100 ALA C C 13 174.7622 0.11 . 1 . 11977 . . 100 ALA C . 19082 1 582 . 1 1 100 100 ALA CA C 13 51.2115 0.11 . 1 . 9064 . . 100 ALA CA . 19082 1 583 . 1 1 100 100 ALA CB C 13 17.1141 0.11 . 1 . 14554 . . 100 ALA CB . 19082 1 584 . 1 1 100 100 ALA N N 15 127.4522 0.07 . 1 . 16097 . . 100 ALA N . 19082 1 585 . 1 1 101 101 TRP H H 1 8.4083 0.01 . 1 . 10584 . . 101 TRP HN . 19082 1 586 . 1 1 101 101 TRP C C 13 176.5286 0.11 . 1 . 11686 . . 101 TRP C . 19082 1 587 . 1 1 101 101 TRP CA C 13 55.8816 0.11 . 1 . 9028 . . 101 TRP CA . 19082 1 588 . 1 1 101 101 TRP CB C 13 26.5953 0.11 . 1 . 14440 . . 101 TRP CB . 19082 1 589 . 1 1 101 101 TRP N N 15 126.4372 0.07 . 1 . 10586 . . 101 TRP N . 19082 1 590 . 1 1 104 104 PRO C C 13 176.0647 0.11 . 1 . 12880 . . 104 PRO C . 19082 1 591 . 1 1 104 104 PRO CA C 13 64.5290 0.11 . 1 . 10174 . . 104 PRO CA . 19082 1 592 . 1 1 104 104 PRO CB C 13 30.5723 0.11 . 1 . 15256 . . 104 PRO CB . 19082 1 593 . 1 1 105 105 ASP H H 1 7.9405 0.01 . 1 . 16026 . . 105 ASP HN . 19082 1 594 . 1 1 105 105 ASP C C 13 176.3184 0.11 . 1 . 12883 . . 105 ASP C . 19082 1 595 . 1 1 105 105 ASP CA C 13 52.5018 0.11 . 1 . 11269 . . 105 ASP CA . 19082 1 596 . 1 1 105 105 ASP CB C 13 39.1695 0.11 . 1 . 13945 . . 105 ASP CB . 19082 1 597 . 1 1 105 105 ASP N N 15 112.7706 0.07 . 1 . 16027 . . 105 ASP N . 19082 1 598 . 1 1 106 106 GLY H H 1 7.5820 0.01 . 1 . 11775 . . 106 GLY HN . 19082 1 599 . 1 1 106 106 GLY C C 13 174.7723 0.11 . 1 . 12082 . . 106 GLY C . 19082 1 600 . 1 1 106 106 GLY CA C 13 45.8328 0.11 . 1 . 9721 . . 106 GLY CA . 19082 1 601 . 1 1 106 106 GLY N N 15 107.4949 0.07 . 1 . 11777 . . 106 GLY N . 19082 1 602 . 1 1 107 107 ARG H H 1 7.2858 0.01 . 1 . 11532 . . 107 ARG HN . 19082 1 603 . 1 1 107 107 ARG C C 13 175.4624 0.11 . 1 . 12928 . . 107 ARG C . 19082 1 604 . 1 1 107 107 ARG CA C 13 54.4256 0.11 . 1 . 10948 . . 107 ARG CA . 19082 1 605 . 1 1 107 107 ARG CB C 13 30.6943 0.11 . 1 . 15235 . . 107 ARG CB . 19082 1 606 . 1 1 107 107 ARG N N 15 119.7730 0.07 . 1 . 11534 . . 107 ARG N . 19082 1 607 . 1 1 108 108 HIS H H 1 8.1083 0.01 . 1 . 15854 . . 108 HIS HN . 19082 1 608 . 1 1 108 108 HIS C C 13 175.1059 0.11 . 1 . 11881 . . 108 HIS C . 19082 1 609 . 1 1 108 108 HIS CA C 13 55.6597 0.11 . 1 . 10612 . . 108 HIS CA . 19082 1 610 . 1 1 108 108 HIS CB C 13 32.0696 0.11 . 1 . 15124 . . 108 HIS CB . 19082 1 611 . 1 1 108 108 HIS N N 15 118.8275 0.07 . 1 . 15855 . . 108 HIS N . 19082 1 612 . 1 1 109 109 ILE H H 1 9.5629 0.01 . 1 . 13266 . . 109 ILE HN . 19082 1 613 . 1 1 109 109 ILE HD11 H 1 0.6434 0.01 . 1 . . . . 109 ILE HD11 . 19082 1 614 . 1 1 109 109 ILE HD12 H 1 0.6434 0.01 . 1 . . . . 109 ILE HD11 . 19082 1 615 . 1 1 109 109 ILE HD13 H 1 0.6434 0.01 . 1 . . . . 109 ILE HD11 . 19082 1 616 . 1 1 109 109 ILE C C 13 174.1988 0.11 . 1 . 13057 . . 109 ILE C . 19082 1 617 . 1 1 109 109 ILE CA C 13 60.2446 0.11 . 1 . 10552 . . 109 ILE CA . 19082 1 618 . 1 1 109 109 ILE CB C 13 38.9209 0.11 . 1 . 13852 . . 109 ILE CB . 19082 1 619 . 1 1 109 109 ILE CD1 C 13 13.3126 0.11 . 1 . . . . 109 ILE CD1 . 19082 1 620 . 1 1 109 109 ILE N N 15 125.4393 0.07 . 1 . 13268 . . 109 ILE N . 19082 1 621 . 1 1 110 110 ASP H H 1 8.6060 0.01 . 1 . 15550 . . 110 ASP HN . 19082 1 622 . 1 1 110 110 ASP C C 13 178.1117 0.11 . 1 . 12547 . . 110 ASP C . 19082 1 623 . 1 1 110 110 ASP CA C 13 51.5687 0.11 . 1 . 10579 . . 110 ASP CA . 19082 1 624 . 1 1 110 110 ASP CB C 13 39.1954 0.11 . 1 . 14854 . . 110 ASP CB . 19082 1 625 . 1 1 110 110 ASP N N 15 126.4670 0.07 . 1 . 15551 . . 110 ASP N . 19082 1 626 . 1 1 111 111 GLN H H 1 8.4368 0.01 . 1 . 15556 . . 111 GLN HN . 19082 1 627 . 1 1 111 111 GLN C C 13 177.5768 0.11 . 1 . 11500 . . 111 GLN C . 19082 1 628 . 1 1 111 111 GLN CA C 13 59.2095 0.11 . 1 . 10909 . . 111 GLN CA . 19082 1 629 . 1 1 111 111 GLN CB C 13 31.5184 0.11 . 1 . 14173 . . 111 GLN CB . 19082 1 630 . 1 1 111 111 GLN N N 15 127.0561 0.07 . 1 . 15557 . . 111 GLN N . 19082 1 631 . 1 1 112 112 ILE H H 1 7.9295 0.01 . 1 . 15810 . . 112 ILE HN . 19082 1 632 . 1 1 112 112 ILE HD11 H 1 0.4401 0.01 . 1 . . . . 112 ILE HD11 . 19082 1 633 . 1 1 112 112 ILE HD12 H 1 0.4401 0.01 . 1 . . . . 112 ILE HD11 . 19082 1 634 . 1 1 112 112 ILE HD13 H 1 0.4401 0.01 . 1 . . . . 112 ILE HD11 . 19082 1 635 . 1 1 112 112 ILE C C 13 177.1483 0.11 . 1 . 11611 . . 112 ILE C . 19082 1 636 . 1 1 112 112 ILE CA C 13 61.1410 0.11 . 1 . 9739 . . 112 ILE CA . 19082 1 637 . 1 1 112 112 ILE CB C 13 33.8170 0.11 . 1 . 14044 . . 112 ILE CB . 19082 1 638 . 1 1 112 112 ILE CD1 C 13 6.39 0.11 . 1 . . . . 112 ILE CD1 . 19082 1 639 . 1 1 112 112 ILE N N 15 119.0074 0.07 . 1 . 15811 . . 112 ILE N . 19082 1 640 . 1 1 113 113 THR H H 1 7.6423 0.01 . 1 . 10893 . . 113 THR HN . 19082 1 641 . 1 1 113 113 THR C C 13 177.1506 0.11 . 1 . 11623 . . 113 THR C . 19082 1 642 . 1 1 113 113 THR CA C 13 67.3250 0.11 . 1 . 9727 . . 113 THR CA . 19082 1 643 . 1 1 113 113 THR N N 15 118.3131 0.07 . 1 . 10895 . . 113 THR N . 19082 1 644 . 1 1 114 114 THR C C 13 176.1827 0.11 . 1 . 12853 . . 114 THR C . 19082 1 645 . 1 1 115 115 VAL H H 1 7.9671 0.01 . 1 . 15794 . . 115 VAL HN . 19082 1 646 . 1 1 115 115 VAL HG11 H 1 0.6100 0.01 . 2 . . . . 115 VAL HG11 . 19082 1 647 . 1 1 115 115 VAL HG12 H 1 0.6100 0.01 . 2 . . . . 115 VAL HG11 . 19082 1 648 . 1 1 115 115 VAL HG13 H 1 0.6100 0.01 . 2 . . . . 115 VAL HG11 . 19082 1 649 . 1 1 115 115 VAL HG21 H 1 0.9360 0.01 . 2 . . . . 115 VAL HG21 . 19082 1 650 . 1 1 115 115 VAL HG22 H 1 0.9360 0.01 . 2 . . . . 115 VAL HG21 . 19082 1 651 . 1 1 115 115 VAL HG23 H 1 0.9360 0.01 . 2 . . . . 115 VAL HG21 . 19082 1 652 . 1 1 115 115 VAL C C 13 177.5907 0.11 . 1 . 11530 . . 115 VAL C . 19082 1 653 . 1 1 115 115 VAL CA C 13 65.0710 0.11 . 1 . 10681 . . 115 VAL CA . 19082 1 654 . 1 1 115 115 VAL CB C 13 30.2434 0.11 . 1 . 14260 . . 115 VAL CB . 19082 1 655 . 1 1 115 115 VAL CG1 C 13 22.5130 0.11 . 2 . . . . 115 VAL CG1 . 19082 1 656 . 1 1 115 115 VAL CG2 C 13 21.9310 0.11 . 2 . . . . 115 VAL CG2 . 19082 1 657 . 1 1 115 115 VAL N N 15 120.3580 0.07 . 1 . 15795 . . 115 VAL N . 19082 1 658 . 1 1 116 116 LEU H H 1 7.7017 0.01 . 1 . 15720 . . 116 LEU HN . 19082 1 659 . 1 1 116 116 LEU HD11 H 1 0.7580 0.01 . 2 . . . . 116 LEU HD11 . 19082 1 660 . 1 1 116 116 LEU HD12 H 1 0.7580 0.01 . 2 . . . . 116 LEU HD11 . 19082 1 661 . 1 1 116 116 LEU HD13 H 1 0.7580 0.01 . 2 . . . . 116 LEU HD11 . 19082 1 662 . 1 1 116 116 LEU HD21 H 1 0.7309 0.01 . 2 . . . . 116 LEU HD21 . 19082 1 663 . 1 1 116 116 LEU HD22 H 1 0.7309 0.01 . 2 . . . . 116 LEU HD21 . 19082 1 664 . 1 1 116 116 LEU HD23 H 1 0.7309 0.01 . 2 . . . . 116 LEU HD21 . 19082 1 665 . 1 1 116 116 LEU C C 13 178.5666 0.11 . 1 . 11422 . . 116 LEU C . 19082 1 666 . 1 1 116 116 LEU CA C 13 57.9971 0.11 . 1 . 9907 . . 116 LEU CA . 19082 1 667 . 1 1 116 116 LEU CB C 13 40.8017 0.11 . 1 . 13798 . . 116 LEU CB . 19082 1 668 . 1 1 116 116 LEU CD1 C 13 25.5920 0.11 . 2 . . . . 116 LEU CD1 . 19082 1 669 . 1 1 116 116 LEU CD2 C 13 24.7974 0.11 . 2 . . . . 116 LEU CD2 . 19082 1 670 . 1 1 116 116 LEU N N 15 122.0747 0.07 . 1 . 15721 . . 116 LEU N . 19082 1 671 . 1 1 117 117 ASN H H 1 7.6856 0.01 . 1 . 15926 . . 117 ASN HN . 19082 1 672 . 1 1 117 117 ASN C C 13 178.5091 0.11 . 1 . 11473 . . 117 ASN C . 19082 1 673 . 1 1 117 117 ASN CA C 13 56.0550 0.11 . 1 . 10708 . . 117 ASN CA . 19082 1 674 . 1 1 117 117 ASN CB C 13 37.6641 0.11 . 1 . 13924 . . 117 ASN CB . 19082 1 675 . 1 1 117 117 ASN N N 15 116.2597 0.07 . 1 . 15927 . . 117 ASN N . 19082 1 676 . 1 1 118 118 GLN H H 1 8.4095 0.01 . 1 . 15694 . . 118 GLN HN . 19082 1 677 . 1 1 118 118 GLN C C 13 178.2358 0.11 . 1 . 11419 . . 118 GLN C . 19082 1 678 . 1 1 118 118 GLN CA C 13 59.1951 0.11 . 1 . 17149 . . 118 GLN CA . 19082 1 679 . 1 1 118 118 GLN CB C 13 29.6324 0.11 . 1 . 14248 . . 118 GLN CB . 19082 1 680 . 1 1 118 118 GLN N N 15 121.9390 0.07 . 1 . 15695 . . 118 GLN N . 19082 1 681 . 1 1 119 119 LEU H H 1 8.6480 0.01 . 1 . 17137 . . 119 LEU HN . 19082 1 682 . 1 1 119 119 LEU C C 13 178.0603 0.11 . 1 . 12613 . . 119 LEU C . 19082 1 683 . 1 1 119 119 LEU CA C 13 57.6553 0.11 . 1 . 11197 . . 119 LEU CA . 19082 1 684 . 1 1 119 119 LEU CB C 13 41.6547 0.11 . 1 . 14839 . . 119 LEU CB . 19082 1 685 . 1 1 119 119 LEU N N 15 119.3462 0.07 . 1 . 17139 . . 119 LEU N . 19082 1 686 . 1 1 120 120 LYS H H 1 7.2465 0.01 . 1 . 16036 . . 120 LYS HN . 19082 1 687 . 1 1 120 120 LYS C C 13 178.4373 0.11 . 1 . 11488 . . 120 LYS C . 19082 1 688 . 1 1 120 120 LYS CA C 13 58.2460 0.11 . 1 . 11134 . . 120 LYS CA . 19082 1 689 . 1 1 120 120 LYS CB C 13 32.8617 0.11 . 1 . 14197 . . 120 LYS CB . 19082 1 690 . 1 1 120 120 LYS N N 15 113.1790 0.07 . 1 . 16037 . . 120 LYS N . 19082 1 691 . 1 1 121 121 ASN H H 1 8.0046 0.01 . 1 . 12066 . . 121 ASN HN . 19082 1 692 . 1 1 121 121 ASN C C 13 174.7738 0.11 . 1 . 13003 . . 121 ASN C . 19082 1 693 . 1 1 121 121 ASN CA C 13 54.0489 0.11 . 1 . 9217 . . 121 ASN CA . 19082 1 694 . 1 1 121 121 ASN CB C 13 40.3511 0.11 . 1 . 13816 . . 121 ASN CB . 19082 1 695 . 1 1 121 121 ASN N N 15 114.5642 0.07 . 1 . 12068 . . 121 ASN N . 19082 1 696 . 1 1 122 122 ASP H H 1 9.1926 0.01 . 1 . 10653 . . 122 ASP HN . 19082 1 697 . 1 1 122 122 ASP C C 13 172.4997 0.11 . 1 . 12298 . . 122 ASP C . 19082 1 698 . 