data_5345 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5345 _Entry.Title ; Assignment of lac repressor headpiece complexed of its natural operator ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-19 _Entry.Accession_date 2002-04-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 C. Kalodimos . G. . 5345 2 A. Bonvin . J.M.M. . 5345 3 R. Salinas . K. . 5345 4 R. Wechselberger . . . 5345 5 R. Boelens . . . 5345 6 R. Kaptein . . . 5345 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 5345 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 458 5345 '1H chemical shifts' 1207 5345 '15N chemical shifts' 138 5345 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 . . 2010-07-14 2002-04-19 update BMRB 'update DNA residue label to two-letter code' 5345 1 . . 2002-06-07 2002-04-19 original author 'original release' 5345 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5345 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12065400 _Citation.Full_citation . _Citation.Title ; PLASTICITY IN PROTEIN-DNA RECOGNITION: LAC REPRESSOR INTERACTS WITH ITS NATURAL OPERATOR THROUGH ALTERNATIVE CONFORMATIONS OF ITS DNA-BINDING DOMAIN ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 12 _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 2866 _Citation.Page_last 2876 _Citation.Year 2002 _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 Charalampos Kalodimos . G. . 5345 1 2 A. Bonvin . J.M.M. . 5345 1 3 R. Salinas . K. . 5345 1 4 R. Wechselberger . . . 5345 1 5 R. Boelens . . . 5345 1 6 R. Kaptein . . . 5345 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'transcription regulation' 5345 1 'LAC operon' 5345 1 'LAC repressor' 5345 1 'natural LAC operator' 5345 1 'asymmetric DNA-binding' 5345 1 HTH 5345 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lac _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lac _Assembly.Entry_ID 5345 _Assembly.ID 1 _Assembly.Name 'LACTOSE OPERON REPRESSOR/DNA Complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5345 1 stop_ 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 'Lactose operon repressor, chain A' 1 $lac . . . native . . . . . 5345 1 2 'Lactose operon repressor, chain B' 1 $lac . . . native . . . . . 5345 1 3 'LAC-DNA, chain A' 2 $LAC-DNA_A . . . native . . . . . 5345 1 4 'LAC-DNA, chain B' 3 $LAC-DNA_B . . . native . . . . . 5345 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 52 52 SG . 2 . 1 CYS 52 52 SG . . . . . . . . . . 5345 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 1L1M . . . . . . 5345 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LACTOSE OPERON REPRESSOR/DNA Complex' system 5345 1 lac abbreviation 5345 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of the genes located in lac operon' 5345 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lac _Entity.Sf_category entity _Entity.Sf_framecode lac _Entity.Entry_ID 5345 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lactose repressor-operator' _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 ; MKPVTLYDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRCAQQLAGKQ SL ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1066 . "lac repressor headpiece" . . . . . 96.77 60 98.33 98.33 1.37e-33 . . . . 5345 1 2 no BMRB 127 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 3 no BMRB 1494 . "lac repressor headpiece" . . . . . 90.32 56 98.21 98.21 1.86e-30 . . . . 5345 1 4 no BMRB 1552 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 5 no BMRB 32 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 6 no BMRB 4813 . "LAC REPRESSOR" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 5345 1 7 no BMRB 5791 . "Lactose operon repressor" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 8 no BMRB 661 . "lac repressor headpiece" . . . . . 96.77 60 98.33 98.33 1.37e-33 . . . . 5345 1 9 no BMRB 736 . "lac repressor headpiece" . . . . . 90.32 56 98.21 98.21 1.86e-30 . . . . 5345 1 10 no BMRB 848 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 11 no BMRB 849 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 12 no BMRB 96 . "lac repressor headpiece" . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 13 no PDB 1CJG . "Nmr Structure Of Lac Repressor Hp62-Dna Complex" . . . . . 100.00 62 98.39 98.39 5.60e-35 . . . . 5345 1 14 no PDB 1EFA . "Crystal Structure Of The Lac Repressor Dimer Bound To Operator And The Anti-Inducer Onpf" . . . . . 100.00 333 98.39 98.39 1.78e-32 . . . . 5345 1 15 no PDB 1JWL . "Structure Of The Dimeric Lac RepressorOPERATOR O1ONPF Complex" . . . . . 100.00 333 98.39 98.39 1.78e-32 . . . . 5345 1 16 no PDB 1JYE . "Structure Of A Dimeric Lac Repressor With C-Terminal Deletion And K84l Substitution" . . . . . 100.00 349 98.39 98.39 1.77e-32 . . . . 5345 1 17 no PDB 1JYF . "Structure Of The Dimeric Lac Repressor With An 11-Residue C-Terminal Deletion" . . . . . 100.00 349 98.39 98.39 1.84e-32 . . . . 5345 1 18 no PDB 1L1M . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O1" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 19 no PDB 1LBG . "Lactose Operon Repressor Bound To 21-Base Pair Symmetric Operator Dna, Alpha Carbons Only" . . . . . 100.00 360 98.39 98.39 2.16e-32 . . . . 5345 1 20 no PDB 1LBH . "Intact Lactose Operon Repressor With Gratuitous Inducer Iptg" . . . . . 100.00 360 98.39 98.39 2.16e-32 . . . . 5345 1 21 no PDB 1LBI . "Lac Repressor" . . . . . 100.00 360 98.39 98.39 2.16e-32 . . . . 5345 1 22 no PDB 1LCC . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 23 no PDB 1LCD . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 82.26 51 100.00 100.00 1.54e-27 . . . . 5345 1 24 no PDB 1LQC . "Lac Repressor Headpiece (Residues 1-56), Nmr, 32 Structures" . . . . . 90.32 56 98.21 98.21 1.86e-30 . . . . 5345 1 25 no PDB 1OSL . "Solution Structure Of A Dimeric Lactose Dna-Binding Domain Complexed To A Nonspecific Dna Sequence" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 26 no PDB 2KEI . "Refined Solution Structure Of A Dimer Of Lac Repressor Dna- Binding Domain Complexed To Its Natural Operator O1" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 27 no PDB 2KEJ . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O2" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 28 no PDB 2KEK . "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O3" . . . . . 100.00 62 100.00 100.00 3.47e-36 . . . . 5345 1 29 no PDB 3EDC . "Crystal Structure Of A 1.6-Hexanediol Bound Tetrameric Form Of Escherichia Coli Lac-Repressor Refined To 2.1 Resolution" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 30 no DBJ BAB20667 . "LacI [Cloning vector pCA24N]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 31 no DBJ BAB33821 . "transcriptional repressor of the lac operon [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 360 98.39 98.39 2.20e-32 . . . . 5345 1 32 no DBJ BAD00175 . "LacI repressor protein [Cloning vector pGETS109]" . . . . . 100.00 360 98.39 98.39 2.16e-32 . . . . 5345 1 33 no DBJ BAD20286 . "lactose repressor [Expression vector pCop-H1]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 34 no DBJ BAD20288 . "lactose repressor [Expression vector pCop-H2]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 35 no EMBL CAA07594 . "lac repressor [Cloning vector pEH1]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 36 no EMBL CAA07597 . "lac repressor [Cloning vector pEH3]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 37 no EMBL CAA11118 . "lacI [synthetic construct]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 38 no EMBL CAA11119 . "lacI [synthetic construct]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 39 no EMBL CAA11120 . "lacI [synthetic construct]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 40 no GB AAA24052 . "lac repressor protein (gtg start codon) [Escherichia coli]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 41 no GB AAA56744 . "lac repressor protein [unidentified cloning vector]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 42 no GB AAA56768 . "lac operon repressor [Cloning vector pSIT]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 43 no GB AAA57088 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 44 no GB AAA57091 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 45 no REF NP_286086 . "lac repressor [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 360 98.39 98.39 2.03e-32 . . . . 5345 1 46 no REF NP_414879 . "lactose-inducible lac operon transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 47 no REF WP_000718174 . "hypothetical protein, partial [Salmonella enterica]" . . . . . 91.94 87 98.25 98.25 9.72e-31 . . . . 5345 1 48 no REF WP_000805876 . "lac repressor [Escherichia coli]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 49 no REF WP_000805884 . "lac repressor [Escherichia coli]" . . . . . 100.00 360 98.39 98.39 2.20e-32 . . . . 5345 1 50 no SP P03023 . "RecName: Full=Lactose operon repressor [Escherichia coli K-12]" . . . . . 100.00 360 98.39 98.39 2.14e-32 . . . . 5345 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'lactose repressor-operator' common 5345 1 V52C variant 5345 1 lac abbreviation 5345 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5345 1 2 . LYS . 5345 1 3 . PRO . 5345 1 4 . VAL . 5345 1 5 . THR . 5345 1 6 . LEU . 5345 1 7 . TYR . 5345 1 8 . ASP . 5345 1 9 . VAL . 5345 1 10 . ALA . 5345 1 11 . GLU . 5345 1 12 . TYR . 5345 1 13 . ALA . 5345 1 14 . GLY . 5345 1 15 . VAL . 5345 1 16 . SER . 5345 1 17 . TYR . 5345 1 18 . GLN . 5345 1 19 . THR . 5345 1 20 . VAL . 5345 1 21 . SER . 5345 1 22 . ARG . 5345 1 23 . VAL . 5345 1 24 . VAL . 5345 1 25 . ASN . 5345 1 26 . GLN . 5345 1 27 . ALA . 5345 1 28 . SER . 5345 1 29 . HIS . 5345 1 30 . VAL . 5345 1 31 . SER . 5345 1 32 . ALA . 5345 1 33 . LYS . 5345 1 34 . THR . 5345 1 35 . ARG . 5345 1 36 . GLU . 5345 1 37 . LYS . 5345 1 38 . VAL . 5345 1 39 . GLU . 5345 1 40 . ALA . 5345 1 41 . ALA . 5345 1 42 . MET . 5345 1 43 . ALA . 5345 1 44 . GLU . 5345 1 45 . LEU . 5345 1 46 . ASN . 5345 1 47 . TYR . 5345 1 48 . ILE . 5345 1 49 . PRO . 5345 1 50 . ASN . 5345 1 51 . ARG . 5345 1 52 . CYS . 5345 1 53 . ALA . 5345 1 54 . GLN . 5345 1 55 . GLN . 5345 1 56 . LEU . 5345 1 57 . ALA . 5345 1 58 . GLY . 5345 1 59 . LYS . 5345 1 60 . GLN . 5345 1 61 . SER . 5345 1 62 . LEU . 5345 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 5345 1 . LYS 2 2 5345 1 . PRO 3 3 5345 1 . VAL 4 4 5345 1 . THR 5 5 5345 1 . LEU 6 6 5345 1 . TYR 7 7 5345 1 . ASP 8 8 5345 1 . VAL 9 9 5345 1 . ALA 10 10 5345 1 . GLU 11 11 5345 1 . TYR 12 12 5345 1 . ALA 13 13 5345 1 . GLY 14 14 5345 1 . VAL 15 15 5345 1 . SER 16 16 5345 1 . TYR 17 17 5345 1 . GLN 18 18 5345 1 . THR 19 19 5345 1 . VAL 20 20 5345 1 . SER 21 21 5345 1 . ARG 22 22 5345 1 . VAL 23 23 5345 1 . VAL 24 24 5345 1 . ASN 25 25 5345 1 . GLN 26 26 5345 1 . ALA 27 27 5345 1 . SER 28 28 5345 1 . HIS 29 29 5345 1 . VAL 30 30 5345 1 . SER 31 31 5345 1 . ALA 32 32 5345 1 . LYS 33 33 5345 1 . THR 34 34 5345 1 . ARG 35 35 5345 1 . GLU 36 36 5345 1 . LYS 37 37 5345 1 . VAL 38 38 5345 1 . GLU 39 39 5345 1 . ALA 40 40 5345 1 . ALA 41 41 5345 1 . MET 42 42 5345 1 . ALA 43 43 5345 1 . GLU 44 44 5345 1 . LEU 45 45 5345 1 . ASN 46 46 5345 1 . TYR 47 47 5345 1 . ILE 48 48 5345 1 . PRO 49 49 5345 1 . ASN 50 50 5345 1 . ARG 51 51 5345 1 . CYS 52 52 5345 1 . ALA 53 53 5345 1 . GLN 54 54 5345 1 . GLN 55 55 5345 1 . LEU 56 56 5345 1 . ALA 57 57 5345 1 . GLY 58 58 5345 1 . LYS 59 59 5345 1 . GLN 60 60 5345 1 . SER 61 61 5345 1 . LEU 62 62 5345 1 stop_ save_ save_LAC-DNA_A _Entity.Sf_category entity _Entity.Sf_framecode LAC-DNA_A _Entity.Entry_ID 5345 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'lactose repressor-operator DNA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAATTGTGAGCGGATAACAA TTT ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 'lactose repressor-operator DNA' common 5345 2 lac-DNA abbreviation 5345 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 . DG . 5345 2 2 . DA . 5345 2 3 . DA . 5345 2 4 . DT . 5345 2 5 . DT . 5345 2 6 . DG . 5345 2 7 . DT . 5345 2 8 . DG . 5345 2 9 . DA . 5345 2 10 . DG . 5345 2 11 . DC . 5345 2 12 . DG . 5345 2 13 . DG . 5345 2 14 . DA . 5345 2 15 . DT . 5345 2 16 . DA . 5345 2 17 . DA . 5345 2 18 . DC . 5345 2 19 . DA . 5345 2 20 . DA . 5345 2 21 . DT . 5345 2 22 . DT . 5345 2 23 . DT . 5345 2 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 . DG 1 1 5345 2 . DA 2 2 5345 2 . DA 3 3 5345 2 . DT 4 4 5345 2 . DT 5 5 5345 2 . DG 6 6 5345 2 . DT 7 7 5345 2 . DG 8 8 5345 2 . DA 9 9 5345 2 . DG 10 10 5345 2 . DC 11 11 5345 2 . DG 12 12 5345 2 . DG 13 13 5345 2 . DA 14 14 5345 2 . DT 15 15 5345 2 . DA 16 16 5345 2 . DA 17 17 5345 2 . DC 18 18 5345 2 . DA 19 19 5345 2 . DA 20 20 5345 2 . DT 21 21 5345 2 . DT 22 22 5345 2 . DT 23 23 5345 2 stop_ save_ save_LAC-DNA_B _Entity.Sf_category entity _Entity.Sf_framecode LAC-DNA_B _Entity.Entry_ID 5345 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'lactose repressor-operator DNA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AAATTGTTATCCGCTCACAA TTC ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 'lactose repressor-operator DNA' common 5345 3 lac-DNA abbreviation 5345 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 . DA . 