1 1 122 122 ASP CA C 13 52.1567 0.11 . 1 . 9229 . . 122 ASP CA . 19082 1 699 . 1 1 122 122 ASP CB C 13 40.5552 0.11 . 1 . 13711 . . 122 ASP CB . 19082 1 700 . 1 1 122 122 ASP N N 15 123.6323 0.07 . 1 . 10655 . . 122 ASP N . 19082 1 701 . 1 1 123 123 PRO C C 13 175.9450 0.11 . 1 . 12874 . . 123 PRO C . 19082 1 702 . 1 1 123 123 PRO CA C 13 64.5393 0.11 . 1 . 11104 . . 123 PRO CA . 19082 1 703 . 1 1 123 123 PRO CB C 13 30.0620 0.11 . 1 . 14308 . . 123 PRO CB . 19082 1 704 . 1 1 124 124 ASP H H 1 7.9215 0.01 . 1 . 14505 . . 124 ASP HN . 19082 1 705 . 1 1 124 124 ASP C C 13 176.9305 0.11 . 1 . 11650 . . 124 ASP C . 19082 1 706 . 1 1 124 124 ASP CA C 13 54.6981 0.11 . 1 . 11077 . . 124 ASP CA . 19082 1 707 . 1 1 124 124 ASP CB C 13 40.4357 0.11 . 1 . 13813 . . 124 ASP CB . 19082 1 708 . 1 1 124 124 ASP N N 15 114.9814 0.07 . 1 . 14507 . . 124 ASP N . 19082 1 709 . 1 1 125 125 SER H H 1 7.9530 0.01 . 1 . 15928 . . 125 SER HN . 19082 1 710 . 1 1 125 125 SER C C 13 176.2946 0.11 . 1 . 11845 . . 125 SER C . 19082 1 711 . 1 1 125 125 SER CA C 13 59.0317 0.11 . 1 . 8941 . . 125 SER CA . 19082 1 712 . 1 1 125 125 SER CB C 13 62.2638 0.11 . 1 . 13333 . . 125 SER CB . 19082 1 713 . 1 1 125 125 SER N N 15 116.1566 0.07 . 1 . 15929 . . 125 SER N . 19082 1 714 . 1 1 126 126 ARG H H 1 8.5132 0.01 . 1 . 12828 . . 126 ARG HN . 19082 1 715 . 1 1 126 126 ARG CA C 13 56.2651 0.11 . 1 . 8944 . . 126 ARG CA . 19082 1 716 . 1 1 126 126 ARG N N 15 127.6533 0.07 . 1 . 12830 . . 126 ARG N . 19082 1 717 . 1 1 127 127 ARG H H 1 8.6908 0.01 . 1 . 15684 . . 127 ARG HN . 19082 1 718 . 1 1 127 127 ARG C C 13 174.9683 0.11 . 1 . 12907 . . 127 ARG C . 19082 1 719 . 1 1 127 127 ARG CA C 13 54.2375 0.11 . 1 . 9490 . . 127 ARG CA . 19082 1 720 . 1 1 127 127 ARG CB C 13 29.6302 0.11 . 1 . 14251 . . 127 ARG CB . 19082 1 721 . 1 1 127 127 ARG N N 15 121.5945 0.07 . 1 . 15685 . . 127 ARG N . 19082 1 722 . 1 1 128 128 ILE H H 1 8.5001 0.01 . 1 . 15588 . . 128 ILE HN . 19082 1 723 . 1 1 128 128 ILE HD11 H 1 0.7198 0.01 . 1 . . . . 128 ILE HD11 . 19082 1 724 . 1 1 128 128 ILE HD12 H 1 0.7198 0.01 . 1 . . . . 128 ILE HD11 . 19082 1 725 . 1 1 128 128 ILE HD13 H 1 0.7198 0.01 . 1 . . . . 128 ILE HD11 . 19082 1 726 . 1 1 128 128 ILE C C 13 174.4192 0.11 . 1 . 12973 . . 128 ILE C . 19082 1 727 . 1 1 128 128 ILE CA C 13 61.5319 0.11 . 1 . 10498 . . 128 ILE CA . 19082 1 728 . 1 1 128 128 ILE CB C 13 33.7809 0.11 . 1 . 15055 . . 128 ILE CB . 19082 1 729 . 1 1 128 128 ILE CD1 C 13 12.9399 0.11 . 1 . . . . 128 ILE CD1 . 19082 1 730 . 1 1 128 128 ILE N N 15 124.7292 0.07 . 1 . 15589 . . 128 ILE N . 19082 1 731 . 1 1 129 129 ILE H H 1 7.5630 0.01 . 1 . 15530 . . 129 ILE HN . 19082 1 732 . 1 1 129 129 ILE HD11 H 1 -0.0343 0.01 . 1 . . . . 129 ILE HD11 . 19082 1 733 . 1 1 129 129 ILE HD12 H 1 -0.0343 0.01 . 1 . . . . 129 ILE HD11 . 19082 1 734 . 1 1 129 129 ILE HD13 H 1 -0.0343 0.01 . 1 . . . . 129 ILE HD11 . 19082 1 735 . 1 1 129 129 ILE C C 13 175.2602 0.11 . 1 . 11866 . . 129 ILE C . 19082 1 736 . 1 1 129 129 ILE CA C 13 58.3437 0.11 . 1 . 10528 . . 129 ILE CA . 19082 1 737 . 1 1 129 129 ILE CB C 13 43.2616 0.11 . 1 . 14749 . . 129 ILE CB . 19082 1 738 . 1 1 129 129 ILE CD1 C 13 13.2336 0.11 . 1 . . . . 129 ILE CD1 . 19082 1 739 . 1 1 129 129 ILE N N 15 128.8847 0.07 . 1 . 15531 . . 129 ILE N . 19082 1 740 . 1 1 130 130 VAL H H 1 7.8363 0.01 . 1 . 15568 . . 130 VAL HN . 19082 1 741 . 1 1 130 130 VAL HG11 H 1 -0.1630 0.01 . 2 . . . . 130 VAL HG11 . 19082 1 742 . 1 1 130 130 VAL HG12 H 1 -0.1630 0.01 . 2 . . . . 130 VAL HG11 . 19082 1 743 . 1 1 130 130 VAL HG13 H 1 -0.1630 0.01 . 2 . . . . 130 VAL HG11 . 19082 1 744 . 1 1 130 130 VAL HG21 H 1 0.1800 0.01 . 2 . . . . 130 VAL HG21 . 19082 1 745 . 1 1 130 130 VAL HG22 H 1 0.1800 0.01 . 2 . . . . 130 VAL HG21 . 19082 1 746 . 1 1 130 130 VAL HG23 H 1 0.1800 0.01 . 2 . . . . 130 VAL HG21 . 19082 1 747 . 1 1 130 130 VAL C C 13 173.5958 0.11 . 1 . 13084 . . 130 VAL C . 19082 1 748 . 1 1 130 130 VAL CA C 13 59.9454 0.11 . 1 . 10990 . . 130 VAL CA . 19082 1 749 . 1 1 130 130 VAL CB C 13 31.4120 0.11 . 1 . 14224 . . 130 VAL CB . 19082 1 750 . 1 1 130 130 VAL CG1 C 13 20.7290 0.11 . 2 . . . . 130 VAL CG1 . 19082 1 751 . 1 1 130 130 VAL CG2 C 13 21.9440 0.11 . 2 . . . . 130 VAL CG2 . 19082 1 752 . 1 1 130 130 VAL N N 15 127.2524 0.07 . 1 . 15569 . . 130 VAL N . 19082 1 753 . 1 1 131 131 SER H H 1 8.9123 0.01 . 1 . 13221 . . 131 SER HN . 19082 1 754 . 1 1 131 131 SER C C 13 175.1941 0.11 . 1 . 11926 . . 131 SER C . 19082 1 755 . 1 1 131 131 SER CA C 13 54.2016 0.11 . 1 . 10540 . . 131 SER CA . 19082 1 756 . 1 1 131 131 SER CB C 13 65.8082 0.11 . 1 . 13291 . . 131 SER CB . 19082 1 757 . 1 1 131 131 SER N N 15 116.6409 0.07 . 1 . 13223 . . 131 SER N . 19082 1 758 . 1 1 132 132 ALA H H 1 8.9649 0.01 . 1 . 15538 . . 132 ALA HN . 19082 1 759 . 1 1 132 132 ALA C C 13 176.1580 0.11 . 1 . 11791 . . 132 ALA C . 19082 1 760 . 1 1 132 132 ALA CA C 13 50.7229 0.11 . 1 . 10669 . . 132 ALA CA . 19082 1 761 . 1 1 132 132 ALA CB C 13 18.7010 0.11 . 1 . 15454 . . 132 ALA CB . 19082 1 762 . 1 1 132 132 ALA N N 15 127.2803 0.07 . 1 . 15539 . . 132 ALA N . 19082 1 763 . 1 1 133 133 TRP H H 1 9.0613 0.01 . 1 . 10668 . . 133 TRP HN . 19082 1 764 . 1 1 133 133 TRP CA C 13 56.1189 0.11 . 1 . 10609 . . 133 TRP CA . 19082 1 765 . 1 1 133 133 TRP CB C 13 27.2946 0.11 . 1 . 15382 . . 133 TRP CB . 19082 1 766 . 1 1 133 133 TRP N N 15 123.8107 0.07 . 1 . 10670 . . 133 TRP N . 19082 1 767 . 1 1 134 134 ASN H H 1 6.7736 0.01 . 1 . 15602 . . 134 ASN HN . 19082 1 768 . 1 1 134 134 ASN C C 13 174.7950 0.11 . 1 . 13006 . . 134 ASN C . 19082 1 769 . 1 1 134 134 ASN CA C 13 51.2680 0.11 . 1 . 9241 . . 134 ASN CA . 19082 1 770 . 1 1 134 134 ASN CB C 13 33.7827 0.11 . 1 . 14032 . . 134 ASN CB . 19082 1 771 . 1 1 134 134 ASN N N 15 125.2710 0.07 . 1 . 15603 . . 134 ASN N . 19082 1 772 . 1 1 135 135 VAL H H 1 5.8578 0.01 . 1 . 15670 . . 135 VAL HN . 19082 1 773 . 1 1 135 135 VAL HG11 H 1 0.2900 0.01 . 2 . . . . 135 VAL HG11 . 19082 1 774 . 1 1 135 135 VAL HG12 H 1 0.2900 0.01 . 2 . . . . 135 VAL HG11 . 19082 1 775 . 1 1 135 135 VAL HG13 H 1 0.2900 0.01 . 2 . . . . 135 VAL HG11 . 19082 1 776 . 1 1 135 135 VAL HG21 H 1 0.1710 0.01 . 2 . . . . 135 VAL HG21 . 19082 1 777 . 1 1 135 135 VAL HG22 H 1 0.1710 0.01 . 2 . . . . 135 VAL HG21 . 19082 1 778 . 1 1 135 135 VAL HG23 H 1 0.1710 0.01 . 2 . . . . 135 VAL HG21 . 19082 1 779 . 1 1 135 135 VAL C C 13 175.6519 0.11 . 1 . 11800 . . 135 VAL C . 19082 1 780 . 1 1 135 135 VAL CA C 13 64.6369 0.11 . 1 . 9169 . . 135 VAL CA . 19082 1 781 . 1 1 135 135 VAL CB C 13 30.3897 0.11 . 1 . 14236 . . 135 VAL CB . 19082 1 782 . 1 1 135 135 VAL CG1 C 13 20.6030 0.11 . 2 . . . . 135 VAL CG1 . 19082 1 783 . 1 1 135 135 VAL CG2 C 13 21.8800 0.11 . 2 . . . . 135 VAL CG2 . 19082 1 784 . 1 1 135 135 VAL N N 15 123.6520 0.07 . 1 . 15671 . . 135 VAL N . 19082 1 785 . 1 1 136 136 GLY C C 13 173.1957 0.11 . 1 . 17213 . . 136 GLY C . 19082 1 786 . 1 1 136 136 GLY CA C 13 45.6537 0.11 . 1 . 17193 . . 136 GLY CA . 19082 1 787 . 1 1 137 137 GLU H H 1 7.0229 0.01 . 1 . 15954 . . 137 GLU HN . 19082 1 788 . 1 1 137 137 GLU C C 13 176.1458 0.11 . 1 . 11848 . . 137 GLU C . 19082 1 789 . 1 1 137 137 GLU CA C 13 55.3040 0.11 . 1 . 10780 . . 137 GLU CA . 19082 1 790 . 1 1 137 137 GLU CB C 13 30.6973 0.11 . 1 . 14293 . . 137 GLU CB . 19082 1 791 . 1 1 137 137 GLU N N 15 116.2356 0.07 . 1 . 15955 . . 137 GLU N . 19082 1 792 . 1 1 138 138 LEU H H 1 6.6459 0.01 . 1 . 15734 . . 138 LEU HN . 19082 1 793 . 1 1 138 138 LEU HD11 H 1 0.3284 0.01 . 2 . . . . 138 LEU HD11 . 19082 1 794 . 1 1 138 138 LEU HD12 H 1 0.3284 0.01 . 2 . . . . 138 LEU HD11 . 19082 1 795 . 1 1 138 138 LEU HD13 H 1 0.3284 0.01 . 2 . . . . 138 LEU HD11 . 19082 1 796 . 1 1 138 138 LEU HD21 H 1 -0.4700 0.01 . 2 . . . . 138 LEU HD21 . 19082 1 797 . 1 1 138 138 LEU HD22 H 1 -0.4700 0.01 . 2 . . . . 138 LEU HD21 . 19082 1 798 . 1 1 138 138 LEU HD23 H 1 -0.4700 0.01 . 2 . . . . 138 LEU HD21 . 19082 1 799 . 1 1 138 138 LEU C C 13 179.2423 0.11 . 1 . 11389 . . 138 LEU C . 19082 1 800 . 1 1 138 138 LEU CA C 13 57.6320 0.11 . 1 . 11140 . . 138 LEU CA . 19082 1 801 . 1 1 138 138 LEU CB C 13 41.4805 0.11 . 1 . 13810 . . 138 LEU CB . 19082 1 802 . 1 1 138 138 LEU CD1 C 13 24.8598 0.11 . 2 . . . . 138 LEU CD1 . 19082 1 803 . 1 1 138 138 LEU CD2 C 13 20.3590 0.11 . 2 . . . . 138 LEU CD2 . 19082 1 804 . 1 1 138 138 LEU N N 15 121.5399 0.07 . 1 . 15735 . . 138 LEU N . 19082 1 805 . 1 1 139 139 ASP H H 1 8.1990 0.01 . 1 . 11139 . . 139 ASP HN . 19082 1 806 . 1 1 139 139 ASP C C 13 176.7261 0.11 . 1 . 11758 . . 139 ASP C . 19082 1 807 . 1 1 139 139 ASP CA C 13 55.3282 0.11 . 1 . 10108 . . 139 ASP CA . 19082 1 808 . 1 1 139 139 ASP CB C 13 38.9137 0.11 . 1 . 13933 . . 139 ASP CB . 19082 1 809 . 1 1 139 139 ASP N N 15 115.1477 0.07 . 1 . 11141 . . 139 ASP N . 19082 1 810 . 1 1 140 140 LYS H H 1 7.1754 0.01 . 1 . 15876 . . 140 LYS HN . 19082 1 811 . 1 1 140 140 LYS C C 13 177.1318 0.11 . 1 . 11635 . . 140 LYS C . 19082 1 812 . 1 1 140 140 LYS CA C 13 55.0254 0.11 . 1 . 9574 . . 140 LYS CA . 19082 1 813 . 1 1 140 140 LYS CB C 13 32.6058 0.11 . 1 . 14182 . . 140 LYS CB . 19082 1 814 . 1 1 140 140 LYS N N 15 117.4903 0.07 . 1 . 15877 . . 140 LYS N . 19082 1 815 . 