5345 3 2 . DA . 5345 3 3 . DA . 5345 3 4 . DT . 5345 3 5 . DT . 5345 3 6 . DG . 5345 3 7 . DT . 5345 3 8 . DT . 5345 3 9 . DA . 5345 3 10 . DT . 5345 3 11 . DC . 5345 3 12 . DC . 5345 3 13 . DG . 5345 3 14 . DC . 5345 3 15 . DT . 5345 3 16 . DC . 5345 3 17 . DA . 5345 3 18 . DC . 5345 3 19 . DA . 5345 3 20 . DA . 5345 3 21 . DT . 5345 3 22 . DT . 5345 3 23 . DC . 5345 3 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 . DA 1 1 5345 3 . DA 2 2 5345 3 . DA 3 3 5345 3 . DT 4 4 5345 3 . DT 5 5 5345 3 . DG 6 6 5345 3 . DT 7 7 5345 3 . DT 8 8 5345 3 . DA 9 9 5345 3 . DT 10 10 5345 3 . DC 11 11 5345 3 . DC 12 12 5345 3 . DG 13 13 5345 3 . DC 14 14 5345 3 . DT 15 15 5345 3 . DC 16 16 5345 3 . DA 17 17 5345 3 . DC 18 18 5345 3 . DA 19 19 5345 3 . DA 20 20 5345 3 . DT 21 21 5345 3 . DT 22 22 5345 3 . DC 23 23 5345 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 5345 _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 $lac . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5345 1 2 2 $LAC-DNA_A . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5345 1 3 3 $LAC-DNA_B . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5345 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 5345 _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 $lac . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5345 1 2 2 $LAC-DNA_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5345 1 3 3 $LAC-DNA_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5345 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5345 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'lactose repressor-operator' '[U-15N; U-13C]' . . 1 $lac . . 4 . . mM . . . . 5345 1 2 'lactose repressor-operator DNA' . . . 2 $LAC-DNA_A . . 2 . . mM . . . . 5345 1 3 'lactose repressor-operator DNA' . . . 3 $LAC-DNA_B . . 2 . . mM . . . . 5345 1 4 KPi . . . . . . . 10 . . mM . . . . 5345 1 5 KCl . . . . . . . 20 . . mM . . . . 5345 1 6 D2O . . . . . . . 10 . . % . . . . 5345 1 7 H2O . . . . . . . 90 . . % . . . . 5345 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5345 _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 pH 6.0 0.1 na 5345 1 temperature 315 0.1 K 5345 1 'ionic strength' 30 . mM 5345 1 pressure 1 . atm 5345 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5345 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5345 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5345 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.0 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5345 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5345 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5345 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5345 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5345 4 refinement 5345 4 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 5345 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5345 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5345 _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 Bruker DRX . 600 . . . 5345 1 2 spectrometer_2 Bruker DRX . 750 . . . 5345 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 5345 _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 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5345 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5345 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5345 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5345 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5345 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5345 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5345 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5345 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D 13C-separated NOESY' 1 $sample_1 . 5345 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 5345 1 3 '2D NOESY' 1 $sample_1 . 5345 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 3 3 PRO CA C 13 63.200 0.005 . 1 . . . . . . . . 5345 1 2 . 1 1 3 3 PRO HA H 1 4.500 0.005 . 1 . . . . . . . . 5345 1 3 . 1 1 3 3 PRO CB C 13 32.600 0.005 . 1 . . . . . . . . 5345 1 4 . 1 1 3 3 PRO HB3 H 1 2.180 0.005 . 1 . . . . . . . . 5345 1 5 . 1 1 3 3 PRO HB2 H 1 2.180 0.005 . 1 . . . . . . . . 5345 1 6 . 1 1 3 3 PRO HG3 H 1 2.000 0.005 . 2 . . . . . . . . 5345 1 7 . 1 1 3 3 PRO HG2 H 1 2.120 0.005 . 2 . . . . . . . . 5345 1 8 . 1 1 3 3 PRO HD3 H 1 3.750 0.005 . 2 . . . . . . . . 5345 1 9 . 1 1 3 3 PRO HD2 H 1 3.850 0.005 . 2 . . . . . . . . 5345 1 10 . 1 1 3 3 PRO C C 13 179.408 0.005 . 1 . . . . . . . . 5345 1 11 . 1 1 4 4 VAL N N 15 121.100 0.005 . 1 . . . . . . . . 5345 1 12 . 1 1 4 4 VAL H H 1 8.158 0.005 . 1 . . . . . . . . 5345 1 13 . 1 1 4 4 VAL CA C 13 62.800 0.005 . 1 . . . . . . . . 5345 1 14 . 1 1 4 4 VAL HA H 1 4.310 0.005 . 1 . . . . . . . . 5345 1 15 . 1 1 4 4 VAL CB C 13 33.070 0.005 . 1 . . . . . . . . 5345 1 16 . 1 1 4 4 VAL HB H 1 2.180 0.005 . 1 . . . . . . . . 5345 1 17 . 1 1 4 4 VAL CG2 C 13 21.100 0.005 . 1 . . . . . . . . 5345 1 18 . 1 1 4 4 VAL HG21 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 19 . 1 1 4 4 VAL HG22 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 20 . 1 1 4 4 VAL HG23 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 21 . 1 1 4 4 VAL CG1 C 13 22.400 0.005 . 1 . . . . . . . . 5345 1 22 . 1 1 4 4 VAL HG11 H 1 1.075 0.005 . 2 . . . . . . . . 5345 1 23 . 1 1 4 4 VAL HG12 H 1 1.075 0.005 . 2 . . . . . . . . 5345 1 24 . 1 1 4 4 VAL HG13 H 1 1.075 0.005 . 2 . . . . . . . . 5345 1 25 . 1 1 4 4 VAL C C 13 175.900 0.005 . 1 . . . . . . . . 5345 1 26 . 1 1 5 5 THR N N 15 118.140 0.005 . 1 . . . . . . . . 5345 1 27 . 1 1 5 5 THR H H 1 9.633 0.005 . 1 . . . . . . . . 5345 1 28 . 1 1 5 5 THR CA C 13 60.768 0.005 . 1 . . . . . . . . 5345 1 29 . 1 1 5 5 THR HA H 1 5.230 0.005 . 1 . . . . . . . . 5345 1 30 . 1 1 5 5 THR CB C 13 74.300 0.005 . 1 . . . . . . . . 5345 1 31 . 1 1 5 5 THR HB H 1 4.770 0.005 . 1 . . . . . . . . 5345 1 32 . 1 1 5 5 THR CG2 C 13 21.230 0.005 . 1 . . . . . . . . 5345 1 33 . 1 1 5 5 THR HG21 H 1 1.570 0.005 . 1 . . . . . . . . 5345 1 34 . 1 1 5 5 THR HG22 H 1 1.570 0.005 . 1 . . . . . . . . 5345 1 35 . 1 1 5 5 THR HG23 H 1 1.570 0.005 . 1 . . . . . . . . 5345 1 36 . 1 1 5 5 THR C C 13 176.683 0.005 . 1 . . . . . . . . 5345 1 37 . 1 1 6 6 LEU N N 15 121.200 0.005 . 1 . . . . . . . . 5345 1 38 . 1 1 6 6 LEU H H 1 9.685 0.005 . 1 . . . . . . . . 5345 1 39 . 1 1 6 6 LEU CA C 13 58.700 0.005 . 1 . . . . . . . . 5345 1 40 . 1 1 6 6 LEU HA H 1 3.400 0.005 . 1 . . . . . . . . 5345 1 41 . 1 1 6 6 LEU CB C 13 39.810 0.005 . 