1 1 141 141 MET H H 1 7.1902 0.01 . 1 . 15816 . . 141 MET HN . 19082 1 816 . 1 1 141 141 MET C C 13 176.9401 0.11 . 1 . 11587 . . 141 MET C . 19082 1 817 . 1 1 141 141 MET CA C 13 56.0578 0.11 . 1 . 10561 . . 141 MET CA . 19082 1 818 . 1 1 141 141 MET CB C 13 32.4114 0.11 . 1 . 15112 . . 141 MET CB . 19082 1 819 . 1 1 141 141 MET N N 15 120.2188 0.07 . 1 . 15817 . . 141 MET N . 19082 1 820 . 1 1 142 142 ALA H H 1 8.7533 0.01 . 1 . 15578 . . 142 ALA HN . 19082 1 821 . 1 1 142 142 ALA C C 13 178.0103 0.11 . 1 . 11503 . . 142 ALA C . 19082 1 822 . 1 1 142 142 ALA CA C 13 54.9736 0.11 . 1 . 11224 . . 142 ALA CA . 19082 1 823 . 1 1 142 142 ALA CB C 13 19.4503 0.11 . 1 . 15466 . . 142 ALA CB . 19082 1 824 . 1 1 142 142 ALA N N 15 126.1676 0.07 . 1 . 15579 . . 142 ALA N . 19082 1 825 . 1 1 143 143 LEU H H 1 6.5799 0.01 . 1 . 16068 . . 143 LEU HN . 19082 1 826 . 1 1 143 143 LEU HD11 H 1 0.3820 0.01 . 2 . . . . 143 LEU HD11 . 19082 1 827 . 1 1 143 143 LEU HD12 H 1 0.3820 0.01 . 2 . . . . 143 LEU HD11 . 19082 1 828 . 1 1 143 143 LEU HD13 H 1 0.3820 0.01 . 2 . . . . 143 LEU HD11 . 19082 1 829 . 1 1 143 143 LEU HD21 H 1 0.8810 0.01 . 2 . . . . 143 LEU HD21 . 19082 1 830 . 1 1 143 143 LEU HD22 H 1 0.8810 0.01 . 2 . . . . 143 LEU HD21 . 19082 1 831 . 1 1 143 143 LEU HD23 H 1 0.8810 0.01 . 2 . . . . 143 LEU HD21 . 19082 1 832 . 1 1 143 143 LEU C C 13 175.5130 0.11 . 1 . 11953 . . 143 LEU C . 19082 1 833 . 1 1 143 143 LEU CA C 13 53.4775 0.11 . 1 . 9160 . . 143 LEU CA . 19082 1 834 . 1 1 143 143 LEU CB C 13 46.3966 0.11 . 1 . 13441 . . 143 LEU CB . 19082 1 835 . 1 1 143 143 LEU CD1 C 13 25.5050 0.11 . 2 . . . . 143 LEU CD1 . 19082 1 836 . 1 1 143 143 LEU CD2 C 13 24.3540 0.11 . 2 . . . . 143 LEU CD2 . 19082 1 837 . 1 1 143 143 LEU N N 15 111.3447 0.07 . 1 . 16069 . . 143 LEU N . 19082 1 838 . 1 1 144 144 ALA H H 1 6.6892 0.01 . 1 . 15604 . . 144 ALA HN . 19082 1 839 . 1 1 144 144 ALA C C 13 176.6539 0.11 . 1 . 11701 . . 144 ALA C . 19082 1 840 . 1 1 144 144 ALA CA C 13 50.0036 0.11 . 1 . 9166 . . 144 ALA CA . 19082 1 841 . 1 1 144 144 ALA CB C 13 15.4545 0.11 . 1 . 14587 . . 144 ALA CB . 19082 1 842 . 1 1 144 144 ALA N N 15 125.0657 0.07 . 1 . 15605 . . 144 ALA N . 19082 1 843 . 1 1 145 145 PRO C C 13 179.0786 0.11 . 1 . 12505 . . 145 PRO C . 19082 1 844 . 1 1 145 145 PRO CA C 13 63.4647 0.11 . 1 . 11287 . . 145 PRO CA . 19082 1 845 . 1 1 145 145 PRO CB C 13 32.4817 0.11 . 1 . 15097 . . 145 PRO CB . 19082 1 846 . 1 1 146 146 CYS H H 1 9.4864 0.01 . 1 . 12099 . . 146 CYS HN . 19082 1 847 . 1 1 146 146 CYS C C 13 174.2555 0.11 . 1 . 12100 . . 146 CYS C . 19082 1 848 . 1 1 146 146 CYS CA C 13 58.6140 0.11 . 1 . 9016 . . 146 CYS CA . 19082 1 849 . 1 1 146 146 CYS CB C 13 29.5508 0.11 . 1 . 14218 . . 146 CYS CB . 19082 1 850 . 1 1 146 146 CYS N N 15 127.2333 0.07 . 1 . 12101 . . 146 CYS N . 19082 1 851 . 1 1 147 147 HIS H H 1 6.9542 0.01 . 1 . 15950 . . 147 HIS HN . 19082 1 852 . 1 1 147 147 HIS C C 13 173.9167 0.11 . 1 . 12109 . . 147 HIS C . 19082 1 853 . 1 1 147 147 HIS CA C 13 52.7304 0.11 . 1 . 9955 . . 147 HIS CA . 19082 1 854 . 1 1 147 147 HIS CB C 13 31.2891 0.11 . 1 . 14227 . . 147 HIS CB . 19082 1 855 . 1 1 147 147 HIS N N 15 116.6257 0.07 . 1 . 15951 . . 147 HIS N . 19082 1 856 . 1 1 148 148 ALA H H 1 7.8598 0.01 . 1 . 15570 . . 148 ALA HN . 19082 1 857 . 1 1 148 148 ALA C C 13 175.2015 0.11 . 1 . 11878 . . 148 ALA C . 19082 1 858 . 1 1 148 148 ALA CA C 13 54.3685 0.11 . 1 . 9043 . . 148 ALA CA . 19082 1 859 . 1 1 148 148 ALA CB C 13 21.7033 0.11 . 1 . 14491 . . 148 ALA CB . 19082 1 860 . 1 1 148 148 ALA N N 15 126.8985 0.07 . 1 . 15571 . . 148 ALA N . 19082 1 861 . 1 1 149 149 PHE H H 1 7.2290 0.01 . 1 . 15822 . . 149 PHE HN . 19082 1 862 . 1 1 149 149 PHE C C 13 172.0164 0.11 . 1 . 12364 . . 149 PHE C . 19082 1 863 . 1 1 149 149 PHE CA C 13 57.0378 0.11 . 1 . 9664 . . 149 PHE CA . 19082 1 864 . 1 1 149 149 PHE CB C 13 41.9449 0.11 . 1 . 13660 . . 149 PHE CB . 19082 1 865 . 1 1 149 149 PHE N N 15 119.2102 0.07 . 1 . 15823 . . 149 PHE N . 19082 1 866 . 1 1 150 150 PHE H H 1 8.8750 0.01 . 1 . 15636 . . 150 PHE HN . 19082 1 867 . 1 1 150 150 PHE C C 13 171.5953 0.11 . 1 . 12379 . . 150 PHE C . 19082 1 868 . 1 1 150 150 PHE CA C 13 54.8887 0.11 . 1 . 9283 . . 150 PHE CA . 19082 1 869 . 1 1 150 150 PHE CB C 13 40.6140 0.11 . 1 . 14881 . . 150 PHE CB . 19082 1 870 . 1 1 150 150 PHE N N 15 123.3002 0.07 . 1 . 15637 . . 150 PHE N . 19082 1 871 . 1 1 151 151 GLN H H 1 8.7816 0.01 . 1 . 15754 . . 151 GLN HN . 19082 1 872 . 1 1 151 151 GLN C C 13 174.3800 0.11 . 1 . 12010 . . 151 GLN C . 19082 1 873 . 1 1 151 151 GLN CA C 13 52.2226 0.11 . 1 . 9598 . . 151 GLN CA . 19082 1 874 . 1 1 151 151 GLN CB C 13 32.2366 0.11 . 1 . 14161 . . 151 GLN CB . 19082 1 875 . 1 1 151 151 GLN N N 15 120.4809 0.07 . 1 . 15755 . . 151 GLN N . 19082 1 876 . 1 1 152 152 PHE H H 1 9.0038 0.01 . 1 . 11298 . . 152 PHE HN . 19082 1 877 . 1 1 152 152 PHE C C 13 173.0666 0.11 . 1 . 12214 . . 152 PHE C . 19082 1 878 . 1 1 152 152 PHE CA C 13 56.8541 0.11 . 1 . 10702 . . 152 PHE CA . 19082 1 879 . 1 1 152 152 PHE CB C 13 41.7526 0.11 . 1 . 13624 . . 152 PHE CB . 19082 1 880 . 1 1 152 152 PHE N N 15 124.1159 0.07 . 1 . 11300 . . 152 PHE N . 19082 1 881 . 1 1 153 153 TYR H H 1 7.9912 0.01 . 1 . 15704 . . 153 TYR HN . 19082 1 882 . 1 1 153 153 TYR C C 13 172.4757 0.11 . 1 . 13162 . . 153 TYR C . 19082 1 883 . 1 1 153 153 TYR CA C 13 56.1127 0.11 . 1 . 8956 . . 153 TYR CA . 19082 1 884 . 1 1 153 153 TYR CB C 13 40.1945 0.11 . 1 . 13702 . . 153 TYR CB . 19082 1 885 . 1 1 153 153 TYR N N 15 122.0773 0.07 . 1 . 15705 . . 153 TYR N . 19082 1 886 . 1 1 154 154 VAL H H 1 7.8918 0.01 . 1 . 15566 . . 154 VAL HN . 19082 1 887 . 1 1 154 154 VAL HG11 H 1 0.6160 0.01 . 2 . . . . 154 VAL HG11 . 19082 1 888 . 1 1 154 154 VAL HG12 H 1 0.6160 0.01 . 2 . . . . 154 VAL HG11 . 19082 1 889 . 1 1 154 154 VAL HG13 H 1 0.6160 0.01 . 2 . . . . 154 VAL HG11 . 19082 1 890 . 1 1 154 154 VAL HG21 H 1 0.6990 0.01 . 2 . . . . 154 VAL HG21 . 19082 1 891 . 1 1 154 154 VAL HG22 H 1 0.6990 0.01 . 2 . . . . 154 VAL HG21 . 19082 1 892 . 1 1 154 154 VAL HG23 H 1 0.6990 0.01 . 2 . . . . 154 VAL HG21 . 19082 1 893 . 1 1 154 154 VAL C C 13 174.8685 0.11 . 1 . 11995 . . 154 VAL C . 19082 1 894 . 1 1 154 154 VAL CA C 13 59.8062 0.11 . 1 . 9094 . . 154 VAL CA . 19082 1 895 . 1 1 154 154 VAL CB C 13 32.7607 0.11 . 1 . 15118 . . 154 VAL CB . 19082 1 896 . 1 1 154 154 VAL CG1 C 13 21.1460 0.11 . 2 . . . . 154 VAL CG1 . 19082 1 897 . 1 1 154 154 VAL CG2 C 13 22.7280 0.11 . 2 . . . . 154 VAL CG2 . 19082 1 898 . 1 1 154 154 VAL N N 15 127.6698 0.07 . 1 . 15567 . . 154 VAL N . 19082 1 899 . 1 1 155 155 ALA H H 1 7.8990 0.01 . 1 . 9114 . . 155 ALA HN . 19082 1 900 . 1 1 155 155 ALA C C 13 177.3130 0.11 . 1 . 11590 . . 155 ALA C . 19082 1 901 . 1 1 155 155 ALA CA C 13 51.5498 0.11 . 1 . 9118 . . 155 ALA CA . 19082 1 902 . 1 1 155 155 ALA CB C 13 21.4440 0.11 . 1 . 14494 . . 155 ALA CB . 19082 1 903 . 1 1 155 155 ALA N N 15 125.9643 0.07 . 1 . 9116 . . 155 ALA N . 19082 1 904 . 1 1 156 156 ASP H H 1 9.3834 0.01 . 1 . 12399 . . 156 ASP HN . 19082 1 905 . 1 1 156 156 ASP CA C 13 54.7551 0.11 . 1 . 9205 . . 156 ASP CA . 19082 1 906 . 1 1 156 156 ASP N N 15 124.3048 0.07 . 1 . 12401 . . 156 ASP N . 19082 1 907 . 1 1 157 157 GLY H H 1 8.4477 0.01 . 1 . 10452 . . 157 GLY HN . 19082 1 908 . 1 1 157 157 GLY C C 13 173.5486 0.11 . 1 . 16590 . . 157 GLY C . 19082 1 909 . 1 1 157 157 GLY CA C 13 45.4645 0.11 . 1 . 16589 . . 157 GLY CA . 19082 1 910 . 1 1 157 157 GLY N N 15 103.53 0.07 . 1 . 10454 . . 157 GLY N . 19082 1 911 . 1 1 158 158 LYS H H 1 7.8632 0.01 . 1 . 15798 . . 158 LYS HN . 19082 1 912 . 1 1 158 158 LYS C C 13 175.6846 0.11 . 1 . 12835 . . 158 LYS C . 19082 1 913 . 1 1 158 158 LYS CA C 13 53.9637 0.11 . 1 . 10570 . . 158 LYS CA . 19082 1 914 . 1 1 158 158 LYS CB C 13 34.0574 0.11 . 1 . 15061 . . 158 LYS CB . 19082 1 915 . 1 1 158 158 LYS N N 15 120.1560 0.07 . 1 . 15799 . . 158 LYS N . 19082 1 916 . 1 1 159 159 LEU H H 1 9.0047 0.01 . 1 . 15542 . . 159 LEU HN . 19082 1 917 . 1 1 159 159 LEU HD11 H 1 0.2673 0.01 . 2 . . . . 159 LEU HD11 . 19082 1 918 . 1 1 159 159 LEU HD12 H 1 0.2673 0.01 . 2 . . . . 159 LEU HD11 . 19082 1 919 . 1 1 159 159 LEU HD13 H 1 0.2673 0.01 . 2 . . . . 159 LEU HD11 . 19082 1 920 . 1 1 159 159 LEU HD21 H 1 0.7390 0.01 . 2 . . . . 159 LEU HD21 . 19082 1 921 . 1 1 159 159 LEU HD22 H 1 0.7390 0.01 . 2 . . . . 159 LEU HD21 . 19082 1 922 . 1 1 159 159 LEU HD23 H 1 0.7390 0.01 . 2 . . . . 159 LEU HD21 . 19082 1 923 . 1 1 159 159 LEU C C 13 175.0806 0.11 . 1 . 11875 . . 159 LEU C . 19082 1 924 . 1 1 159 159 LEU CA C 13 53.4202 0.11 . 1 . 9046 . . 159 LEU CA . 19082 1 925 . 1 1 159 159 LEU CB C 13 43.3982 0.11 . 1 . 13630 . . 159 LEU CB . 19082 1 926 . 1 1 159 159 LEU CD1 C 13 26.0134 0.11 . 2 . . . . 159 LEU CD1 . 19082 1 927 . 1 1 159 159 LEU CD2 C 13 27.0164 0.11 . 2 . . . . 159 LEU CD2 . 19082 1 928 . 1 1 159 159 LEU N N 15 126.3823 0.07 . 1 . 15543 . . 159 LEU N . 19082 1 929 . 1 1 160 160 SER H H 1 9.7164 0.01 . 1 . 15674 . . 160 SER HN . 19082 1 930 . 1 1 160 160 SER C C 13 172.9976 0.11 . 1 . 12304 . . 160 SER C . 19082 1 931 . 1 1 160 160 SER CA C 13 57.1392 0.11 . 1 . 10768 . . 160 SER CA . 19082 1 932 . 1 1 160 160 SER CB C 13 66.2003 0.11 . 1 . 14641 . . 160 SER CB . 19082 1 933 . 1 1 160 160 SER N N 15 122.3413 0.07 . 1 . 15675 . . 160 SER N . 19082 1 934 . 1 1 161 161 CYS H H 1 8.9762 0.01 . 1 . 10767 . . 161 CYS HN . 19082 1 935 . 1 1 161 161 CYS C C 13 172.5032 0.11 . 1 . 12319 . . 161 CYS C . 19082 1 936 . 1 1 161 161 CYS CA C 13 56.0053 0.11 . 1 . 10507 . . 161 CYS CA . 19082 1 937 . 1 1 161 161 CYS CB C 13 31.9750 0.11 . 1 . 14140 . . 161 CYS CB . 19082 1 938 . 1 1 161 161 CYS N N 15 121.2300 0.07 . 1 . 10769 . . 161 CYS N . 19082 1 939 . 1 1 162 162 GLN H H 1 9.6657 0.01 . 1 . 10506 . . 162 GLN HN . 19082 1 940 . 1 1 162 162 GLN C C 13 172.7041 0.11 . 1 . 12283 . . 162 GLN C . 19082 1 941 . 1 1 162 162 GLN CA C 13 52.3512 0.11 . 1 . 10546 . . 162 GLN CA . 19082 1 942 . 1 1 162 162 GLN CB C 13 31.7000 0.11 . 1 . 14077 . . 162 GLN CB . 19082 1 943 . 1 1 162 162 GLN N N 15 129.4698 0.07 . 1 . 10508 . . 162 GLN N . 19082 1 944 . 1 1 163 163 LEU H H 1 8.1178 0.01 . 1 . 15560 . . 163 LEU HN . 19082 1 945 . 1 1 163 163 LEU HD11 H 1 0.6600 0.01 . 2 . . . . 163 LEU HD11 . 19082 1 946 . 1 1 163 163 LEU HD12 H 1 0.6600 0.01 . 2 . . . . 163 LEU HD11 . 19082 1 947 . 1 1 163 163 LEU HD13 H 1 0.6600 0.01 . 2 . . . . 163 LEU HD11 . 19082 1 948 . 1 1 163 163 LEU HD21 H 1 0.6570 0.01 . 2 . . . . 163 LEU HD21 . 19082 1 949 . 1 1 163 163 LEU HD22 H 1 0.6570 0.01 . 2 . . . . 163 LEU HD21 . 19082 1 950 . 1 1 163 163 LEU HD23 H 1 0.6570 0.01 . 2 . . . . 163 LEU HD21 . 19082 1 951 . 1 1 163 163 LEU C C 13 173.3163 0.11 . 1 . 12193 . . 163 LEU C . 19082 1 952 . 1 1 163 163 LEU CB C 13 45.2983 0.11 . 1 . 13489 . . 163 LEU CB . 19082 1 953 . 1 1 163 163 LEU CD1 C 13 22.3750 0.11 . 2 . . . . 163 LEU CD1 . 19082 1 954 . 1 1 163 163 LEU CD2 C 13 25.4130 0.11 . 2 . . . . 163 LEU CD2 . 19082 1 955 . 1 1 163 163 LEU N N 15 127.8029 0.07 . 1 . 15561 . . 163 LEU N . 19082 1 956 . 1 1 164 164 TYR H H 1 8.9600 0.01 . 1 . 15630 . . 164 TYR HN . 19082 1 957 . 1 1 164 164 TYR C C 13 173.4364 0.11 . 1 . 12223 . . 164 TYR C . 19082 1 958 . 1 1 164 164 TYR CA C 13 57.5615 0.11 . 1 . 8818 . . 164 TYR CA . 19082 1 959 . 1 1 164 164 TYR CB C 13 38.3792 0.11 . 1 . 13825 . . 164 TYR CB . 19082 1 960 . 1 1 164 164 TYR N N 15 123.8823 0.07 . 1 . 15631 . . 164 TYR N . 19082 1 961 . 1 1 165 165 GLN H H 1 8.4463 0.01 . 1 . 15488 . . 165 GLN HN . 19082 1 962 . 1 1 165 165 GLN C C 13 173.5518 0.11 . 1 . 12175 . . 165 GLN C . 19082 1 963 . 1 1 165 165 GLN CA C 13 53.6311 0.11 . 1 . 8827 . . 165 GLN CA . 19082 1 964 . 1 1 165 165 GLN CB C 13 26.3175 0.11 . 1 . 14455 . . 165 GLN CB . 19082 1 965 . 1 1 165 165 GLN N N 15 132.7481 0.07 . 1 . 15489 . . 165 GLN N . 19082 1 966 . 1 1 166 166 ARG H H 1 6.9880 0.01 . 1 . 14454 . . 166 ARG HN . 19082 1 967 . 1 1 166 166 ARG CA C 13 57.0703 0.11 . 1 . 16874 . . 166 ARG CA . 19082 1 968 . 1 1 166 166 ARG CB C 13 28.6190 0.11 . 1 . 16877 . . 166 ARG CB . 19082 1 969 . 1 1 166 166 ARG N N 15 123.1375 0.07 . 1 . 14456 . . 166 ARG N . 19082 1 970 . 1 1 167 167 SER H H 1 6.9405 0.01 . 1 . 16858 . . 167 SER HN . 19082 1 971 . 1 1 167 167 SER C C 13 173.9056 0.11 . 1 . 16871 . . 167 SER C . 19082 1 972 . 1 1 167 167 SER CA C 13 55.6666 0.11 . 1 . 8851 . . 167 SER CA . 19082 1 973 . 1 1 167 167 SER CB C 13 64.8660 0.11 . 1 . 14644 . . 167 SER CB . 19082 1 974 . 1 1 167 167 SER N N 15 116.3079 0.07 . 1 . 16860 . . 167 SER N . 19082 1 975 . 1 1 168 168 CYS H H 1 9.1675 0.01 . 1 . 15500 . . 168 CYS HN . 19082 1 976 . 1 1 168 168 CYS C C 13 169.3922 0.11 . 1 . 16882 . . 168 CYS C . 19082 1 977 . 1 1 168 168 CYS CA C 13 56.5742 0.11 . 1 . 8803 . . 168 CYS CA . 19082 1 978 . 1 1 168 168 CYS CB C 13 30.1056 0.11 . 1 . 16883 . . 168 CYS CB . 19082 1 979 . 1 1 168 168 CYS N N 15 130.8974 0.07 . 1 . 15501 . . 168 CYS N . 19082 1 980 . 1 1 169 169 ASP H H 1 8.1438 0.01 . 1 . 15490 . . 169 ASP HN . 19082 1 981 . 1 1 169 169 ASP C C 13 176.4403 0.11 . 1 . 12721 . . 169 ASP C . 19082 1 982 . 1 1 169 169 ASP CA C 13 52.4620 0.11 . 1 . 9052 . . 169 ASP CA . 19082 1 983 . 1 1 169 169 ASP CB C 13 40.1684 0.11 . 1 . 18148 . . 169 ASP CB . 19082 1 984 . 1 1 169 169 ASP N N 15 133.0570 0.07 . 1 . 15491 . . 169 ASP N . 19082 1 985 . 1 1 170 170 VAL H H 1 9.3581 0.01 . 1 . 10572 . . 170 VAL HN . 19082 1 986 . 1 1 170 170 VAL HG11 H 1 0.4760 0.01 . 2 . . . . 170 VAL HG11 . 19082 1 987 . 1 1 170 170 VAL HG12 H 1 0.4760 0.01 . 2 . . . . 170 VAL HG11 . 19082 1 988 . 1 1 170 170 VAL HG13 H 1 0.4760 0.01 . 2 . . . . 170 VAL HG11 . 19082 1 989 . 1 1 170 170 VAL HG21 H 1 0.7800 0.01 . 2 . . . . 170 VAL HG21 . 19082 1 990 . 1 1 170 170 VAL HG22 H 1 0.7800 0.01 . 2 . . . . 170 VAL HG21 . 19082 1 991 . 1 1 170 170 VAL HG23 H 1 0.7800 0.01 . 2 . . . . 170 VAL HG21 . 19082 1 992 . 1 1 170 170 VAL C C 13 177.0540 0.11 . 1 . 11584 . . 170 VAL C . 19082 1 993 . 1 1 170 170 VAL CA C 13 65.8004 0.11 . 1 . 8986 . . 170 VAL CA . 19082 1 994 . 1 1 170 170 VAL CB C 13 30.9633 0.11 . 1 . 14215 . . 170 VAL CB . 19082 1 995 . 1 1 170 170 VAL CG1 C 13 21.5190 0.11 . 2 . . . . 170 VAL CG1 . 19082 1 996 . 1 1 170 170 VAL CG2 C 13 25.8120 0.11 . 2 . . . . 170 VAL CG2 . 19082 1 997 . 1 1 170 170 VAL N N 15 126.3924 0.07 . 1 . 10574 . . 170 VAL N . 19082 1 998 . 1 1 171 171 PHE H H 1 8.5539 0.01 . 1 . 10740 . . 171 PHE HN . 19082 1 999 . 1 1 171 171 PHE C C 13 173.4511 0.11 . 1 . 12247 . . 171 PHE C . 19082 1 1000 . 1 1 171 171 PHE CA C 13 62.7796 0.11 . 1 . 11029 . . 171 PHE CA . 19082 1 1001 . 1 1 171 171 PHE CB C 13 40.2288 0.11 . 1 . 13756 . . 171 PHE CB . 19082 1 1002 . 1 1 171 171 PHE N N 15 120.4518 0.07 . 1 . 10742 . . 171 PHE N . 19082 1 1003 . 1 1 172 172 LEU H H 1 7.5206 0.01 . 1 . 15940 . . 172 LEU HN . 19082 1 1004 . 1 1 172 172 LEU HD11 H 1 0.6110 0.01 . 2 . . . . 172 LEU HD11 . 19082 1 1005 . 1 1 172 172 LEU HD12 H 1 0.6110 0.01 . 2 . . . . 172 LEU HD11 . 19082 1 1006 . 1 1 172 172 LEU HD13 H 1 0.6110 0.01 . 2 . . . . 172 LEU HD11 . 19082 1 1007 . 1 1 172 172 LEU HD21 H 1 0.5100 0.01 . 2 . . . . 172 LEU HD21 . 19082 1 1008 . 1 1 172 172 LEU HD22 H 1 0.5100 0.01 . 2 . . . . 172 LEU HD21 . 19082 1 1009 . 1 1 172 172 LEU HD23 H 1 0.5100 0.01 . 2 . . . . 172 LEU HD21 . 19082 1 1010 . 1 1 172 172 LEU C C 13 178.6357 0.11 . 1 . 11476 . . 172 LEU C . 19082 1 1011 . 1 1 172 172 LEU CA C 13 54.7570 0.11 . 1 . 10393 . . 172 LEU CA . 19082 1 1012 . 1 1 172 172 LEU CB C 13 42.9207 0.11 . 1 . 13669 . . 172 LEU CB . 19082 1 1013 . 1 1 172 172 LEU CD1 C 13 24.7940 0.11 . 2 . . . . 172 LEU CD1 . 19082 1 1014 . 1 1 172 172 LEU CD2 C 13 23.6360 0.11 . 2 . . . . 172 LEU CD2 . 19082 1 1015 . 1 1 172 172 LEU N N 15 115.4588 0.07 . 1 . 15941 . . 172 LEU N . 19082 1 1016 . 1 1 173 173 GLY H H 1 7.0851 0.01 . 1 . 16090 . . 173 GLY HN . 19082 1 1017 . 1 1 173 173 GLY C C 13 177.3332 0.11 . 1 . 11659 . . 173 GLY C . 19082 1 1018 . 1 1 173 173 GLY CA C 13 47.0630 0.11 . 1 . 18201 . . 173 GLY CA . 19082 1 1019 . 1 1 173 173 GLY N N 15 106.9279 0.07 . 1 . 16091 . . 173 GLY N . 19082 1 1020 . 1 1 174 174 LEU H H 1 8.0176 0.01 . 1 . 18179 . . 174 LEU HN . 19082 1 1021 . 1 1 174 174 LEU HD11 H 1 0.0820 0.01 . 2 . . . . 174 LEU HD11 . 19082 1 1022 . 1 1 174 174 LEU HD12 H 1 0.0820 0.01 . 2 . . . . 174 LEU HD11 . 19082 1 1023 . 1 1 174 174 LEU HD13 H 1 0.0820 0.01 . 2 . . . . 174 LEU HD11 . 19082 1 1024 . 1 1 174 174 LEU HD21 H 1 0.3780 0.01 . 2 . . . . 174 LEU HD21 . 19082 1 1025 . 1 1 174 174 LEU HD22 H 1 0.3780 0.01 . 2 . . . . 174 LEU HD21 . 19082 1 1026 . 1 1 174 174 LEU HD23 H 1 0.3780 0.01 . 2 . . . . 174 LEU HD21 . 19082 1 1027 . 1 1 174 174 LEU C C 13 173.8140 0.11 . 1 . 18195 . . 174 LEU C . 19082 1 1028 . 1 1 174 174 LEU CA C 13 58.3423 0.11 . 1 . 18180 . . 174 LEU CA . 19082 1 1029 . 1 1 174 174 LEU CB C 13 38.0273 0.11 . 1 . 18192 . . 174 LEU CB . 19082 1 1030 . 1 1 174 174 LEU CD1 C 13 22.0160 0.11 . 2 . . . . 174 LEU CD1 . 19082 1 1031 . 1 1 174 174 LEU CD2 C 13 26.1553 0.11 . 2 . . . . 174 LEU CD2 . 19082 1 1032 . 1 1 174 174 LEU N N 15 121.7910 0.07 . 1 . 18181 . . 174 LEU N . 19082 1 1033 . 1 1 175 175 PRO C C 13 179.8256 0.11 . 1 . 12499 . . 175 PRO C . 19082 1 1034 . 1 1 175 175 PRO CA C 13 65.9451 0.11 . 1 . 11023 . . 175 PRO CA . 19082 1 1035 . 1 1 175 175 PRO CB C 13 30.3337 0.11 . 1 . 14299 . . 175 PRO CB . 19082 1 1036 . 1 1 176 176 PHE H H 1 6.7723 0.01 . 1 . 15964 . . 176 PHE HN . 19082 1 1037 . 1 1 176 176 PHE C C 13 177.0230 0.11 . 1 . 11626 . . 176 PHE C . 19082 1 1038 . 1 1 176 176 PHE CA C 13 59.9908 0.11 . 1 . 9898 . . 176 PHE CA . 19082 1 1039 . 1 1 176 176 PHE CB C 13 38.5893 0.11 . 1 . 13930 . . 176 PHE CB . 19082 1 1040 . 1 1 176 176 PHE N N 15 115.5648 0.07 . 1 . 15965 . . 176 PHE N . 19082 1 1041 . 1 1 177 177 ASN H H 1 8.3345 0.01 . 1 . 11625 . . 177 ASN HN . 19082 1 1042 . 1 1 177 177 ASN C C 13 177.0795 0.11 . 1 . 11629 . . 177 ASN C . 19082 1 1043 . 1 1 177 177 ASN CA C 13 58.0028 0.11 . 1 . 9904 . . 177 ASN CA . 19082 1 1044 . 1 1 177 177 ASN CB C 13 40.4093 0.11 . 1 . 13804 . . 177 ASN CB . 19082 1 1045 . 1 1 177 177 ASN N N 15 116.9557 0.07 . 1 . 11627 . . 177 ASN N . 19082 1 1046 . 1 1 178 178 ILE H H 1 8.2814 0.01 . 1 . 15914 . . 178 ILE HN . 19082 1 1047 . 1 1 178 178 ILE HD11 H 1 0.3099 0.01 . 1 . . . . 178 ILE HD11 . 19082 1 1048 . 1 1 178 178 ILE HD12 H 1 0.3099 0.01 . 