1 . . . . . . . . 5345 1 42 . 1 1 6 6 LEU HB3 H 1 1.650 0.005 . 1 . . . . . . . . 5345 1 43 . 1 1 6 6 LEU HB2 H 1 1.650 0.005 . 1 . . . . . . . . 5345 1 44 . 1 1 6 6 LEU CG C 13 27.500 0.005 . 1 . . . . . . . . 5345 1 45 . 1 1 6 6 LEU HG H 1 1.320 0.005 . 1 . . . . . . . . 5345 1 46 . 1 1 6 6 LEU CD1 C 13 27.100 0.005 . 1 . . . . . . . . 5345 1 47 . 1 1 6 6 LEU HD11 H 1 0.710 0.005 . 2 . . . . . . . . 5345 1 48 . 1 1 6 6 LEU HD12 H 1 0.710 0.005 . 2 . . . . . . . . 5345 1 49 . 1 1 6 6 LEU HD13 H 1 0.710 0.005 . 2 . . . . . . . . 5345 1 50 . 1 1 6 6 LEU CD2 C 13 24.800 0.005 . 1 . . . . . . . . 5345 1 51 . 1 1 6 6 LEU HD21 H 1 0.650 0.005 . 2 . . . . . . . . 5345 1 52 . 1 1 6 6 LEU HD22 H 1 0.650 0.005 . 2 . . . . . . . . 5345 1 53 . 1 1 6 6 LEU HD23 H 1 0.650 0.005 . 2 . . . . . . . . 5345 1 54 . 1 1 6 6 LEU C C 13 177.861 0.005 . 1 . . . . . . . . 5345 1 55 . 1 1 7 7 TYR N N 15 118.210 0.005 . 1 . . . . . . . . 5345 1 56 . 1 1 7 7 TYR H H 1 7.740 0.005 . 1 . . . . . . . . 5345 1 57 . 1 1 7 7 TYR CA C 13 61.048 0.005 . 1 . . . . . . . . 5345 1 58 . 1 1 7 7 TYR HA H 1 4.276 0.005 . 1 . . . . . . . . 5345 1 59 . 1 1 7 7 TYR CB C 13 37.530 0.005 . 1 . . . . . . . . 5345 1 60 . 1 1 7 7 TYR HB3 H 1 2.733 0.005 . 2 . . . . . . . . 5345 1 61 . 1 1 7 7 TYR HB2 H 1 3.211 0.005 . 2 . . . . . . . . 5345 1 62 . 1 1 7 7 TYR HD1 H 1 7.300 0.005 . 1 . . . . . . . . 5345 1 63 . 1 1 7 7 TYR HE1 H 1 6.480 0.005 . 1 . . . . . . . . 5345 1 64 . 1 1 7 7 TYR HE2 H 1 6.480 0.005 . 1 . . . . . . . . 5345 1 65 . 1 1 7 7 TYR HD2 H 1 7.300 0.005 . 1 . . . . . . . . 5345 1 66 . 1 1 7 7 TYR C C 13 179.012 0.005 . 1 . . . . . . . . 5345 1 67 . 1 1 8 8 ASP N N 15 120.670 0.005 . 1 . . . . . . . . 5345 1 68 . 1 1 8 8 ASP H H 1 7.411 0.005 . 1 . . . . . . . . 5345 1 69 . 1 1 8 8 ASP CA C 13 57.719 0.005 . 1 . . . . . . . . 5345 1 70 . 1 1 8 8 ASP HA H 1 4.490 0.005 . 1 . . . . . . . . 5345 1 71 . 1 1 8 8 ASP CB C 13 41.500 0.005 . 1 . . . . . . . . 5345 1 72 . 1 1 8 8 ASP HB3 H 1 2.722 0.005 . 2 . . . . . . . . 5345 1 73 . 1 1 8 8 ASP HB2 H 1 2.980 0.005 . 2 . . . . . . . . 5345 1 74 . 1 1 8 8 ASP C C 13 179.176 0.005 . 1 . . . . . . . . 5345 1 75 . 1 1 9 9 VAL N N 15 119.200 0.005 . 1 . . . . . . . . 5345 1 76 . 1 1 9 9 VAL H H 1 7.312 0.005 . 1 . . . . . . . . 5345 1 77 . 1 1 9 9 VAL CA C 13 66.044 0.005 . 1 . . . . . . . . 5345 1 78 . 1 1 9 9 VAL HA H 1 3.215 0.005 . 1 . . . . . . . . 5345 1 79 . 1 1 9 9 VAL CB C 13 31.330 0.005 . 1 . . . . . . . . 5345 1 80 . 1 1 9 9 VAL HB H 1 1.670 0.005 . 1 . . . . . . . . 5345 1 81 . 1 1 9 9 VAL CG2 C 13 21.780 0.005 . 1 . . . . . . . . 5345 1 82 . 1 1 9 9 VAL HG21 H 1 0.280 0.005 . 2 . . . . . . . . 5345 1 83 . 1 1 9 9 VAL HG22 H 1 0.280 0.005 . 2 . . . . . . . . 5345 1 84 . 1 1 9 9 VAL HG23 H 1 0.280 0.005 . 2 . . . . . . . . 5345 1 85 . 1 1 9 9 VAL CG1 C 13 23.730 0.005 . 2 . . . . . . . . 5345 1 86 . 1 1 9 9 VAL HG11 H 1 0.690 0.005 . 2 . . . . . . . . 5345 1 87 . 1 1 9 9 VAL HG12 H 1 0.690 0.005 . 2 . . . . . . . . 5345 1 88 . 1 1 9 9 VAL HG13 H 1 0.690 0.005 . 2 . . . . . . . . 5345 1 89 . 1 1 9 9 VAL C C 13 176.651 0.005 . 1 . . . . . . . . 5345 1 90 . 1 1 10 10 ALA N N 15 122.100 0.005 . 1 . . . . . . . . 5345 1 91 . 1 1 10 10 ALA H H 1 8.123 0.005 . 1 . . . . . . . . 5345 1 92 . 1 1 10 10 ALA CA C 13 55.860 0.005 . 1 . . . . . . . . 5345 1 93 . 1 1 10 10 ALA HA H 1 3.493 0.005 . 1 . . . . . . . . 5345 1 94 . 1 1 10 10 ALA CB C 13 17.360 0.005 . 1 . . . . . . . . 5345 1 95 . 1 1 10 10 ALA HB1 H 1 1.549 0.005 . 1 . . . . . . . . 5345 1 96 . 1 1 10 10 ALA HB2 H 1 1.549 0.005 . 1 . . . . . . . . 5345 1 97 . 1 1 10 10 ALA HB3 H 1 1.549 0.005 . 1 . . . . . . . . 5345 1 98 . 1 1 10 10 ALA C C 13 179.219 0.005 . 1 . . . . . . . . 5345 1 99 . 1 1 11 11 GLU N N 15 117.100 0.005 . 1 . . . . . . . . 5345 1 100 . 1 1 11 11 GLU H H 1 7.842 0.005 . 1 . . . . . . . . 5345 1 101 . 1 1 11 11 GLU CA C 13 59.274 0.005 . 1 . . . . . . . . 5345 1 102 . 1 1 11 11 GLU HA H 1 4.106 0.005 . 1 . . . . . . . . 5345 1 103 . 1 1 11 11 GLU CB C 13 29.810 0.005 . 1 . . . . . . . . 5345 1 104 . 1 1 11 11 GLU HB3 H 1 2.170 0.005 . 2 . . . . . . . . 5345 1 105 . 1 1 11 11 GLU HB2 H 1 2.250 0.005 . 2 . . . . . . . . 5345 1 106 . 1 1 11 11 GLU CG C 13 36.000 0.005 . 1 . . . . . . . . 5345 1 107 . 1 1 11 11 GLU HG3 H 1 2.350 0.005 . 2 . . . . . . . . 5345 1 108 . 1 1 11 11 GLU HG2 H 1 2.440 0.005 . 2 . . . . . . . . 5345 1 109 . 1 1 11 11 GLU C C 13 179.144 0.005 . 1 . . . . . . . . 5345 1 110 . 1 1 12 12 TYR N N 15 120.330 0.005 . 1 . . . . . . . . 5345 1 111 . 1 1 12 12 TYR H H 1 7.790 0.005 . 1 . . . . . . . . 5345 1 112 . 1 1 12 12 TYR CA C 13 61.073 0.005 . 1 . . . . . . . . 5345 1 113 . 1 1 12 12 TYR HA H 1 4.135 0.005 . 1 . . . . . . . . 5345 1 114 . 1 1 12 12 TYR CB C 13 39.600 0.005 . 1 . . . . . . . . 5345 1 115 . 1 1 12 12 TYR HB3 H 1 3.023 0.005 . 2 . . . . . . . . 5345 1 116 . 1 1 12 12 TYR HB2 H 1 3.185 0.005 . 2 . . . . . . . . 5345 1 117 . 1 1 12 12 TYR CD1 C 13 31.060 0.005 . 1 . . . . . . . . 5345 1 118 . 1 1 12 12 TYR HD1 H 1 7.078 0.005 . 1 . . . . . . . . 5345 1 119 . 1 1 12 12 TYR HE1 H 1 6.820 0.005 . 1 . . . . . . . . 5345 1 120 . 1 1 12 12 TYR HE2 H 1 6.820 0.005 . 1 . . . . . . . . 5345 1 121 . 1 1 12 12 TYR CD2 C 13 31.060 0.005 . 1 . . . . . . . . 5345 1 122 . 1 1 12 12 TYR HD2 H 1 7.078 0.005 . 1 . . . . . . . . 5345 1 123 . 1 1 12 12 TYR C C 13 177.793 0.005 . 1 . . . . . . . . 5345 1 124 . 1 1 13 13 ALA N N 15 117.220 0.005 . 1 . . . . . . . . 5345 1 125 . 1 1 13 13 ALA H H 1 8.347 0.005 . 1 . . . . . . . . 5345 1 126 . 1 1 13 13 ALA CA C 13 52.347 0.005 . 1 . . . . . . . . 5345 1 127 . 1 1 13 13 ALA HA H 1 4.350 0.005 . 1 . . . . . . . . 5345 1 128 . 1 1 13 13 ALA CB C 13 20.150 0.005 . 1 . . . . . . . . 5345 1 129 . 1 1 13 13 ALA HB1 H 1 1.307 0.005 . 1 . . . . . . . . 5345 1 130 . 1 1 13 13 ALA HB2 H 1 1.307 0.005 . 1 . . . . . . . . 5345 1 131 . 1 1 13 13 ALA HB3 H 1 1.307 0.005 . 1 . . . . . . . . 5345 1 132 . 1 1 13 13 ALA C C 13 176.742 0.005 . 1 . . . . . . . . 5345 1 133 . 1 1 14 14 GLY N N 15 108.300 0.005 . 1 . . . . . . . . 5345 1 134 . 1 1 14 14 GLY H H 1 8.020 0.005 . 1 . . . . . . . . 5345 1 135 . 1 1 14 14 GLY CA C 13 47.042 0.005 . 1 . . . . . . . . 5345 1 136 . 1 1 14 14 GLY HA3 H 1 3.940 0.005 . 1 . . . . . . . . 5345 1 137 . 1 1 14 14 GLY HA2 H 1 3.940 0.005 . 1 . . . . . . . . 5345 1 138 . 1 1 14 14 GLY C C 13 179.295 0.005 . 1 . . . . . . . . 5345 1 139 . 1 1 15 15 VAL N N 15 110.580 0.005 . 1 . . . . . . . . 5345 1 140 . 1 1 15 15 VAL H H 1 7.886 0.005 . 1 . . . . . . . . 5345 1 141 . 1 1 15 15 VAL CA C 13 58.475 0.005 . 