1 . . . . 178 ILE HD11 . 19082 1 1049 . 1 1 178 178 ILE HD13 H 1 0.3099 0.01 . 1 . . . . 178 ILE HD11 . 19082 1 1050 . 1 1 178 178 ILE C C 13 175.9598 0.11 . 1 . 11842 . . 178 ILE C . 19082 1 1051 . 1 1 178 178 ILE CA C 13 64.8640 0.11 . 1 . 9826 . . 178 ILE CA . 19082 1 1052 . 1 1 178 178 ILE CB C 13 37.4406 0.11 . 1 . 13993 . . 178 ILE CB . 19082 1 1053 . 1 1 178 178 ILE CD1 C 13 13.9586 0.11 . 1 . . . . 178 ILE CD1 . 19082 1 1054 . 1 1 178 178 ILE N N 15 115.9421 0.07 . 1 . 15915 . . 178 ILE N . 19082 1 1055 . 1 1 179 179 ALA H H 1 6.4741 0.01 . 1 . 15882 . . 179 ALA HN . 19082 1 1056 . 1 1 179 179 ALA C C 13 177.9025 0.11 . 1 . 17413 . . 179 ALA C . 19082 1 1057 . 1 1 179 179 ALA CA C 13 54.0971 0.11 . 1 . 10270 . . 179 ALA CA . 19082 1 1058 . 1 1 179 179 ALA CB C 13 18.8010 0.11 . 1 . 14572 . . 179 ALA CB . 19082 1 1059 . 1 1 179 179 ALA N N 15 117.7913 0.07 . 1 . 15883 . . 179 ALA N . 19082 1 1060 . 1 1 180 180 SER H H 1 8.3005 0.01 . 1 . 16016 . . 180 SER HN . 19082 1 1061 . 1 1 180 180 SER C C 13 177.0611 0.11 . 1 . 17416 . . 180 SER C . 19082 1 1062 . 1 1 180 180 SER CA C 13 61.3501 0.11 . 1 . 11131 . . 180 SER CA . 19082 1 1063 . 1 1 180 180 SER CB C 13 63.5932 0.11 . 1 . 13339 . . 180 SER CB . 19082 1 1064 . 1 1 180 180 SER N N 15 112.2599 0.07 . 1 . 16017 . . 180 SER N . 19082 1 1065 . 1 1 181 181 TYR H H 1 7.3095 0.01 . 1 . 16000 . . 181 TYR HN . 19082 1 1066 . 1 1 181 181 TYR C C 13 178.2672 0.11 . 1 . 11482 . . 181 TYR C . 19082 1 1067 . 1 1 181 181 TYR CA C 13 62.6082 0.11 . 1 . 10747 . . 181 TYR CA . 19082 1 1068 . 1 1 181 181 TYR CB C 13 38.2695 0.11 . 1 . 13942 . . 181 TYR CB . 19082 1 1069 . 1 1 181 181 TYR N N 15 114.1225 0.07 . 1 . 16001 . . 181 TYR N . 19082 1 1070 . 1 1 182 182 ALA H H 1 7.5900 0.01 . 1 . 15728 . . 182 ALA HN . 19082 1 1071 . 1 1 182 182 ALA C C 13 179.5633 0.11 . 1 . 11344 . . 182 ALA C . 19082 1 1072 . 1 1 182 182 ALA CA C 13 55.2369 0.11 . 1 . 9571 . . 182 ALA CA . 19082 1 1073 . 1 1 182 182 ALA CB C 13 18.3025 0.11 . 1 . 14563 . . 182 ALA CB . 19082 1 1074 . 1 1 182 182 ALA N N 15 121.0149 0.07 . 1 . 15729 . . 182 ALA N . 19082 1 1075 . 1 1 183 183 LEU H H 1 8.0993 0.01 . 1 . 15772 . . 183 LEU HN . 19082 1 1076 . 1 1 183 183 LEU HD11 H 1 0.1980 0.01 . 2 . . . . 183 LEU HD11 . 19082 1 1077 . 1 1 183 183 LEU HD12 H 1 0.1980 0.01 . 2 . . . . 183 LEU HD11 . 19082 1 1078 . 1 1 183 183 LEU HD13 H 1 0.1980 0.01 . 2 . . . . 183 LEU HD11 . 19082 1 1079 . 1 1 183 183 LEU HD21 H 1 0.0700 0.01 . 2 . . . . 183 LEU HD21 . 19082 1 1080 . 1 1 183 183 LEU HD22 H 1 0.0700 0.01 . 2 . . . . 183 LEU HD21 . 19082 1 1081 . 1 1 183 183 LEU HD23 H 1 0.0700 0.01 . 2 . . . . 183 LEU HD21 . 19082 1 1082 . 1 1 183 183 LEU C C 13 178.1535 0.11 . 1 . 11527 . . 183 LEU C . 19082 1 1083 . 1 1 183 183 LEU CA C 13 58.2886 0.11 . 1 . 9541 . . 183 LEU CA . 19082 1 1084 . 1 1 183 183 LEU CB C 13 40.5356 0.11 . 1 . 13765 . . 183 LEU CB . 19082 1 1085 . 1 1 183 183 LEU CD1 C 13 25.1890 0.11 . 2 . . . . 183 LEU CD1 . 19082 1 1086 . 1 1 183 183 LEU CD2 C 13 25.2540 0.11 . 2 . . . . 183 LEU CD2 . 19082 1 1087 . 1 1 183 183 LEU N N 15 120.1911 0.07 . 1 . 15773 . . 183 LEU N . 19082 1 1088 . 1 1 184 184 LEU H H 1 7.8940 0.01 . 1 . 9585 . . 184 LEU HN . 19082 1 1089 . 1 1 184 184 LEU HD11 H 1 1.1472 0.01 . 2 . . . . 184 LEU HD11 . 19082 1 1090 . 1 1 184 184 LEU HD12 H 1 1.1472 0.01 . 2 . . . . 184 LEU HD11 . 19082 1 1091 . 1 1 184 184 LEU HD13 H 1 1.1472 0.01 . 2 . . . . 184 LEU HD11 . 19082 1 1092 . 1 1 184 184 LEU HD21 H 1 0.8724 0.01 . 2 . . . . 184 LEU HD21 . 19082 1 1093 . 1 1 184 184 LEU HD22 H 1 0.8724 0.01 . 2 . . . . 184 LEU HD21 . 19082 1 1094 . 1 1 184 184 LEU HD23 H 1 0.8724 0.01 . 2 . . . . 184 LEU HD21 . 19082 1 1095 . 1 1 184 184 LEU C C 13 179.2471 0.11 . 1 . 18114 . . 184 LEU C . 19082 1 1096 . 1 1 184 184 LEU CA C 13 57.5687 0.11 . 1 . 18113 . . 184 LEU CA . 19082 1 1097 . 1 1 184 184 LEU CB C 13 40.0507 0.11 . 1 . 18112 . . 184 LEU CB . 19082 1 1098 . 1 1 184 184 LEU CD1 C 13 22.5887 0.11 . 2 . . . . 184 LEU CD1 . 19082 1 1099 . 1 1 184 184 LEU CD2 C 13 27.2210 0.11 . 2 . . . . 184 LEU CD2 . 19082 1 1100 . 1 1 184 184 LEU N N 15 120.7033 0.07 . 1 . 9587 . . 184 LEU N . 19082 1 1101 . 1 1 185 185 VAL HG11 H 1 0.8285 0.01 . 2 . . . . 185 VAL HG11 . 19082 1 1102 . 1 1 185 185 VAL HG12 H 1 0.8285 0.01 . 2 . . . . 185 VAL HG11 . 19082 1 1103 . 1 1 185 185 VAL HG13 H 1 0.8285 0.01 . 2 . . . . 185 VAL HG11 . 19082 1 1104 . 1 1 185 185 VAL HG21 H 1 1.1697 0.01 . 2 . . . . 185 VAL HG21 . 19082 1 1105 . 1 1 185 185 VAL HG22 H 1 1.1697 0.01 . 2 . . . . 185 VAL HG21 . 19082 1 1106 . 1 1 185 185 VAL HG23 H 1 1.1697 0.01 . 2 . . . . 185 VAL HG21 . 19082 1 1107 . 1 1 185 185 VAL CG1 C 13 22.0671 0.11 . 2 . . . . 185 VAL CG1 . 19082 1 1108 . 1 1 185 185 VAL CG2 C 13 24.6480 0.11 . 2 . . . . 185 VAL CG2 . 19082 1 1109 . 1 1 188 188 MET C C 13 178.2954 0.11 . 1 . 12562 . . 188 MET C . 19082 1 1110 . 1 1 188 188 MET CA C 13 57.6858 0.11 . 1 . 10765 . . 188 MET CA . 19082 1 1111 . 1 1 188 188 MET CB C 13 30.7759 0.11 . 1 . 15220 . . 188 MET CB . 19082 1 1112 . 1 1 189 189 ALA H H 1 8.8835 0.01 . 1 . 15686 . . 189 ALA HN . 19082 1 1113 . 1 1 189 189 ALA C C 13 179.5846 0.11 . 1 . 11335 . . 189 ALA C . 19082 1 1114 . 1 1 189 189 ALA CA C 13 55.5761 0.11 . 1 . 9478 . . 189 ALA CA . 19082 1 1115 . 1 1 189 189 ALA CB C 13 16.7742 0.11 . 1 . 16356 . . 189 ALA CB . 19082 1 1116 . 1 1 189 189 ALA N N 15 121.4138 0.07 . 1 . 15687 . . 189 ALA N . 19082 1 1117 . 1 1 190 190 GLN H H 1 7.9276 0.01 . 1 . 15864 . . 190 GLN HN . 19082 1 1118 . 1 1 190 190 GLN C C 13 180.2299 0.11 . 1 . 11326 . . 190 GLN C . 19082 1 1119 . 1 1 190 190 GLN CA C 13 58.7323 0.11 . 1 . 9760 . . 190 GLN CA . 19082 1 1120 . 1 1 190 190 GLN N N 15 118.2666 0.07 . 1 . 15865 . . 190 GLN N . 19082 1 1121 . 1 1 191 191 GLN H H 1 8.1017 0.01 . 1 . 11043 . . 191 GLN HN . 19082 1 1122 . 1 1 191 191 GLN C C 13 177.3420 0.11 . 1 . 11644 . . 191 GLN C . 19082 1 1123 . 1 1 191 191 GLN CA C 13 57.1662 0.11 . 1 . 10027 . . 191 GLN CA . 19082 1 1124 . 1 1 191 191 GLN CB C 13 28.2395 0.11 . 1 . 14395 . . 191 GLN CB . 19082 1 1125 . 1 1 191 191 GLN N N 15 115.7231 0.07 . 1 . 11045 . . 191 GLN N . 19082 1 1126 . 1 1 192 192 CYS H H 1 7.5012 0.01 . 1 . 16332 . . 192 CYS HN . 19082 1 1127 . 1 1 192 192 CYS C C 13 172.3816 0.11 . 1 . 16342 . . 192 CYS C . 19082 1 1128 . 1 1 192 192 CYS CA C 13 58.2262 0.11 . 1 . 10918 . . 192 CYS CA . 19082 1 1129 . 1 1 192 192 CYS CB C 13 27.7069 0.11 . 1 . 16339 . . 192 CYS CB . 19082 1 1130 . 1 1 192 192 CYS N N 15 114.8265 0.07 . 1 . 16334 . . 192 CYS N . 19082 1 1131 . 1 1 193 193 ASP H H 1 7.4862 0.01 . 1 . 15872 . . 193 ASP HN . 19082 1 1132 . 1 1 193 193 ASP C C 13 174.3846 0.11 . 1 . 12052 . . 193 ASP C . 19082 1 1133 . 1 1 193 193 ASP CA C 13 55.6596 0.11 . 1 . 10939 . . 193 ASP CA . 19082 1 1134 . 1 1 193 193 ASP CB C 13 38.5421 0.11 . 1 . 13909 . . 193 ASP CB . 19082 1 1135 . 1 1 193 193 ASP N N 15 118.3848 0.07 . 1 . 15873 . . 193 ASP N . 19082 1 1136 . 1 1 194 194 LEU H H 1 8.3435 0.01 . 1 . 15848 . . 194 LEU HN . 19082 1 1137 . 1 1 194 194 LEU HD11 H 1 0.7150 0.01 . 2 . . . . 194 LEU HD11 . 19082 1 1138 . 1 1 194 194 LEU HD12 H 1 0.7150 0.01 . 2 . . . . 194 LEU HD11 . 19082 1 1139 . 1 1 194 194 LEU HD13 H 1 0.7150 0.01 . 2 . . . . 194 LEU HD11 . 19082 1 1140 . 1 1 194 194 LEU HD21 H 1 0.7120 0.01 . 2 . . . . 194 LEU HD21 . 19082 1 1141 . 1 1 194 194 LEU HD22 H 1 0.7120 0.01 . 2 . . . . 194 LEU HD21 . 19082 1 1142 . 1 1 194 194 LEU HD23 H 1 0.7120 0.01 . 2 . . . . 194 LEU HD21 . 19082 1 1143 . 1 1 194 194 LEU C C 13 176.7391 0.11 . 1 . 11737 . . 194 LEU C . 19082 1 1144 . 1 1 194 194 LEU CA C 13 52.6716 0.11 . 1 . 16167 . . 194 LEU CA . 19082 1 1145 . 1 1 194 194 LEU CB C 13 45.3674 0.11 . 1 . 16170 . . 194 LEU CB . 19082 1 1146 . 1 1 194 194 LEU CD1 C 13 27.4210 0.11 . 2 . . . . 194 LEU CD1 . 19082 1 1147 . 1 1 194 194 LEU CD2 C 13 22.3820 0.11 . 2 . . . . 194 LEU CD2 . 19082 1 1148 . 1 1 194 194 LEU N N 15 118.2847 0.07 . 1 . 15849 . . 194 LEU N . 19082 1 1149 . 1 1 195 195 GLU H H 1 7.8222 0.01 . 1 . 16163 . . 195 GLU HN . 19082 1 1150 . 1 1 195 195 GLU C C 13 177.0204 0.11 . 1 . 16176 . . 195 GLU C . 19082 1 1151 . 1 1 195 195 GLU CA C 13 54.3169 0.11 . 1 . 16164 . . 195 GLU CA . 19082 1 1152 . 1 1 195 195 GLU CB C 13 30.8643 0.11 . 1 . 16173 . . 195 GLU CB . 19082 1 1153 . 1 1 195 195 GLU N N 15 118.8113 0.07 . 1 . 16165 . . 195 GLU N . 19082 1 1154 . 1 1 196 196 VAL H H 1 8.4625 0.01 . 1 . 15974 . . 196 VAL HN . 19082 1 1155 . 1 1 196 196 VAL HG11 H 1 0.2260 0.01 . 2 . . . . 196 VAL HG11 . 19082 1 1156 . 1 1 196 196 VAL HG12 H 1 0.2260 0.01 . 2 . . . . 196 VAL HG11 . 19082 1 1157 . 1 1 196 196 VAL HG13 H 1 0.2260 0.01 . 2 . . . . 196 VAL HG11 . 19082 1 1158 . 1 1 196 196 VAL HG21 H 1 0.7710 0.01 . 2 . . . . 196 VAL HG21 . 19082 1 1159 . 1 1 196 196 VAL HG22 H 1 0.7710 0.01 . 2 . . . . 196 VAL HG21 . 19082 1 1160 . 1 1 196 196 VAL HG23 H 1 0.7710 0.01 . 2 . . . . 196 VAL HG21 . 19082 1 1161 . 1 1 196 196 VAL C C 13 175.5008 0.11 . 1 . 12949 . . 196 VAL C . 19082 1 1162 . 1 1 196 196 VAL CA C 13 62.6535 0.11 . 1 . 11164 . . 196 VAL CA . 19082 1 1163 . 1 1 196 196 VAL CB C 13 31.8414 0.11 . 1 . 14188 . . 196 VAL CB . 19082 1 1164 . 