1 . . . . . . . . 5345 1 142 . 1 1 15 15 VAL HA H 1 4.920 0.005 . 1 . . . . . . . . 5345 1 143 . 1 1 15 15 VAL CB C 13 35.500 0.005 . 1 . . . . . . . . 5345 1 144 . 1 1 15 15 VAL HB H 1 2.270 0.005 . 1 . . . . . . . . 5345 1 145 . 1 1 15 15 VAL CG2 C 13 18.500 0.005 . 1 . . . . . . . . 5345 1 146 . 1 1 15 15 VAL HG21 H 1 0.670 0.005 . 2 . . . . . . . . 5345 1 147 . 1 1 15 15 VAL HG22 H 1 0.670 0.005 . 2 . . . . . . . . 5345 1 148 . 1 1 15 15 VAL HG23 H 1 0.670 0.005 . 2 . . . . . . . . 5345 1 149 . 1 1 15 15 VAL CG1 C 13 21.370 0.005 . 1 . . . . . . . . 5345 1 150 . 1 1 15 15 VAL HG11 H 1 0.880 0.005 . 2 . . . . . . . . 5345 1 151 . 1 1 15 15 VAL HG12 H 1 0.880 0.005 . 2 . . . . . . . . 5345 1 152 . 1 1 15 15 VAL HG13 H 1 0.880 0.005 . 2 . . . . . . . . 5345 1 153 . 1 1 15 15 VAL C C 13 173.959 0.005 . 1 . . . . . . . . 5345 1 154 . 1 1 16 16 SER N N 15 113.430 0.005 . 1 . . . . . . . . 5345 1 155 . 1 1 16 16 SER H H 1 8.696 0.005 . 1 . . . . . . . . 5345 1 156 . 1 1 16 16 SER CA C 13 58.376 0.005 . 1 . . . . . . . . 5345 1 157 . 1 1 16 16 SER HA H 1 4.930 0.005 . 1 . . . . . . . . 5345 1 158 . 1 1 16 16 SER CB C 13 67.690 0.005 . 1 . . . . . . . . 5345 1 159 . 1 1 16 16 SER HB3 H 1 3.400 0.005 . 2 . . . . . . . . 5345 1 160 . 1 1 16 16 SER C C 13 177.944 0.005 . 1 . . . . . . . . 5345 1 161 . 1 1 17 17 TYR N N 15 118.100 0.005 . 1 . . . . . . . . 5345 1 162 . 1 1 17 17 TYR H H 1 8.302 0.005 . 1 . . . . . . . . 5345 1 163 . 1 1 17 17 TYR CA C 13 60.161 0.005 . 1 . . . . . . . . 5345 1 164 . 1 1 17 17 TYR HA H 1 3.810 0.005 . 1 . . . . . . . . 5345 1 165 . 1 1 17 17 TYR CB C 13 36.670 0.005 . 1 . . . . . . . . 5345 1 166 . 1 1 17 17 TYR HB3 H 1 2.650 0.005 . 1 . . . . . . . . 5345 1 167 . 1 1 17 17 TYR HB2 H 1 2.650 0.005 . 1 . . . . . . . . 5345 1 168 . 1 1 17 17 TYR HD1 H 1 7.020 0.005 . 1 . . . . . . . . 5345 1 169 . 1 1 17 17 TYR HE1 H 1 6.990 0.005 . 1 . . . . . . . . 5345 1 170 . 1 1 17 17 TYR HE2 H 1 6.990 0.005 . 1 . . . . . . . . 5345 1 171 . 1 1 17 17 TYR HD2 H 1 7.020 0.005 . 1 . . . . . . . . 5345 1 172 . 1 1 17 17 TYR C C 13 175.920 0.005 . 1 . . . . . . . . 5345 1 173 . 1 1 18 18 GLN N N 15 121.900 0.005 . 1 . . . . . . . . 5345 1 174 . 1 1 18 18 GLN H H 1 5.600 0.005 . 1 . . . . . . . . 5345 1 175 . 1 1 18 18 GLN CA C 13 56.004 0.005 . 1 . . . . . . . . 5345 1 176 . 1 1 18 18 GLN HA H 1 4.250 0.005 . 1 . . . . . . . . 5345 1 177 . 1 1 18 18 GLN CB C 13 28.150 0.005 . 1 . . . . . . . . 5345 1 178 . 1 1 18 18 GLN HB3 H 1 2.340 0.005 . 2 . . . . . . . . 5345 1 179 . 1 1 18 18 GLN HB2 H 1 2.230 0.005 . 2 . . . . . . . . 5345 1 180 . 1 1 18 18 GLN HG3 H 1 2.450 0.005 . 1 . . . . . . . . 5345 1 181 . 1 1 18 18 GLN HG2 H 1 2.450 0.005 . 1 . . . . . . . . 5345 1 182 . 1 1 18 18 GLN NE2 N 15 110.650 0.005 . 1 . . . . . . . . 5345 1 183 . 1 1 18 18 GLN HE21 H 1 6.651 0.005 . 2 . . . . . . . . 5345 1 184 . 1 1 18 18 GLN HE22 H 1 7.244 0.005 . 2 . . . . . . . . 5345 1 185 . 1 1 18 18 GLN C C 13 177.943 0.005 . 1 . . . . . . . . 5345 1 186 . 1 1 19 19 THR N N 15 120.620 0.005 . 1 . . . . . . . . 5345 1 187 . 1 1 19 19 THR H H 1 7.252 0.005 . 1 . . . . . . . . 5345 1 188 . 1 1 19 19 THR CA C 13 66.493 0.005 . 1 . . . . . . . . 5345 1 189 . 1 1 19 19 THR HA H 1 3.920 0.005 . 1 . . . . . . . . 5345 1 190 . 1 1 19 19 THR CB C 13 66.500 0.005 . 1 . . . . . . . . 5345 1 191 . 1 1 19 19 THR HB H 1 4.275 0.005 . 1 . . . . . . . . 5345 1 192 . 1 1 19 19 THR CG2 C 13 24.100 0.005 . 1 . . . . . . . . 5345 1 193 . 1 1 19 19 THR HG21 H 1 1.111 0.005 . 1 . . . . . . . . 5345 1 194 . 1 1 19 19 THR HG22 H 1 1.111 0.005 . 1 . . . . . . . . 5345 1 195 . 1 1 19 19 THR HG23 H 1 1.111 0.005 . 1 . . . . . . . . 5345 1 196 . 1 1 19 19 THR C C 13 175.784 0.005 . 1 . . . . . . . . 5345 1 197 . 1 1 20 20 VAL N N 15 120.120 0.005 . 1 . . . . . . . . 5345 1 198 . 1 1 20 20 VAL H H 1 7.078 0.005 . 1 . . . . . . . . 5345 1 199 . 1 1 20 20 VAL CA C 13 67.920 0.005 . 1 . . . . . . . . 5345 1 200 . 1 1 20 20 VAL HA H 1 3.380 0.005 . 1 . . . . . . . . 5345 1 201 . 1 1 20 20 VAL CB C 13 30.000 0.005 . 1 . . . . . . . . 5345 1 202 . 1 1 20 20 VAL HB H 1 2.280 0.005 . 1 . . . . . . . . 5345 1 203 . 1 1 20 20 VAL CG2 C 13 21.900 0.005 . 1 . . . . . . . . 5345 1 204 . 1 1 20 20 VAL HG21 H 1 0.780 0.005 . 2 . . . . . . . . 5345 1 205 . 1 1 20 20 VAL HG22 H 1 0.780 0.005 . 2 . . . . . . . . 5345 1 206 . 1 1 20 20 VAL HG23 H 1 0.780 0.005 . 2 . . . . . . . . 5345 1 207 . 1 1 20 20 VAL CG1 C 13 21.300 0.005 . 1 . . . . . . . . 5345 1 208 . 1 1 20 20 VAL HG11 H 1 0.775 0.005 . 2 . . . . . . . . 5345 1 209 . 1 1 20 20 VAL HG12 H 1 0.775 0.005 . 2 . . . . . . . . 5345 1 210 . 1 1 20 20 VAL HG13 H 1 0.775 0.005 . 2 . . . . . . . . 5345 1 211 . 1 1 20 20 VAL C C 13 176.742 0.005 . 1 . . . . . . . . 5345 1 212 . 1 1 21 21 SER N N 15 113.180 0.005 . 1 . . . . . . . . 5345 1 213 . 1 1 21 21 SER H H 1 7.659 0.005 . 1 . . . . . . . . 5345 1 214 . 1 1 21 21 SER CA C 13 61.873 0.005 . 1 . . . . . . . . 5345 1 215 . 1 1 21 21 SER HA H 1 3.970 0.005 . 1 . . . . . . . . 5345 1 216 . 1 1 21 21 SER HB3 H 1 3.710 0.005 . 1 . . . . . . . . 5345 1 217 . 1 1 21 21 SER HB2 H 1 3.710 0.005 . 1 . . . . . . . . 5345 1 218 . 1 1 21 21 SER C C 13 178.878 0.005 . 1 . . . . . . . . 5345 1 219 . 1 1 22 22 ARG N N 15 118.300 0.005 . 1 . . . . . . . . 5345 1 220 . 1 1 22 22 ARG H H 1 8.148 0.005 . 1 . . . . . . . . 5345 1 221 . 1 1 22 22 ARG CA C 13 60.539 0.005 . 1 . . . . . . . . 5345 1 222 . 1 1 22 22 ARG HA H 1 3.970 0.005 . 1 . . . . . . . . 5345 1 223 . 1 1 22 22 ARG CB C 13 32.610 0.005 . 1 . . . . . . . . 5345 1 224 . 1 1 22 22 ARG HB3 H 1 1.910 0.005 . 2 . . . . . . . . 5345 1 225 . 1 1 22 22 ARG HB2 H 1 1.750 0.005 . 2 . . . . . . . . 5345 1 226 . 1 1 22 22 ARG HG3 H 1 1.650 0.005 . 1 . . . . . . . . 5345 1 227 . 1 1 22 22 ARG HG2 H 1 1.650 0.005 . 1 . . . . . . . . 5345 1 228 . 1 1 22 22 ARG HD3 H 1 3.540 0.005 . 1 . . . . . . . . 5345 1 229 . 1 1 22 22 ARG HD2 H 1 3.540 0.005 . 1 . . . . . . . . 5345 1 230 . 1 1 22 22 ARG NE N 15 87.800 0.005 . 1 . . . . . . . . 5345 1 231 . 1 1 22 22 ARG HE H 1 7.050 0.005 . 1 . . . . . . . . 5345 1 232 . 1 1 22 22 ARG C C 13 178.619 0.005 . 1 . . . . . . . . 5345 1 233 . 1 1 23 23 VAL N N 15 119.320 0.005 . 1 . . . . . . . . 5345 1 234 . 1 1 23 23 VAL H H 1 7.821 0.005 . 1 . . . . . . . . 5345 1 235 . 1 1 23 23 VAL CA C 13 67.187 0.005 . 1 . . . . . . . . 5345 1 236 . 1 1 23 23 VAL HA H 1 3.680 0.005 . 1 . . . . . . . . 5345 1 237 . 1 1 23 23 VAL CB C 13 31.650 0.005 . 1 . . . . . . . . 5345 1 238 . 1 1 23 23 VAL HB H 1 2.262 0.005 . 1 . . . . . . . . 5345 1 239 . 