1 1 196 196 VAL CG1 C 13 21.7530 0.11 . 2 . . . . 196 VAL CG1 . 19082 1 1165 . 1 1 196 196 VAL CG2 C 13 17.9620 0.11 . 2 . . . . 196 VAL CG2 . 19082 1 1166 . 1 1 196 196 VAL N N 15 114.9752 0.07 . 1 . 15975 . . 196 VAL N . 19082 1 1167 . 1 1 197 197 GLY H H 1 8.3236 0.01 . 1 . 15978 . . 197 GLY HN . 19082 1 1168 . 1 1 197 197 GLY C C 13 172.0595 0.11 . 1 . 12373 . . 197 GLY C . 19082 1 1169 . 1 1 197 197 GLY CA C 13 45.0715 0.11 . 1 . 13495 . . 197 GLY CA . 19082 1 1170 . 1 1 197 197 GLY N N 15 113.6985 0.07 . 1 . 15979 . . 197 GLY N . 19082 1 1171 . 1 1 198 198 ASP H H 1 8.4835 0.01 . 1 . 15586 . . 198 ASP HN . 19082 1 1172 . 1 1 198 198 ASP C C 13 176.6349 0.11 . 1 . 12751 . . 198 ASP C . 19082 1 1173 . 1 1 198 198 ASP CA C 13 52.7906 0.11 . 1 . 9109 . . 198 ASP CA . 19082 1 1174 . 1 1 198 198 ASP CB C 13 42.5893 0.11 . 1 . 14812 . . 198 ASP CB . 19082 1 1175 . 1 1 198 198 ASP N N 15 125.4745 0.07 . 1 . 15587 . . 198 ASP N . 19082 1 1176 . 1 1 199 199 PHE H H 1 9.4210 0.01 . 1 . 15742 . . 199 PHE HN . 19082 1 1177 . 1 1 199 199 PHE C C 13 173.3684 0.11 . 1 . 12184 . . 199 PHE C . 19082 1 1178 . 1 1 199 199 PHE CA C 13 55.1277 0.11 . 1 . 9688 . . 199 PHE CA . 19082 1 1179 . 1 1 199 199 PHE CB C 13 40.4910 0.11 . 1 . 13774 . . 199 PHE CB . 19082 1 1180 . 1 1 199 199 PHE N N 15 119.7318 0.07 . 1 . 15743 . . 199 PHE N . 19082 1 1181 . 1 1 200 200 VAL H H 1 9.2507 0.01 . 1 . 15498 . . 200 VAL HN . 19082 1 1182 . 1 1 200 200 VAL HG11 H 1 0.3390 0.01 . 2 . . . . 200 VAL HG11 . 19082 1 1183 . 1 1 200 200 VAL HG12 H 1 0.3390 0.01 . 2 . . . . 200 VAL HG11 . 19082 1 1184 . 1 1 200 200 VAL HG13 H 1 0.3390 0.01 . 2 . . . . 200 VAL HG11 . 19082 1 1185 . 1 1 200 200 VAL HG21 H 1 0.6480 0.01 . 2 . . . . 200 VAL HG21 . 19082 1 1186 . 1 1 200 200 VAL HG22 H 1 0.6480 0.01 . 2 . . . . 200 VAL HG21 . 19082 1 1187 . 1 1 200 200 VAL HG23 H 1 0.6480 0.01 . 2 . . . . 200 VAL HG21 . 19082 1 1188 . 1 1 200 200 VAL C C 13 171.7795 0.11 . 1 . 12352 . . 200 VAL C . 19082 1 1189 . 1 1 200 200 VAL CA C 13 60.3202 0.11 . 1 . 10471 . . 200 VAL CA . 19082 1 1190 . 1 1 200 200 VAL CB C 13 31.3325 0.11 . 1 . 14206 . . 200 VAL CB . 19082 1 1191 . 1 1 200 200 VAL CG1 C 13 20.8260 0.11 . 2 . . . . 200 VAL CG1 . 19082 1 1192 . 1 1 200 200 VAL CG2 C 13 20.1390 0.11 . 2 . . . . 200 VAL CG2 . 19082 1 1193 . 1 1 200 200 VAL N N 15 131.0171 0.07 . 1 . 15499 . . 200 VAL N . 19082 1 1194 . 1 1 201 201 TRP H H 1 8.9264 0.01 . 1 . 10470 . . 201 TRP HN . 19082 1 1195 . 1 1 201 201 TRP C C 13 173.8762 0.11 . 1 . 13066 . . 201 TRP C . 19082 1 1196 . 1 1 201 201 TRP CA C 13 58.3960 0.11 . 1 . 8875 . . 201 TRP CA . 19082 1 1197 . 1 1 201 201 TRP CB C 13 30.9158 0.11 . 1 . 14212 . . 201 TRP CB . 19082 1 1198 . 1 1 201 201 TRP N N 15 129.6998 0.07 . 1 . 10472 . . 201 TRP N . 19082 1 1199 . 1 1 202 202 THR H H 1 7.5671 0.01 . 1 . 9150 . . 202 THR HN . 19082 1 1200 . 1 1 202 202 THR C C 13 171.2465 0.11 . 1 . 12376 . . 202 THR C . 19082 1 1201 . 1 1 202 202 THR CA C 13 60.7806 0.11 . 1 . 9127 . . 202 THR CA . 19082 1 1202 . 1 1 202 202 THR CB C 13 69.1079 0.11 . 1 . 13255 . . 202 THR CB . 19082 1 1203 . 1 1 202 202 THR N N 15 125.0450 0.07 . 1 . 9152 . . 202 THR N . 19082 1 1204 . 1 1 203 203 GLY H H 1 7.6992 0.01 . 1 . 16028 . . 203 GLY HN . 19082 1 1205 . 1 1 203 203 GLY CA C 13 43.3119 0.11 . 1 . 13678 . . 203 GLY CA . 19082 1 1206 . 1 1 203 203 GLY N N 15 112.1830 0.07 . 1 . 16029 . . 203 GLY N . 19082 1 1207 . 1 1 204 204 GLY H H 1 7.7191 0.01 . 1 . 13341 . . 204 GLY HN . 19082 1 1208 . 1 1 204 204 GLY C C 13 174.9364 0.11 . 1 . 17393 . . 204 GLY C . 19082 1 1209 . 1 1 204 204 GLY CA C 13 44.8278 0.11 . 1 . 10516 . . 204 GLY CA . 19082 1 1210 . 1 1 204 204 GLY N N 15 107.6306 0.07 . 1 . 13343 . . 204 GLY N . 19082 1 1211 . 1 1 205 205 ASP H H 1 7.6411 0.01 . 1 . 15528 . . 205 ASP HN . 19082 1 1212 . 1 1 205 205 ASP C C 13 174.3338 0.11 . 1 . 16491 . . 205 ASP C . 19082 1 1213 . 1 1 205 205 ASP CA C 13 55.7384 0.11 . 1 . 8893 . . 205 ASP CA . 19082 1 1214 . 1 1 205 205 ASP CB C 13 40.9202 0.11 . 1 . 16490 . . 205 ASP CB . 19082 1 1215 . 1 1 205 205 ASP N N 15 129.1760 0.07 . 1 . 15529 . . 205 ASP N . 19082 1 1216 . 1 1 206 206 THR H H 1 9.2752 0.01 . 1 . 15486 . . 206 THR HN . 19082 1 1217 . 1 1 206 206 THR C C 13 172.2073 0.11 . 1 . 16493 . . 206 THR C . 19082 1 1218 . 1 1 206 206 THR CA C 13 63.5563 0.11 . 1 . 16492 . . 206 THR CA . 19082 1 1219 . 1 1 206 206 THR CB C 13 68.3303 0.11 . 1 . 13264 . . 206 THR CB . 19082 1 1220 . 1 1 206 206 THR N N 15 131.9570 0.07 . 1 . 15487 . . 206 THR N . 19082 1 1221 . 1 1 207 207 HIS H H 1 8.6313 0.01 . 1 . 16407 . . 207 HIS HN . 19082 1 1222 . 1 1 207 207 HIS C C 13 172.4288 0.11 . 1 . . . . 207 HIS C . 19082 1 1223 . 1 1 207 207 HIS CA C 13 52.9922 0.11 . 1 . . . . 207 HIS CA . 19082 1 1224 . 1 1 207 207 HIS CB C 13 32.0951 0.11 . 1 . . . . 207 HIS CB . 19082 1 1225 . 1 1 207 207 HIS N N 15 122.0647 0.07 . 1 . 16409 . . 207 HIS N . 19082 1 1226 . 1 1 208 208 LEU H H 1 8.5298 0.01 . 1 . . . . 208 LEU HN . 19082 1 1227 . 1 1 208 208 LEU HD11 H 1 0.9003 0.01 . 2 . . . . 208 LEU HD11 . 19082 1 1228 . 1 1 208 208 LEU HD12 H 1 0.9003 0.01 . 2 . . . . 208 LEU HD11 . 19082 1 1229 . 1 1 208 208 LEU HD13 H 1 0.9003 0.01 . 2 . . . . 208 LEU HD11 . 19082 1 1230 . 1 1 208 208 LEU HD21 H 1 1.2210 0.01 . 2 . . . . 208 LEU HD21 . 19082 1 1231 . 1 1 208 208 LEU HD22 H 1 1.2210 0.01 . 2 . . . . 208 LEU HD21 . 19082 1 1232 . 1 1 208 208 LEU HD23 H 1 1.2210 0.01 . 2 . . . . 208 LEU HD21 . 19082 1 1233 . 1 1 208 208 LEU CA C 13 51.1613 0.11 . 1 . . . . 208 LEU CA . 19082 1 1234 . 1 1 208 208 LEU CD1 C 13 26.7289 0.11 . 2 . . . . 208 LEU CD1 . 19082 1 1235 . 1 1 208 208 LEU CD2 C 13 24.2910 0.11 . 2 . . . . 208 LEU CD2 . 19082 1 1236 . 1 1 208 208 LEU N N 15 119.6442 0.07 . 1 . . . . 208 LEU N . 19082 1 1237 . 1 1 209 209 TYR H H 1 8.7725 0.01 . 1 . 15638 . . 209 TYR HN . 19082 1 1238 . 1 1 209 209 TYR C C 13 178.9565 0.11 . 1 . 12529 . . 209 TYR C . 19082 1 1239 . 1 1 209 209 TYR CA C 13 60.7961 0.11 . 1 . 11035 . . 209 TYR CA . 19082 1 1240 . 1 1 209 209 TYR CB C 13 37.7345 0.11 . 1 . 15016 . . 209 TYR CB . 19082 1 1241 . 1 1 209 209 TYR N N 15 122.9510 0.07 . 1 . 15639 . . 209 TYR N . 19082 1 1242 . 1 1 210 210 SER H H 1 8.5807 0.01 . 1 . 9879 . . 210 SER HN . 19082 1 1243 . 1 1 210 210 SER C C 13 174.6947 0.11 . 1 . 12058 . . 210 SER C . 19082 1 1244 . 1 1 210 210 SER CA C 13 60.8639 0.11 . 1 . 11041 . . 210 SER CA . 19082 1 1245 . 1 1 210 210 SER CB C 13 62.4329 0.11 . 1 . 13330 . . 210 SER CB . 19082 1 1246 . 1 1 210 210 SER N N 15 116.4866 0.07 . 1 . 9881 . . 210 SER N . 19082 1 1247 . 1 1 211 211 ASN H H 1 7.3655 0.01 . 1 . 15944 . . 211 ASN HN . 19082 1 1248 . 1 1 211 211 ASN C C 13 175.2205 0.11 . 1 . 11929 . . 211 ASN C . 19082 1 1249 . 1 1 211 211 ASN CA C 13 51.5757 0.11 . 1 . 11017 . . 211 ASN CA . 19082 1 1250 . 1 1 211 211 ASN CB C 13 35.3299 0.11 . 1 . 14053 . . 211 ASN CB . 19082 1 1251 . 1 1 211 211 ASN N N 15 116.5393 0.07 . 1 . 15945 . . 211 ASN N . 19082 1 1252 . 1 1 212 212 HIS H H 1 7.7674 0.01 . 1 . 15924 . . 212 HIS HN . 19082 1 1253 . 1 1 212 212 HIS C C 13 178.0556 0.11 . 1 . 11560 . . 212 HIS C . 19082 1 1254 . 1 1 212 212 HIS CA C 13 52.9296 0.11 . 1 . 10663 . . 212 HIS CA . 19082 1 1255 . 1 1 212 212 HIS CB C 13 31.3703 0.11 . 1 . 14287 . . 212 HIS CB . 19082 1 1256 . 1 1 212 212 HIS N N 15 116.6658 0.07 . 1 . 15925 . . 212 HIS N . 19082 1 1257 . 1 1 213 213 MET H H 1 7.4637 0.01 . 1 . 15658 . . 213 MET HN . 19082 1 1258 . 1 1 213 213 MET C C 13 177.9938 0.11 . 1 . 11512 . . 213 MET C . 19082 1 1259 . 1 1 213 213 MET CA C 13 57.8167 0.11 . 1 . 10696 . . 213 MET CA . 19082 1 1260 . 1 1 213 213 MET CB C 13 31.5452 0.11 . 1 . 14131 . . 213 MET CB . 19082 1 1261 . 1 1 213 213 MET N N 15 123.5453 0.07 . 1 . 15659 . . 213 MET N . 19082 1 1262 . 1 1 214 214 ASP H H 1 9.2065 0.01 . 1 . 10695 . . 214 ASP HN . 19082 1 1263 . 1 1 214 214 ASP C C 13 179.6815 0.11 . 1 . 11332 . . 214 ASP C . 19082 1 1264 . 1 1 214 214 ASP CA C 13 57.6002 0.11 . 1 . 9262 . . 214 ASP CA . 19082 1 1265 . 1 1 214 214 ASP CB C 13 38.8530 0.11 . 1 . 13870 . . 214 ASP CB . 19082 1 1266 . 1 1 214 214 ASP N N 15 123.1146 0.07 . 1 . 10697 . . 214 ASP N . 19082 1 1267 . 1 1 215 215 GLN H H 1 9.4467 0.01 . 1 . 15616 . . 215 GLN HN . 19082 1 1268 . 1 1 215 215 GLN C C 13 177.1583 0.11 . 1 . 11593 . . 215 GLN C . 19082 1 1269 . 1 1 215 215 GLN CA C 13 60.4421 0.11 . 1 . 10900 . . 215 GLN CA . 19082 1 1270 . 1 1 215 215 GLN CB C 13 25.3692 0.11 . 1 . 14452 . . 215 GLN CB . 19082 1 1271 . 1 1 215 215 GLN N N 15 123.1891 0.07 . 1 . 15617 . . 215 GLN N . 19082 1 1272 . 1 1 216 216 THR H H 1 7.7301 0.01 . 1 . 15862 . . 216 THR HN . 19082 1 1273 . 1 1 216 216 THR C C 13 175.7493 0.11 . 1 . 12862 . . 216 THR C . 19082 1 1274 . 1 1 216 216 THR CA C 13 67.5379 0.11 . 1 . 9724 . . 216 THR CA . 19082 1 1275 . 1 1 216 216 THR N N 15 118.5545 0.07 . 1 . 15863 . . 216 THR N . 19082 1 1276 . 1 1 217 217 HIS H H 1 8.0212 0.01 . 1 . 15786 . . 217 HIS HN . 19082 1 1277 . 1 1 217 217 HIS C C 13 178.7481 0.11 . 1 . 11452 . . 217 HIS C . 19082 1 1278 . 1 1 217 217 HIS CA C 13 60.1125 0.11 . 1 . 10756 . . 217 HIS CA . 19082 1 1279 . 1 1 217 217 HIS CB C 13 29.1050 0.11 . 1 . 14365 . . 217 HIS CB . 19082 1 1280 . 1 1 217 217 HIS N N 15 119.0415 0.07 . 1 . 15787 . . 217 HIS N . 19082 1 1281 . 1 1 218 218 LEU H H 1 7.7088 0.01 . 1 . 15792 . . 218 LEU HN . 19082 1 1282 . 1 1 218 218 LEU HD11 H 1 0.8900 0.01 . 2 . . . . 218 LEU HD11 . 19082 1 1283 . 1 1 218 218 LEU HD12 H 1 0.8900 0.01 . 2 . . . . 218 LEU HD11 . 19082 1 1284 . 1 1 218 218 LEU HD13 H 1 0.8900 0.01 . 2 . . . . 218 LEU HD11 . 19082 1 1285 . 1 1 218 218 LEU HD21 H 1 0.8998 0.01 . 2 . . . . 218 LEU HD21 . 19082 1 1286 . 1 1 218 218 LEU HD22 H 1 0.8998 0.01 . 2 . . . . 218 LEU HD21 . 19082 1 1287 . 1 1 218 218 LEU HD23 H 1 0.8998 0.01 . 2 . . . . 218 LEU HD21 . 19082 1 1288 . 1 1 218 218 LEU C C 13 179.9178 0.11 . 1 . 11350 . . 218 LEU C . 19082 1 1289 . 1 1 218 218 LEU CA C 13 57.4030 0.11 . 1 . 9097 . . 218 LEU CA . 19082 1 1290 . 1 1 218 218 LEU CB C 13 40.6966 0.11 . 1 . 13762 . . 218 LEU CB . 19082 1 1291 . 1 1 218 218 LEU CD1 C 13 22.6740 0.11 . 2 . . . . 218 LEU CD1 . 19082 1 1292 . 1 1 218 218 LEU CD2 C 13 26.2047 0.11 . 2 . . . . 218 LEU CD2 . 19082 1 1293 . 1 1 218 218 LEU N N 15 120.5273 0.07 . 1 . 15793 . . 218 LEU N . 19082 1 1294 . 1 1 219 219 GLN H H 1 8.6056 0.01 . 1 . 10605 . . 219 GLN HN . 19082 1 1295 . 1 1 219 219 GLN C C 13 177.6780 0.11 . 1 . 11581 . . 219 GLN C . 19082 1 1296 . 1 1 219 219 GLN CA C 13 61.0926 0.11 . 1 . 11128 . . 219 GLN CA . 19082 1 1297 . 1 1 219 219 GLN CB C 13 26.5228 0.11 . 1 . 14464 . . 219 GLN CB . 19082 1 1298 . 1 1 219 219 GLN N N 15 125.5622 0.07 . 1 . 10607 . . 219 GLN N . 19082 1 1299 . 1 1 220 220 LEU H H 1 8.2491 0.01 . 1 . 12696 . . 220 LEU HN . 19082 1 1300 . 1 1 220 220 LEU HD11 H 1 0.5702 0.01 . 2 . . . . 220 LEU HD11 . 19082 1 1301 . 1 1 220 220 LEU HD12 H 1 0.5702 0.01 . 2 . . . . 220 LEU HD11 . 19082 1 1302 . 1 1 220 220 LEU HD13 H 1 0.5702 0.01 . 2 . . . . 220 LEU HD11 . 19082 1 1303 . 1 1 220 220 LEU HD21 H 1 0.9030 0.01 . 2 . . . . 220 LEU HD21 . 19082 1 1304 . 1 1 220 220 LEU HD22 H 1 0.9030 0.01 . 2 . . . . 220 LEU HD21 . 19082 1 1305 . 1 1 220 220 LEU HD23 H 1 0.9030 0.01 . 2 . . . . 220 LEU HD21 . 19082 1 1306 . 1 1 220 220 LEU C C 13 178.1717 0.11 . 1 . 11578 . . 220 LEU C . 19082 1 1307 . 1 1 220 220 LEU CA C 13 56.2981 0.11 . 1 . 16298 . . 220 LEU CA . 19082 1 1308 . 1 1 220 220 LEU CB C 13 41.9042 0.11 . 1 . 13672 . . 220 LEU CB . 19082 1 1309 . 1 1 220 220 LEU CD1 C 13 26.7191 0.11 . 2 . . . . 220 LEU CD1 . 19082 1 1310 . 1 1 220 220 LEU CD2 C 13 24.2810 0.11 . 2 . . . . 220 LEU CD2 . 19082 1 1311 . 1 1 220 220 LEU N N 15 114.1813 0.07 . 1 . 12698 . . 220 LEU N . 19082 1 1312 . 1 1 221 221 SER H H 1 7.5217 0.01 . 1 . 16292 . . 221 SER HN . 19082 1 1313 . 1 1 221 221 SER C C 13 173.7672 0.11 . 1 . 17242 . . 221 SER C . 19082 1 1314 . 1 1 221 221 SER CB C 13 63.7150 0.11 . 1 . 13324 . . 221 SER CB . 19082 1 1315 . 1 1 221 221 SER N N 15 114.8859 0.07 . 1 . 16293 . . 221 SER N . 19082 1 1316 . 1 1 222 222 ARG H H 1 7.5304 0.01 . 1 . 15600 . . 222 ARG HN . 19082 1 1317 . 1 1 222 222 ARG C C 13 174.6474 0.11 . 1 . 17339 . . 222 ARG C . 19082 1 1318 . 1 1 222 222 ARG CA C 13 55.0766 0.11 . 1 . 17342 . . 222 ARG CA . 19082 1 1319 . 1 1 222 222 ARG CB C 13 30.5763 0.11 . 1 . 17324 . . 222 ARG CB . 19082 1 1320 . 1 1 222 222 ARG N N 15 124.5441 0.07 . 1 . 15601 . . 222 ARG N . 19082 1 1321 . 1 1 223 223 GLU H H 1 8.4185 0.01 . 1 . 17317 . . 223 GLU HN . 19082 1 1322 . 1 1 223 223 GLU C C 13 174.9802 0.11 . 1 . 17330 . . 223 GLU C . 19082 1 1323 . 1 1 223 223 GLU CB C 13 29.6039 0.11 . 1 . 17327 . . 223 GLU CB . 19082 1 1324 . 1 1 223 223 GLU N N 15 122.9162 0.07 . 1 . 17319 . . 223 GLU N . 19082 1 1325 . 1 1 230 230 LEU HD11 H 1 0.1134 0.01 . 2 . . . . 230 LEU HD11 . 19082 1 1326 . 1 1 230 230 LEU HD12 H 1 0.1134 0.01 . 2 . . . . 230 LEU HD11 . 19082 1 1327 . 1 1 230 230 LEU HD13 H 1 0.1134 0.01 . 2 . . . . 230 LEU HD11 . 19082 1 1328 . 1 1 230 230 LEU HD21 H 1 0.0076 0.01 . 2 . . . . 230 LEU HD21 . 19082 1 1329 . 1 1 230 230 LEU HD22 H 1 0.0076 0.01 . 2 . . . . 230 LEU HD21 . 19082 1 1330 . 1 1 230 230 LEU HD23 H 1 0.0076 0.01 . 2 . . . . 230 LEU HD21 . 19082 1 1331 . 1 1 230 230 LEU C C 13 175.0810 0.11 . 1 . 12889 . . 230 LEU C . 19082 1 1332 . 1 1 230 230 LEU CA C 13 53.6063 0.11 . 1 . 10489 . . 230 LEU CA . 19082 1 1333 . 1 1 230 230 LEU CB C 13 41.9222 0.11 . 1 . 13600 . . 230 LEU CB . 19082 1 1334 . 1 1 230 230 LEU CD1 C 13 21.9382 0.11 . 2 . . . . 230 LEU CD1 . 19082 1 1335 . 1 1 230 230 LEU CD2 C 13 25.1251 0.11 . 2 . . . . 230 LEU CD2 . 19082 1 1336 . 1 1 231 231 ILE H H 1 9.1060 0.01 . 1 . 15502 . . 231 ILE HN . 19082 1 1337 . 1 1 231 231 ILE HD11 H 1 0.6460 0.01 . 1 . . . . 231 ILE HD11 . 19082 1 1338 . 1 1 231 231 ILE HD12 H 1 0.6460 0.01 . 1 . . . . 231 ILE HD11 . 19082 1 1339 . 1 1 231 231 ILE HD13 H 1 0.6460 0.01 . 1 . . . . 231 ILE HD11 . 19082 1 1340 . 1 1 231 231 ILE C C 13 174.5384 0.11 . 1 . 12985 . . 231 ILE C . 19082 1 1341 . 1 1 231 231 ILE CA C 13 59.5096 0.11 . 1 . 10558 . . 231 ILE CA . 19082 1 1342 . 1 1 231 231 ILE CB C 13 38.8777 0.11 . 1 . 13846 . . 231 ILE CB . 19082 1 1343 . 1 1 231 231 ILE CD1 C 13 12.5502 0.11 . 1 . . . . 231 ILE CD1 . 19082 1 1344 . 1 1 231 231 ILE N N 15 130.5504 0.07 . 1 . 15503 . . 231 ILE N . 19082 1 1345 . 1 1 232 232 ILE H H 1 8.2495 0.01 . 1 . 15562 . . 232 ILE HN . 19082 1 1346 . 1 1 232 232 ILE HD11 H 1 0.8314 0.01 . 1 . . . . 232 ILE HD11 . 19082 1 1347 . 1 1 232 232 ILE HD12 H 1 0.8314 0.01 . 1 . . . . 232 ILE HD11 . 19082 1 1348 . 1 1 232 232 ILE HD13 H 1 0.8314 0.01 . 1 . . . . 232 ILE HD11 . 19082 1 1349 . 1 1 232 232 ILE C C 13 178.4877 0.11 . 1 . 12544 . . 232 ILE C . 19082 1 1350 . 1 1 232 232 ILE CA C 13 60.6192 0.11 . 1 . 10519 . . 232 ILE CA . 19082 1 1351 . 1 1 232 232 ILE CB C 13 36.6435 0.11 . 1 . 15031 . . 232 ILE CB . 19082 1 1352 . 1 1 232 232 ILE CD1 C 13 13.2642 0.11 . 1 . . . . 232 ILE CD1 . 19082 1 1353 . 1 1 232 232 ILE N N 15 126.4637 0.07 . 1 . 15563 . . 232 ILE N . 19082 1 1354 . 1 1 233 233 LYS H H 1 9.1152 0.01 . 1 . 15540 . . 233 LYS HN . 19082 1 1355 . 1 1 233 233 LYS C C 13 175.0829 0.11 . 1 . 11872 . . 233 LYS C . 19082 1 1356 . 1 1 233 233 LYS CA C 13 57.8587 0.11 . 1 . 17109 . . 233 LYS CA . 19082 1 1357 . 1 1 233 233 LYS CB C 13 32.2165 0.11 . 1 . 14095 . . 233 LYS CB . 19082 1 1358 . 1 1 233 233 LYS N N 15 127.1503 0.07 . 1 . 15541 . . 233 LYS N . 19082 1 1359 . 1 1 234 234 ARG H H 1 7.2309 0.01 . 1 . 17076 . . 234 ARG HN . 19082 1 1360 . 1 1 234 234 ARG C C 13 172.3286 0.11 . 1 . 13168 . . 234 ARG C . 19082 1 1361 . 1 1 234 234 ARG CB C 13 32.5261 0.11 . 1 . 18136 . . 234 ARG CB . 19082 1 1362 . 1 1 234 234 ARG N N 15 116.8545 0.07 . 1 . 17078 . . 234 ARG N . 19082 1 1363 . 1 1 235 235 LYS H H 1 8.2724 0.01 . 1 . 10722 . . 235 LYS HN . 19082 1 1364 . 1 1 235 235 LYS C C 13 173.8125 0.11 . 1 . 12124 . . 235 LYS C . 19082 1 1365 . 1 1 235 235 LYS CA C 13 52.2233 0.11 . 1 . 9316 . . 235 LYS CA . 19082 1 1366 . 1 1 235 235 LYS CB C 13 32.3550 0.11 . 1 . 14128 . . 235 LYS CB . 19082 1 1367 . 1 1 235 235 LYS N N 15 123.0236 0.07 . 1 . 10724 . . 235 LYS N . 19082 1 1368 . 1 1 236 236 PRO C C 13 176.0532 0.11 . 1 . 12859 . . 236 PRO C . 19082 1 1369 . 1 1 236 236 PRO CA C 13 61.4391 0.11 . 1 . 10891 . . 236 PRO CA . 19082 1 1370 . 1 1 236 236 PRO CB C 13 32.1589 0.11 . 1 . 15172 . . 236 PRO CB . 19082 1 1371 . 1 1 237 237 GLU H H 1 8.9738 0.01 . 1 . 15752 . . 237 GLU HN . 19082 1 1372 . 1 1 237 237 GLU C C 13 175.3321 0.11 . 1 . 11905 . . 237 GLU C . 19082 1 1373 . 1 1 237 237 GLU CA C 13 57.6462 0.11 . 1 . 10306 . . 237 GLU CA . 19082 1 1374 . 1 1 237 237 GLU CB C 13 29.0794 0.11 . 1 . 14434 . . 237 GLU CB . 19082 1 1375 . 1 1 237 237 GLU N N 15 118.9554 0.07 . 1 . 15753 . . 237 GLU N . 19082 1 1376 . 1 1 238 238 SER H H 1 7.0136 0.01 . 1 . 16064 . . 238 SER HN . 19082 1 1377 . 1 1 238 238 SER C C 13 174.8510 0.11 . 1 . 12076 . . 238 SER C . 19082 1 1378 . 1 1 238 238 SER CA C 13 56.0889 0.11 . 1 . 9346 . . 238 SER CA . 19082 1 1379 . 1 1 238 238 SER CB C 13 66.0588 0.11 . 1 . 13297 . . 238 SER CB . 19082 1 1380 . 1 1 238 238 SER N N 15 110.3235 0.07 . 1 . 16065 . . 238 SER N . 19082 1 1381 . 1 1 239 239 ILE H H 1 8.5348 0.01 . 1 . 15690 . . 239 ILE HN . 19082 1 1382 . 1 1 239 239 ILE HD11 H 1 0.7225 0.01 . 1 . . . . 239 ILE HD11 . 19082 1 1383 . 1 1 239 239 ILE HD12 H 1 0.7225 0.01 . 1 . . . . 239 ILE HD11 . 19082 1 1384 . 1 1 239 239 ILE HD13 H 1 0.7225 0.01 . 1 . . . . 239 ILE HD11 . 19082 1 1385 . 1 1 239 239 ILE C C 13 172.9955 0.11 . 1 . 12313 . . 239 ILE C . 19082 1 1386 . 1 1 239 239 ILE CA C 13 60.0806 0.11 . 1 . 9751 . . 239 ILE CA . 19082 1 1387 . 1 1 239 239 ILE CB C 13 38.2782 0.11 . 1 . 13882 . . 239 ILE CB . 19082 1 1388 . 1 1 239 239 ILE CD1 C 13 14.7015 0.11 . 1 . . . . 239 ILE CD1 . 19082 1 1389 . 1 1 239 239 ILE N N 15 122.1890 0.07 . 1 . 15691 . . 239 ILE N . 19082 1 1390 . 1 1 240 240 PHE H H 1 7.4047 0.01 . 1 . 15868 . . 240 PHE HN . 19082 1 1391 . 1 1 240 240 PHE C C 13 176.0602 0.11 . 1 . 11830 . . 240 PHE C . 19082 1 1392 . 1 1 240 240 PHE CA C 13 57.0979 0.11 . 1 . 10843 . . 240 PHE CA . 19082 1 1393 . 1 1 240 240 PHE CB C 13 37.5240 0.11 . 1 . 13987 . . 240 PHE CB . 19082 1 1394 . 1 1 240 240 PHE N N 15 118.8113 0.07 . 1 . 15869 . . 240 PHE N . 19082 1 1395 . 1 1 241 241 ASP H H 1 7.3025 0.01 . 