1 1 23 23 VAL CG2 C 13 21.100 0.005 . 1 . . . . . . . . 5345 1 240 . 1 1 23 23 VAL HG21 H 1 0.900 0.005 . 2 . . . . . . . . 5345 1 241 . 1 1 23 23 VAL HG22 H 1 0.900 0.005 . 2 . . . . . . . . 5345 1 242 . 1 1 23 23 VAL HG23 H 1 0.900 0.005 . 2 . . . . . . . . 5345 1 243 . 1 1 23 23 VAL CG1 C 13 24.700 0.005 . 1 . . . . . . . . 5345 1 244 . 1 1 23 23 VAL HG11 H 1 1.072 0.005 . 2 . . . . . . . . 5345 1 245 . 1 1 23 23 VAL HG12 H 1 1.072 0.005 . 2 . . . . . . . . 5345 1 246 . 1 1 23 23 VAL HG13 H 1 1.072 0.005 . 2 . . . . . . . . 5345 1 247 . 1 1 23 23 VAL C C 13 180.465 0.005 . 1 . . . . . . . . 5345 1 248 . 1 1 24 24 VAL N N 15 123.200 0.005 . 1 . . . . . . . . 5345 1 249 . 1 1 24 24 VAL H H 1 8.886 0.005 . 1 . . . . . . . . 5345 1 250 . 1 1 24 24 VAL CA C 13 66.528 0.005 . 1 . . . . . . . . 5345 1 251 . 1 1 24 24 VAL HA H 1 3.625 0.005 . 1 . . . . . . . . 5345 1 252 . 1 1 24 24 VAL CB C 13 32.060 0.005 . 1 . . . . . . . . 5345 1 253 . 1 1 24 24 VAL HB H 1 2.256 0.005 . 1 . . . . . . . . 5345 1 254 . 1 1 24 24 VAL CG2 C 13 20.300 0.005 . 1 . . . . . . . . 5345 1 255 . 1 1 24 24 VAL HG21 H 1 0.923 0.005 . 2 . . . . . . . . 5345 1 256 . 1 1 24 24 VAL HG22 H 1 0.923 0.005 . 2 . . . . . . . . 5345 1 257 . 1 1 24 24 VAL HG23 H 1 0.923 0.005 . 2 . . . . . . . . 5345 1 258 . 1 1 24 24 VAL CG1 C 13 24.160 0.005 . 1 . . . . . . . . 5345 1 259 . 1 1 24 24 VAL HG11 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 260 . 1 1 24 24 VAL HG12 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 261 . 1 1 24 24 VAL HG13 H 1 1.170 0.005 . 2 . . . . . . . . 5345 1 262 . 1 1 24 24 VAL C C 13 177.161 0.005 . 1 . . . . . . . . 5345 1 263 . 1 1 25 25 ASN N N 15 114.300 0.005 . 1 . . . . . . . . 5345 1 264 . 1 1 25 25 ASN H H 1 7.796 0.005 . 1 . . . . . . . . 5345 1 265 . 1 1 25 25 ASN CA C 13 54.863 0.005 . 1 . . . . . . . . 5345 1 266 . 1 1 25 25 ASN HA H 1 4.620 0.005 . 1 . . . . . . . . 5345 1 267 . 1 1 25 25 ASN CB C 13 39.570 0.005 . 1 . . . . . . . . 5345 1 268 . 1 1 25 25 ASN HB3 H 1 2.587 0.005 . 2 . . . . . . . . 5345 1 269 . 1 1 25 25 ASN HB2 H 1 2.800 0.005 . 2 . . . . . . . . 5345 1 270 . 1 1 25 25 ASN ND2 N 15 118.873 0.005 . 1 . . . . . . . . 5345 1 271 . 1 1 25 25 ASN HD21 H 1 7.479 0.005 . 2 . . . . . . . . 5345 1 272 . 1 1 25 25 ASN HD22 H 1 7.941 0.005 . 2 . . . . . . . . 5345 1 273 . 1 1 25 25 ASN C C 13 173.549 0.005 . 1 . . . . . . . . 5345 1 274 . 1 1 26 26 GLN N N 15 116.903 0.005 . 1 . . . . . . . . 5345 1 275 . 1 1 26 26 GLN H H 1 7.879 0.005 . 1 . . . . . . . . 5345 1 276 . 1 1 26 26 GLN CA C 13 56.687 0.005 . 1 . . . . . . . . 5345 1 277 . 1 1 26 26 GLN HA H 1 3.960 0.005 . 1 . . . . . . . . 5345 1 278 . 1 1 26 26 GLN CB C 13 25.950 0.005 . 1 . . . . . . . . 5345 1 279 . 1 1 26 26 GLN HB3 H 1 2.230 0.005 . 1 . . . . . . . . 5345 1 280 . 1 1 26 26 GLN HB2 H 1 2.230 0.005 . 1 . . . . . . . . 5345 1 281 . 1 1 26 26 GLN CG C 13 34.100 0.005 . 1 . . . . . . . . 5345 1 282 . 1 1 26 26 GLN HG3 H 1 2.266 0.005 . 1 . . . . . . . . 5345 1 283 . 1 1 26 26 GLN HG2 H 1 2.266 0.005 . 1 . . . . . . . . 5345 1 284 . 1 1 26 26 GLN NE2 N 15 111.900 0.005 . 1 . . . . . . . . 5345 1 285 . 1 1 26 26 GLN HE21 H 1 6.675 0.005 . 2 . . . . . . . . 5345 1 286 . 1 1 26 26 GLN HE22 H 1 7.373 0.005 . 2 . . . . . . . . 5345 1 287 . 1 1 26 26 GLN C C 13 175.316 0.005 . 1 . . . . . . . . 5345 1 288 . 1 1 27 27 ALA N N 15 120.705 0.005 . 1 . . . . . . . . 5345 1 289 . 1 1 27 27 ALA H H 1 8.559 0.005 . 1 . . . . . . . . 5345 1 290 . 1 1 27 27 ALA CA C 13 52.234 0.005 . 1 . . . . . . . . 5345 1 291 . 1 1 27 27 ALA HA H 1 4.248 0.005 . 1 . . . . . . . . 5345 1 292 . 1 1 27 27 ALA CB C 13 20.150 0.005 . 1 . . . . . . . . 5345 1 293 . 1 1 27 27 ALA HB1 H 1 1.382 0.005 . 1 . . . . . . . . 5345 1 294 . 1 1 27 27 ALA HB2 H 1 1.382 0.005 . 1 . . . . . . . . 5345 1 295 . 1 1 27 27 ALA HB3 H 1 1.382 0.005 . 1 . . . . . . . . 5345 1 296 . 1 1 27 27 ALA C C 13 178.100 0.005 . 1 . . . . . . . . 5345 1 297 . 1 1 28 28 SER N N 15 113.687 0.005 . 1 . . . . . . . . 5345 1 298 . 1 1 28 28 SER H H 1 8.115 0.005 . 1 . . . . . . . . 5345 1 299 . 1 1 28 28 SER CA C 13 59.210 0.005 . 1 . . . . . . . . 5345 1 300 . 1 1 28 28 SER HA H 1 4.172 0.005 . 1 . . . . . . . . 5345 1 301 . 1 1 28 28 SER CB C 13 63.820 0.005 . 1 . . . . . . . . 5345 1 302 . 1 1 28 28 SER HB3 H 1 3.440 0.005 . 1 . . . . . . . . 5345 1 303 . 1 1 28 28 SER HB2 H 1 3.440 0.005 . 1 . . . . . . . . 5345 1 304 . 1 1 28 28 SER C C 13 174.834 0.005 . 1 . . . . . . . . 5345 1 305 . 1 1 29 29 HIS N N 15 113.800 0.005 . 1 . . . . . . . . 5345 1 306 . 1 1 29 29 HIS H H 1 8.206 0.005 . 1 . . . . . . . . 5345 1 307 . 1 1 29 29 HIS CA C 13 55.589 0.005 . 1 . . . . . . . . 5345 1 308 . 1 1 29 29 HIS HA H 1 5.010 0.005 . 1 . . . . . . . . 5345 1 309 . 1 1 29 29 HIS CB C 13 26.910 0.005 . 1 . . . . . . . . 5345 1 310 . 1 1 29 29 HIS HB3 H 1 2.635 0.005 . 2 . . . . . . . . 5345 1 311 . 1 1 29 29 HIS HB2 H 1 3.296 0.005 . 2 . . . . . . . . 5345 1 312 . 1 1 29 29 HIS HD2 H 1 7.350 0.005 . 1 . . . . . . . . 5345 1 313 . 1 1 29 29 HIS HE1 H 1 8.820 0.005 . 1 . . . . . . . . 5345 1 314 . 1 1 29 29 HIS C C 13 173.817 0.005 . 1 . . . . . . . . 5345 1 315 . 1 1 30 30 VAL N N 15 118.536 0.005 . 1 . . . . . . . . 5345 1 316 . 1 1 30 30 VAL H H 1 7.571 0.005 . 1 . . . . . . . . 5345 1 317 . 1 1 30 30 VAL CA C 13 60.527 0.005 . 1 . . . . . . . . 5345 1 318 . 1 1 30 30 VAL HA H 1 4.700 0.005 . 1 . . . . . . . . 5345 1 319 . 1 1 30 30 VAL CB C 13 33.560 0.005 . 1 . . . . . . . . 5345 1 320 . 1 1 30 30 VAL HB H 1 1.780 0.005 . 1 . . . . . . . . 5345 1 321 . 1 1 30 30 VAL CG2 C 13 21.700 0.005 . 1 . . . . . . . . 5345 1 322 . 1 1 30 30 VAL HG21 H 1 0.776 0.005 . 2 . . . . . . . . 5345 1 323 . 1 1 30 30 VAL HG22 H 1 0.776 0.005 . 2 . . . . . . . . 5345 1 324 . 1 1 30 30 VAL HG23 H 1 0.776 0.005 . 2 . . . . . . . . 5345 1 325 . 1 1 30 30 VAL CG1 C 13 21.800 0.005 . 1 . . . . . . . . 5345 1 326 . 1 1 30 30 VAL HG11 H 1 0.990 0.005 . 2 . . . . . . . . 5345 1 327 . 1 1 30 30 VAL HG12 H 1 0.990 0.005 . 2 . . . . . . . . 5345 1 328 . 1 1 30 30 VAL HG13 H 1 0.990 0.005 . 2 . . . . . . . . 5345 1 329 . 1 1 30 30 VAL C C 13 177.259 0.005 . 1 . . . . . . . . 5345 1 330 . 1 1 31 31 SER N N 15 126.310 0.005 . 1 . . . . . . . . 5345 1 331 . 1 1 31 31 SER H H 1 9.719 0.005 . 1 . . . . . . . . 5345 1 332 . 1 1 31 31 SER CA C 13 58.914 0.005 . 1 . . . . . . . . 5345 1 333 . 1 1 31 31 SER HA H 1 4.485 0.005 . 1 . . . . . . . . 5345 1 334 . 1 1 31 31 SER CB C 13 64.340 0.005 . 1 . . . . . . . . 5345 1 335 . 1 1 31 31 SER HB3 H 1 4.032 0.005 . 2 . . . . . . . . 5345 1 336 . 1 1 31 31 SER HB2 H 1 4.325 0.005 . 