1 . 9693 . . 241 ASP HN . 19082 1 1396 . 1 1 241 241 ASP C C 13 176.1413 0.11 . 1 . 11833 . . 241 ASP C . 19082 1 1397 . 1 1 241 241 ASP CA C 13 53.5529 0.11 . 1 . 9583 . . 241 ASP CA . 19082 1 1398 . 1 1 241 241 ASP CB C 13 43.4097 0.11 . 1 . 13657 . . 241 ASP CB . 19082 1 1399 . 1 1 241 241 ASP N N 15 119.2861 0.07 . 1 . 9695 . . 241 ASP N . 19082 1 1400 . 1 1 242 242 TYR H H 1 8.2619 0.01 . 1 . 15774 . . 242 TYR HN . 19082 1 1401 . 1 1 242 242 TYR C C 13 175.1860 0.11 . 1 . 12922 . . 242 TYR C . 19082 1 1402 . 1 1 242 242 TYR CA C 13 59.9308 0.11 . 1 . 9520 . . 242 TYR CA . 19082 1 1403 . 1 1 242 242 TYR CB C 13 38.4081 0.11 . 1 . 14983 . . 242 TYR CB . 19082 1 1404 . 1 1 242 242 TYR N N 15 120.0863 0.07 . 1 . 15775 . . 242 TYR N . 19082 1 1405 . 1 1 243 243 ARG H H 1 9.0409 0.01 . 1 . 15748 . . 243 ARG HN . 19082 1 1406 . 1 1 243 243 ARG C C 13 176.6895 0.11 . 1 . 11725 . . 243 ARG C . 19082 1 1407 . 1 1 243 243 ARG CA C 13 53.0671 0.11 . 1 . 9220 . . 243 ARG CA . 19082 1 1408 . 1 1 243 243 ARG CB C 13 32.7748 0.11 . 1 . 14152 . . 243 ARG CB . 19082 1 1409 . 1 1 243 243 ARG N N 15 120.4314 0.07 . 1 . 15749 . . 243 ARG N . 19082 1 1410 . 1 1 244 244 PHE H H 1 9.3976 0.01 . 1 . 15612 . . 244 PHE HN . 19082 1 1411 . 1 1 244 244 PHE C C 13 176.7697 0.11 . 1 . 11761 . . 244 PHE C . 19082 1 1412 . 1 1 244 244 PHE CA C 13 61.8331 0.11 . 1 . 11122 . . 244 PHE CA . 19082 1 1413 . 1 1 244 244 PHE CB C 13 39.1143 0.11 . 1 . 13858 . . 244 PHE CB . 19082 1 1414 . 1 1 244 244 PHE N N 15 123.7040 0.07 . 1 . 15613 . . 244 PHE N . 19082 1 1415 . 1 1 245 245 GLU H H 1 9.0404 0.01 . 1 . 14535 . . 245 GLU HN . 19082 1 1416 . 1 1 245 245 GLU C C 13 176.3245 0.11 . 1 . 11764 . . 245 GLU C . 19082 1 1417 . 1 1 245 245 GLU CA C 13 57.7361 0.11 . 1 . 10837 . . 245 GLU CA . 19082 1 1418 . 1 1 245 245 GLU CB C 13 27.4220 0.11 . 1 . 14410 . . 245 GLU CB . 19082 1 1419 . 1 1 245 245 GLU N N 15 114.1544 0.07 . 1 . 14537 . . 245 GLU N . 19082 1 1420 . 1 1 246 246 ASP H H 1 7.8286 0.01 . 1 . 15800 . . 246 ASP HN . 19082 1 1421 . 1 1 246 246 ASP C C 13 174.3799 0.11 . 1 . 12148 . . 246 ASP C . 19082 1 1422 . 1 1 246 246 ASP CA C 13 55.8377 0.11 . 1 . 9682 . . 246 ASP CA . 19082 1 1423 . 1 1 246 246 ASP CB C 13 40.1906 0.11 . 1 . 16833 . . 246 ASP CB . 19082 1 1424 . 1 1 246 246 ASP N N 15 119.7304 0.07 . 1 . 15801 . . 246 ASP N . 19082 1 1425 . 1 1 247 247 PHE H H 1 6.9154 0.01 . 1 . 16812 . . 247 PHE HN . 19082 1 1426 . 1 1 247 247 PHE C C 13 175.0153 0.11 . 1 . 16906 . . 247 PHE C . 19082 1 1427 . 1 1 247 247 PHE CA C 13 56.0893 0.11 . 1 . 16909 . . 247 PHE CA . 19082 1 1428 . 1 1 247 247 PHE N N 15 116.2977 0.07 . 1 . 16814 . . 247 PHE N . 19082 1 1429 . 1 1 248 248 GLU H H 1 8.9885 0.01 . 1 . 16887 . . 248 GLU HN . 19082 1 1430 . 1 1 248 248 GLU CA C 13 54.5215 0.11 . 1 . 9211 . . 248 GLU CA . 19082 1 1431 . 1 1 248 248 GLU CB C 13 32.5556 0.11 . 1 . . . . 248 GLU CB . 19082 1 1432 . 1 1 248 248 GLU N N 15 124.3698 0.07 . 1 . 16889 . . 248 GLU N . 19082 1 1433 . 1 1 249 249 ILE H H 1 8.5055 0.01 . 1 . 15640 . . 249 ILE HN . 19082 1 1434 . 1 1 249 249 ILE HD11 H 1 0.2061 0.01 . 1 . . . . 249 ILE HD11 . 19082 1 1435 . 1 1 249 249 ILE HD12 H 1 0.2061 0.01 . 1 . . . . 249 ILE HD11 . 19082 1 1436 . 1 1 249 249 ILE HD13 H 1 0.2061 0.01 . 1 . . . . 249 ILE HD11 . 19082 1 1437 . 1 1 249 249 ILE C C 13 174.8607 0.11 . 1 . 11965 . . 249 ILE C . 19082 1 1438 . 1 1 249 249 ILE CA C 13 57.5072 0.11 . 1 . 10477 . . 249 ILE CA . 19082 1 1439 . 1 1 249 249 ILE CB C 13 38.3041 0.11 . 1 . 13867 . . 249 ILE CB . 19082 1 1440 . 1 1 249 249 ILE CD1 C 13 13.0978 0.11 . 1 . . . . 249 ILE CD1 . 19082 1 1441 . 1 1 249 249 ILE N N 15 124.1554 0.07 . 1 . 15641 . . 249 ILE N . 19082 1 1442 . 1 1 250 250 GLU H H 1 9.1840 0.01 . 1 . 10476 . . 250 GLU HN . 19082 1 1443 . 1 1 250 250 GLU C C 13 176.7348 0.11 . 1 . 11668 . . 250 GLU C . 19082 1 1444 . 1 1 250 250 GLU CA C 13 54.5782 0.11 . 1 . 8896 . . 250 GLU CA . 19082 1 1445 . 1 1 250 250 GLU CB C 13 31.9095 0.11 . 1 . 14080 . . 250 GLU CB . 19082 1 1446 . 1 1 250 250 GLU N N 15 129.9079 0.07 . 1 . 10478 . . 250 GLU N . 19082 1 1447 . 1 1 251 251 GLY C C 13 175.1318 0.11 . 1 . 12919 . . 251 GLY C . 19082 1 1448 . 1 1 251 251 GLY CA C 13 45.9795 0.11 . 1 . 17161 . . 251 GLY CA . 19082 1 1449 . 1 1 252 252 TYR H H 1 8.6634 0.01 . 1 . 9396 . . 252 TYR HN . 19082 1 1450 . 1 1 252 252 TYR C C 13 173.3032 0.11 . 1 . 13096 . . 252 TYR C . 19082 1 1451 . 1 1 252 252 TYR CA C 13 55.4565 0.11 . 1 . 10483 . . 252 TYR CA . 19082 1 1452 . 1 1 252 252 TYR CB C 13 37.2564 0.11 . 1 . 13957 . . 252 TYR CB . 19082 1 1453 . 1 1 252 252 TYR N N 15 122.3354 0.07 . 1 . 9398 . . 252 TYR N . 19082 1 1454 . 1 1 253 253 ASP H H 1 8.2810 0.01 . 1 . 15504 . . 253 ASP HN . 19082 1 1455 . 1 1 253 253 ASP C C 13 171.7562 0.11 . 1 . 12355 . . 253 ASP C . 19082 1 1456 . 1 1 253 253 ASP CA C 13 50.5877 0.11 . 1 . 8860 . . 253 ASP CA . 19082 1 1457 . 1 1 253 253 ASP CB C 13 40.3285 0.11 . 1 . 13690 . . 253 ASP CB . 19082 1 1458 . 1 1 253 253 ASP N N 15 130.4880 0.07 . 1 . 15505 . . 253 ASP N . 19082 1 1459 . 1 1 256 256 PRO C C 13 177.2772 0.11 . 1 . 12712 . . 256 PRO C . 19082 1 1460 . 1 1 256 256 PRO CA C 13 63.2031 0.11 . 1 . 11257 . . 256 PRO CA . 19082 1 1461 . 1 1 256 256 PRO CB C 13 31.3495 0.11 . 1 . . . . 256 PRO CB . 19082 1 1462 . 1 1 257 257 GLY H H 1 8.7918 0.01 . 1 . 11256 . . 257 GLY HN . 19082 1 1463 . 1 1 257 257 GLY C C 13 173.1273 0.11 . 1 . 12229 . . 257 GLY C . 19082 1 1464 . 1 1 257 257 GLY CA C 13 45.4451 0.11 . 1 . 13501 . . 257 GLY CA . 19082 1 1465 . 1 1 257 257 GLY N N 15 108.5375 0.07 . 1 . 11258 . . 257 GLY N . 19082 1 1466 . 1 1 258 258 ILE H H 1 8.2344 0.01 . 1 . 15654 . . 258 ILE HN . 19082 1 1467 . 1 1 258 258 ILE HD11 H 1 0.8810 0.01 . 1 . . . . 258 ILE HD11 . 19082 1 1468 . 1 1 258 258 ILE HD12 H 1 0.8810 0.01 . 1 . . . . 258 ILE HD11 . 19082 1 1469 . 1 1 258 258 ILE HD13 H 1 0.8810 0.01 . 1 . . . . 258 ILE HD11 . 19082 1 1470 . 1 1 258 258 ILE C C 13 174.2732 0.11 . 1 . 12091 . . 258 ILE C . 19082 1 1471 . 1 1 258 258 ILE CA C 13 60.4689 0.11 . 1 . 8914 . . 258 ILE CA . 19082 1 1472 . 1 1 258 258 ILE CB C 13 41.4142 0.11 . 1 . 13696 . . 258 ILE CB . 19082 1 1473 . 1 1 258 258 ILE CD1 C 13 13.8662 0.11 . 1 . . . . 258 ILE CD1 . 19082 1 1474 . 1 1 258 258 ILE N N 15 123.5383 0.07 . 1 . 15655 . . 258 ILE N . 19082 1 1475 . 1 1 259 259 LYS H H 1 8.5092 0.01 . 1 . 15518 . . 259 LYS HN . 19082 1 1476 . 1 1 259 259 LYS C C 13 176.4376 0.11 . 1 . 12724 . . 259 LYS C . 19082 1 1477 . 1 1 259 259 LYS CA C 13 55.6143 0.11 . 1 . 9025 . . 259 LYS CA . 19082 1 1478 . 1 1 259 259 LYS CB C 13 32.1050 0.11 . 1 . 14098 . . 259 LYS CB . 19082 1 1479 . 1 1 259 259 LYS N N 15 128.4802 0.07 . 1 . 15519 . . 259 LYS N . 19082 1 1480 . 1 1 260 260 ALA H H 1 8.6475 0.01 . 1 . 15548 . . 260 ALA HN . 19082 1 1481 . 1 1 260 260 ALA CA C 13 49.5240 0.11 . 1 . 9070 . . 260 ALA CA . 19082 1 1482 . 1 1 260 260 ALA N N 15 126.5272 0.07 . 1 . 15549 . . 260 ALA N . 19082 1 1483 . 1 1 261 261 PRO C C 13 176.6484 0.11 . 1 . 12730 . . 261 PRO C . 19082 1 1484 . 1 1 261 261 PRO CA C 13 61.2425 0.11 . 1 . 10594 . . 261 PRO CA . 19082 1 1485 . 1 1 261 261 PRO CB C 13 31.4503 0.11 . 1 . 15127 . . 261 PRO CB . 19082 1 1486 . 1 1 262 262 VAL H H 1 8.3425 0.01 . 1 . 15584 . . 262 VAL HN . 19082 1 1487 . 1 1 262 262 VAL HG11 H 1 0.9660 0.01 . 2 . . . . 262 VAL HG11 . 19082 1 1488 . 1 1 262 262 VAL HG12 H 1 0.9660 0.01 . 2 . . . . 262 VAL HG11 . 19082 1 1489 . 1 1 262 262 VAL HG13 H 1 0.9660 0.01 . 2 . . . . 262 VAL HG11 . 19082 1 1490 . 1 1 262 262 VAL HG21 H 1 1.0440 0.01 . 2 . . . . 262 VAL HG21 . 19082 1 1491 . 1 1 262 262 VAL HG22 H 1 1.0440 0.01 . 2 . . . . 262 VAL HG21 . 19082 1 1492 . 1 1 262 262 VAL HG23 H 1 1.0440 0.01 . 2 . . . . 262 VAL HG21 . 19082 1 1493 . 1 1 262 262 VAL C C 13 174.0914 0.11 . 1 . 12115 . . 262 VAL C . 19082 1 1494 . 1 1 262 262 VAL CA C 13 60.2701 0.11 . 1 . 8800 . . 262 VAL CA . 19082 1 1495 . 1 1 262 262 VAL CB C 13 32.7039 0.11 . 1 . 15082 . . 262 VAL CB . 19082 1 1496 . 1 1 262 262 VAL CG1 C 13 19.2720 0.11 . 2 . . . . 262 VAL CG1 . 19082 1 1497 . 1 1 262 262 VAL CG2 C 13 22.2080 0.11 . 2 . . . . 262 VAL CG2 . 19082 1 1498 . 1 1 262 262 VAL N N 15 125.7096 0.07 . 1 . 15585 . . 262 VAL N . 19082 1 1499 . 1 1 263 263 ALA H H 1 7.6458 0.01 . 1 . 15084 . . 263 ALA HN . 19082 1 1500 . 1 1 263 263 ALA C C 13 176.5260 0.11 . 1 . 12715 . . 263 ALA C . 19082 1 1501 . 1 1 263 263 ALA CA C 13 51.0670 0.11 . 1 . 8908 . . 263 ALA CA . 19082 1 1502 . 1 1 263 263 ALA CB C 13 17.4175 0.11 . 1 . 15472 . . 263 ALA CB . 19082 1 1503 . 1 1 263 263 ALA N N 15 133.5817 0.07 . 1 . 15086 . . 263 ALA N . 19082 1 1504 . 1 1 264 264 ILE H H 1 7.9118 0.01 . 1 . 15526 . . 264 ILE HN . 19082 1 1505 . 1 1 264 264 ILE HD11 H 1 0.5873 0.01 . 1 . . . . 264 ILE HD11 . 19082 1 1506 . 1 1 264 264 ILE HD12 H 1 0.5873 0.01 . 1 . . . . 264 ILE HD11 . 19082 1 1507 . 1 1 264 264 ILE HD13 H 1 0.5873 0.01 . 1 . . . . 264 ILE HD11 . 19082 1 1508 . 1 1 264 264 ILE CB C 13 38.2453 0.11 . 1 . 13831 . . 264 ILE CB . 19082 1 1509 . 1 1 264 264 ILE CD1 C 13 13.3189 0.11 . 1 . . . . 264 ILE CD1 . 19082 1 1510 . 1 1 264 264 ILE N N 15 129.8207 0.07 . 1 . 15527 . . 264 ILE N . 19082 1 stop_ save_