2 . . . . . . . . 5345 1 337 . 1 1 31 31 SER C C 13 174.565 0.005 . 1 . . . . . . . . 5345 1 338 . 1 1 32 32 ALA N N 15 126.200 0.005 . 1 . . . . . . . . 5345 1 339 . 1 1 32 32 ALA H H 1 8.955 0.005 . 1 . . . . . . . . 5345 1 340 . 1 1 32 32 ALA CA C 13 56.193 0.005 . 1 . . . . . . . . 5345 1 341 . 1 1 32 32 ALA HA H 1 4.086 0.005 . 1 . . . . . . . . 5345 1 342 . 1 1 32 32 ALA CB C 13 18.110 0.005 . 1 . . . . . . . . 5345 1 343 . 1 1 32 32 ALA HB1 H 1 1.487 0.005 . 1 . . . . . . . . 5345 1 344 . 1 1 32 32 ALA HB2 H 1 1.487 0.005 . 1 . . . . . . . . 5345 1 345 . 1 1 32 32 ALA HB3 H 1 1.487 0.005 . 1 . . . . . . . . 5345 1 346 . 1 1 32 32 ALA C C 13 180.666 0.005 . 1 . . . . . . . . 5345 1 347 . 1 1 33 33 LYS N N 15 116.500 0.005 . 1 . . . . . . . . 5345 1 348 . 1 1 33 33 LYS H H 1 8.424 0.005 . 1 . . . . . . . . 5345 1 349 . 1 1 33 33 LYS CA C 13 59.051 0.005 . 1 . . . . . . . . 5345 1 350 . 1 1 33 33 LYS HA H 1 4.105 0.005 . 1 . . . . . . . . 5345 1 351 . 1 1 33 33 LYS CB C 13 31.850 0.005 . 1 . . . . . . . . 5345 1 352 . 1 1 33 33 LYS HB3 H 1 1.796 0.005 . 2 . . . . . . . . 5345 1 353 . 1 1 33 33 LYS HB2 H 1 1.890 0.005 . 2 . . . . . . . . 5345 1 354 . 1 1 33 33 LYS CG C 13 24.700 0.005 . 1 . . . . . . . . 5345 1 355 . 1 1 33 33 LYS HG3 H 1 1.433 0.005 . 1 . . . . . . . . 5345 1 356 . 1 1 33 33 LYS HG2 H 1 1.433 0.005 . 1 . . . . . . . . 5345 1 357 . 1 1 33 33 LYS CD C 13 28.900 0.005 . 1 . . . . . . . . 5345 1 358 . 1 1 33 33 LYS HD3 H 1 1.661 0.005 . 1 . . . . . . . . 5345 1 359 . 1 1 33 33 LYS HD2 H 1 1.661 0.005 . 1 . . . . . . . . 5345 1 360 . 1 1 33 33 LYS HE3 H 1 2.969 0.005 . 1 . . . . . . . . 5345 1 361 . 1 1 33 33 LYS HE2 H 1 2.969 0.005 . 1 . . . . . . . . 5345 1 362 . 1 1 33 33 LYS C C 13 179.339 0.005 . 1 . . . . . . . . 5345 1 363 . 1 1 34 34 THR N N 15 120.040 0.005 . 1 . . . . . . . . 5345 1 364 . 1 1 34 34 THR H H 1 7.571 0.005 . 1 . . . . . . . . 5345 1 365 . 1 1 34 34 THR CA C 13 66.426 0.005 . 1 . . . . . . . . 5345 1 366 . 1 1 34 34 THR HA H 1 3.759 0.005 . 1 . . . . . . . . 5345 1 367 . 1 1 34 34 THR CB C 13 67.150 0.005 . 1 . . . . . . . . 5345 1 368 . 1 1 34 34 THR HB H 1 4.281 0.005 . 1 . . . . . . . . 5345 1 369 . 1 1 34 34 THR CG2 C 13 24.600 0.005 . 1 . . . . . . . . 5345 1 370 . 1 1 34 34 THR HG21 H 1 1.051 0.005 . 1 . . . . . . . . 5345 1 371 . 1 1 34 34 THR HG22 H 1 1.051 0.005 . 1 . . . . . . . . 5345 1 372 . 1 1 34 34 THR HG23 H 1 1.051 0.005 . 1 . . . . . . . . 5345 1 373 . 1 1 34 34 THR C C 13 175.493 0.005 . 1 . . . . . . . . 5345 1 374 . 1 1 35 35 ARG N N 15 123.130 0.005 . 1 . . . . . . . . 5345 1 375 . 1 1 35 35 ARG H H 1 8.937 0.005 . 1 . . . . . . . . 5345 1 376 . 1 1 35 35 ARG CA C 13 60.948 0.005 . 1 . . . . . . . . 5345 1 377 . 1 1 35 35 ARG HA H 1 3.650 0.005 . 1 . . . . . . . . 5345 1 378 . 1 1 35 35 ARG CB C 13 29.810 0.005 . 1 . . . . . . . . 5345 1 379 . 1 1 35 35 ARG HB3 H 1 1.863 0.005 . 1 . . . . . . . . 5345 1 380 . 1 1 35 35 ARG HB2 H 1 1.863 0.005 . 1 . . . . . . . . 5345 1 381 . 1 1 35 35 ARG CG C 13 27.800 0.005 . 1 . . . . . . . . 5345 1 382 . 1 1 35 35 ARG HG3 H 1 1.525 0.005 . 1 . . . . . . . . 5345 1 383 . 1 1 35 35 ARG HG2 H 1 1.525 0.005 . 1 . . . . . . . . 5345 1 384 . 1 1 35 35 ARG CD C 13 43.500 0.005 . 1 . . . . . . . . 5345 1 385 . 1 1 35 35 ARG HD3 H 1 3.240 0.005 . 1 . . . . . . . . 5345 1 386 . 1 1 35 35 ARG HD2 H 1 3.240 0.005 . 1 . . . . . . . . 5345 1 387 . 1 1 35 35 ARG NE N 15 88.600 0.005 . 1 . . . . . . . . 5345 1 388 . 1 1 35 35 ARG HE H 1 7.504 0.005 . 1 . . . . . . . . 5345 1 389 . 1 1 35 35 ARG C C 13 178.033 0.005 . 1 . . . . . . . . 5345 1 390 . 1 1 36 36 GLU N N 15 117.223 0.005 . 1 . . . . . . . . 5345 1 391 . 1 1 36 36 GLU H H 1 8.052 0.005 . 1 . . . . . . . . 5345 1 392 . 1 1 36 36 GLU CA C 13 59.827 0.005 . 1 . . . . . . . . 5345 1 393 . 1 1 36 36 GLU HA H 1 4.065 0.005 . 1 . . . . . . . . 5345 1 394 . 1 1 36 36 GLU CB C 13 29.750 0.005 . 1 . . . . . . . . 5345 1 395 . 1 1 36 36 GLU HB3 H 1 2.135 0.005 . 1 . . . . . . . . 5345 1 396 . 1 1 36 36 GLU HB2 H 1 2.135 0.005 . 1 . . . . . . . . 5345 1 397 . 1 1 36 36 GLU CG C 13 36.200 0.005 . 1 . . . . . . . . 5345 1 398 . 1 1 36 36 GLU HG3 H 1 2.240 0.005 . 2 . . . . . . . . 5345 1 399 . 1 1 36 36 GLU HG2 H 1 2.470 0.005 . 2 . . . . . . . . 5345 1 400 . 1 1 36 36 GLU C C 13 179.583 0.005 . 1 . . . . . . . . 5345 1 401 . 1 1 37 37 LYS N N 15 119.422 0.005 . 1 . . . . . . . . 5345 1 402 . 1 1 37 37 LYS H H 1 7.652 0.005 . 1 . . . . . . . . 5345 1 403 . 1 1 37 37 LYS CA C 13 59.691 0.005 . 1 . . . . . . . . 5345 1 404 . 1 1 37 37 LYS HA H 1 4.180 0.005 . 1 . . . . . . . . 5345 1 405 . 1 1 37 37 LYS CB C 13 32.920 0.005 . 1 . . . . . . . . 5345 1 406 . 1 1 37 37 LYS HB3 H 1 1.982 0.005 . 2 . . . . . . . . 5345 1 407 . 1 1 37 37 LYS HB2 H 1 2.080 0.005 . 2 . . . . . . . . 5345 1 408 . 1 1 37 37 LYS CG C 13 24.800 0.005 . 1 . . . . . . . . 5345 1 409 . 1 1 37 37 LYS HG3 H 1 1.580 0.005 . 2 . . . . . . . . 5345 1 410 . 1 1 37 37 LYS HG2 H 1 1.670 0.005 . 2 . . . . . . . . 5345 1 411 . 1 1 37 37 LYS CD C 13 29.400 0.005 . 1 . . . . . . . . 5345 1 412 . 1 1 37 37 LYS HD3 H 1 1.792 0.005 . 1 . . . . . . . . 5345 1 413 . 1 1 37 37 LYS HD2 H 1 1.792 0.005 . 1 . . . . . . . . 5345 1 414 . 1 1 37 37 LYS CE C 13 42.050 0.005 . 1 . . . . . . . . 5345 1 415 . 1 1 37 37 LYS HE3 H 1 2.961 0.005 . 1 . . . . . . . . 5345 1 416 . 1 1 37 37 LYS HE2 H 1 2.961 0.005 . 1 . . . . . . . . 5345 1 417 . 1 1 37 37 LYS C C 13 179.941 0.005 . 1 . . . . . . . . 5345 1 418 . 1 1 38 38 VAL N N 15 120.450 0.005 . 1 . . . . . . . . 5345 1 419 . 1 1 38 38 VAL H H 1 8.325 0.005 . 1 . . . . . . . . 5345 1 420 . 1 1 38 38 VAL CA C 13 67.156 0.005 . 1 . . . . . . . . 5345 1 421 . 1 1 38 38 VAL HA H 1 3.484 0.005 . 1 . . . . . . . . 5345 1 422 . 1 1 38 38 VAL CB C 13 31.520 0.005 . 1 . . . . . . . . 5345 1 423 . 1 1 38 38 VAL HB H 1 2.175 0.005 . 1 . . . . . . . . 5345 1 424 . 1 1 38 38 VAL CG2 C 13 23.400 0.005 . 1 . . . . . . . . 5345 1 425 . 1 1 38 38 VAL HG21 H 1 0.920 0.005 . 2 . . . . . . . . 5345 1 426 . 1 1 38 38 VAL HG22 H 1 0.920 0.005 . 2 . . . . . . . . 5345 1 427 . 1 1 38 38 VAL HG23 H 1 0.920 0.005 . 2 . . . . . . . . 5345 1 428 . 1 1 38 38 VAL CG1 C 13 24.400 0.005 . 1 . . . . . . . . 5345 1 429 . 1 1 38 38 VAL HG11 H 1 0.895 0.005 . 2 . . . . . . . . 5345 1 430 . 1 1 38 38 VAL HG12 H 1 0.895 0.005 . 2 . . . . . . . . 5345 1 431 . 1 1 38 38 VAL HG13 H 1 0.895 0.005 . 2 . . . . . . . . 5345 1 432 . 1 1 38 38 VAL C C 13 177.909 0.005 . 1 . . . . . . . . 5345 1 433 . 1 1 39 39 GLU N N 15 120.848 0.005 . 1 . . . . . . . . 5345 1 434 . 1 1 39 39 GLU H H 1 9.080 0.005 . 1 . . . . . . . . 5345 1 435 . 1 1 39 39 GLU CA C 13 60.789 0.005 . 1 . . . . . . . . 5345 1 436 . 1 1 39 39 GLU HA H 1 4.065 0.005 . 1 . . . . . . . . 5345 1 437 . 1 1 39 39 GLU CB C 13 29.550 0.005 . 1 . . . . . . . . 5345 1 438 . 1 1 39 39 GLU HB3 H 1 2.140 0.005 . 1 . . . . . . . . 5345 1 439 . 1 1 39 39 GLU HB2 H 1 2.140 0.005 . 1 . . . . . . . . 5345 1 440 . 1 1 39 39 GLU CG C 13 37.600 0.005 . 1 . . . . . . . . 5345 1 441 . 1 1 39 39 GLU HG3 H 1 2.090 0.005 . 2 . . . . . . . . 5345 1 442 . 1 1 39 39 GLU HG2 H 1 2.510 0.005 . 2 . . . . . . . . 5345 1 443 . 1 1 39 39 GLU C C 13 180.245 0.005 . 1 . . . . . . . . 5345 1 444 . 1 1 40 40 ALA N N 15 122.222 0.005 . 1 . . . . . . . . 5345 1 445 . 1 1 40 40 ALA H H 1 8.066 0.005 . 1 . . . . . . . . 5345 1 446 . 1 1 40 40 ALA CA C 13 55.432 0.005 . 1 . . . . . . . . 5345 1 447 . 1 1 40 40 ALA HA H 1 4.253 0.005 . 1 . . . . . . . . 5345 1 448 . 1 1 40 40 ALA CB C 13 17.900 0.005 . 1 . . . . . . . . 5345 1 449 . 1 1 40 40 ALA HB1 H 1 1.580 0.005 . 1 . . . . . . . . 5345 1 450 . 1 1 40 40 ALA HB2 H 1 1.580 0.005 . 1 . . . . . . . . 5345 1 451 . 1 1 40 40 ALA HB3 H 1 1.580 0.005 . 1 . . . . . . . . 5345 1 452 . 1 1 40 40 ALA C C 13 180.108 0.005 . 1 . . . . . . . . 5345 1 453 . 1 1 41 41 ALA N N 15 121.641 0.005 . 1 . . . . . . . . 5345 1 454 . 1 1 41 41 ALA H H 1 7.642 0.005 . 1 . . . . . . . . 5345 1 455 . 1 1 41 41 ALA CA C 13 55.325 0.005 . 1 . . . . . . . . 5345 1 456 . 1 1 41 41 ALA HA H 1 3.963 0.005 . 1 . . . . . . . . 5345 1 457 . 1 1 41 41 ALA CB C 13 20.440 0.005 . 1 . . . . . . . . 5345 1 458 . 1 1 41 41 ALA HB1 H 1 1.610 0.005 . 1 . . . . . . . . 5345 1 459 . 1 1 41 41 ALA HB2 H 1 1.610 0.005 . 1 . . . . . . . . 5345 1 460 . 1 1 41 41 ALA HB3 H 1 1.610 0.005 . 1 . . . . . . . . 5345 1 461 . 1 1 41 41 ALA C C 13 179.173 0.005 . 1 . . . . . . . . 5345 1 462 . 1 1 42 42 MET N N 15 115.710 0.005 . 1 . . . . . . . . 5345 1 463 . 1 1 42 42 MET H H 1 8.655 0.005 . 1 . . . . . . . . 5345 1 464 . 1 1 42 42 MET CA C 13 60.746 0.005 . 1 . . . . . . . . 5345 1 465 . 1 1 42 42 MET HA H 1 3.710 0.005 . 1 . . . . . . . . 5345 1 466 . 1 1 42 42 MET CB C 13 33.880 0.005 . 1 . . . . . . . . 5345 1 467 . 1 1 42 42 MET HB3 H 1 0.000 0.005 . 2 . . . . . . . . 5345 1 468 . 1 1 42 42 MET HB2 H 1 2.305 0.005 . 2 . . . . . . . . 5345 1 469 . 1 1 42 42 MET CG C 13 32.010 0.005 . 1 . . . . . . . . 5345 1 470 . 1 1 42 42 MET HG3 H 1 2.950 0.005 . 1 . . . . . . . . 5345 1 471 . 1 1 42 42 MET HG2 H 1 2.950 0.005 . 1 . . . . . . . . 5345 1 472 . 1 1 42 42 MET CE C 13 16.200 0.005 . 1 . . . . . . . . 5345 1 473 . 1 1 42 42 MET HE1 H 1 2.083 0.005 . 1 . . . . . . . . 5345 1 474 . 1 1 42 42 MET HE2 H 1 2.083 0.005 . 1 . . . . . . . . 5345 1 475 . 1 1 42 42 MET HE3 H 1 2.083 0.005 . 1 . . . . . . . . 5345 1 476 . 1 1 42 42 MET C C 13 178.142 0.005 . 1 . . . . . . . . 5345 1 477 . 1 1 43 43 ALA N N 15 120.291 0.005 . 1 . . . . . . . . 5345 1 478 . 1 1 43 43 ALA H H 1 7.675 0.005 . 1 . . . . . . . . 5345 1 479 . 1 1 43 43 ALA CA C 13 54.870 0.005 . 1 . . . . . . . . 5345 1 480 . 1 1 43 43 ALA HA H 1 4.240 0.005 . 1 . . . . . . . . 5345 1 481 . 1 1 43 43 ALA CB C 13 18.330 0.005 . 1 . . . . . . . . 5345 1 482 . 1 1 43 43 ALA HB1 H 1 1.530 0.005 . 1 . . . . . . . . 5345 1 483 . 1 1 43 43 ALA HB2 H 1 1.530 0.005 . 1 . . . . . . . . 5345 1 484 . 1 1 43 43 ALA HB3 H 1 1.530 0.005 . 1 . . . . . . . . 5345 1 485 . 1 1 43 43 ALA C C 13 180.831 0.005 . 1 . . . . . . . . 5345 1 486 . 1 1 44 44 GLU N N 15 119.696 0.005 . 1 . . . . . . . . 5345 1 487 . 1 1 44 44 GLU H H 1 8.157 0.005 . 1 . . . . . . . . 5345 1 488 . 1 1 44 44 GLU CA C 13 59.244 0.005 . 1 . . . . . . . . 5345 1 489 . 1 1 44 44 GLU HA H 1 3.963 0.005 . 1 . . . . . . . . 5345 1 490 . 1 1 44 44 GLU CB C 13 29.700 0.005 . 1 . . . . . . . . 5345 1 491 . 1 1 44 44 GLU HB3 H 1 1.850 0.005 . 2 . . . . . . . . 5345 1 492 . 1 1 44 44 GLU HB2 H 1 2.065 0.005 . 2 . . . . . . . . 5345 1 493 . 1 1 44 44 GLU CG C 13 35.800 0.005 . 1 . . . . . . . . 5345 1 494 . 1 1 44 44 GLU HG3 H 1 2.330 0.005 . 1 . . . . . . . . 5345 1 495 . 1 1 44 44 GLU HG2 H 1 2.330 0.005 . 1 . . . . . . . . 5345 1 496 . 1 1 44 44 GLU C C 13 178.490 0.005 . 1 . . . . . . . . 5345 1 497 . 1 1 45 45 LEU N N 15 114.685 0.005 . 1 . . . . . . . . 5345 1 498 . 1 1 45 45 LEU H H 1 7.660 0.005 . 1 . . . . . . . . 5345 1 499 . 1 1 45 45 LEU CA C 13 54.642 0.005 . 1 . . . . . . . . 5345 1 500 . 1 1 45 45 LEU HA H 1 4.172 0.005 . 1 . . . . . . . . 5345 1 501 . 1 1 45 45 LEU CB C 13 42.430 0.005 . 1 . . . . . . . . 5345 1 502 . 1 1 45 45 LEU HB3 H 1 1.400 0.005 . 2 . . . . . . . . 5345 1 503 . 1 1 45 45 LEU HB2 H 1 1.550 0.005 . 2 . . . . . . . . 5345 1 504 . 1 1 45 45 LEU CG C 13 26.700 0.005 . 1 . . . . . . . . 5345 1 505 . 1 1 45 45 LEU HG H 1 1.310 0.005 . 1 . . . . . . . . 5345 1 506 . 1 1 45 45 LEU CD1 C 13 21.900 0.005 . 1 . . . . . . . . 5345 1 507 . 1 1 45 45 LEU HD11 H 1 0.550 0.005 . 2 . . . . . . . . 5345 1 508 . 1 1 45 45 LEU HD12 H 1 0.550 0.005 . 2 . . . . . . . . 5345 1 509 . 1 1 45 45 LEU HD13 H 1 0.550 0.005 . 2 . . . . . . . . 5345 1 510 . 1 1 45 45 LEU CD2 C 13 25.700 0.005 . 1 . . . . . . . . 5345 1 511 . 1 1 45 45 LEU HD21 H 1 0.400 0.005 . 2 . . . . . . . . 5345 1 512 . 1 1 45 45 LEU HD22 H 1 0.400 0.005 . 2 . . . . . . . . 5345 1 513 . 1 1 45 45 LEU HD23 H 1 0.400 0.005 . 2 . . . . . . . . 5345 1 514 . 1 1 45 45 LEU C C 13 176.209 0.005 . 1 . . . . . . . . 5345 1 515 . 1 1 46 46 ASN N N 15 117.200 0.005 . 1 . . . . . . . . 5345 1 516 . 1 1 46 46 ASN H H 1 7.668 0.005 . 1 . . . . . . . . 5345 1 517 . 1 1 46 46 ASN CA C 13 53.996 0.005 . 1 . . . . . . . . 5345 1 518 . 1 1 46 46 ASN HA H 1 4.251 0.005 . 1 . . . . . . . . 5345 1 519 . 1 1 46 46 ASN CB C 13 37.210 0.005 . 1 . . . . . . . . 5345 1 520 . 1 1 46 46 ASN HB3 H 1 2.630 0.005 . 2 . . . . . . . . 5345 1 521 . 1 1 46 46 ASN HB2 H 1 3.127 0.005 . 2 . . . . . . . . 5345 1 522 . 1 1 46 46 ASN ND2 N 15 111.300 0.005 . 1 . . . . . . . . 5345 1 523 . 1 1 46 46 ASN HD21 H 1 7.302 0.005 . 2 . . . . . . . . 5345 1 524 . 1 1 46 46 ASN HD22 H 1 6.615 0.005 . 2 . . . . . . . . 5345 1 525 . 1 1 46 46 ASN C C 13 174.245 0.005 . 1 . . . . . . . . 5345 1 526 . 1 1 47 47 TYR N N 15 116.433 0.005 . 1 . . . . . . . . 5345 1 527 . 1 1 47 47 TYR H H 1 7.991 0.005 . 1 . . . . . . . . 5345 1 528 . 1 1 47 47 TYR CA C 13 58.507 0.005 . 1 . . . . . . . . 5345 1 529 . 1 1 47 47 TYR HA H 1 4.180 0.005 . 1 . . . . . . . . 5345 1 530 . 1 1 47 47 TYR CB C 13 39.650 0.005 . 1 . . . . . . . . 5345 1 531 . 1 1 47 47 TYR HB3 H 1 2.420 0.005 . 2 . . . . . . . . 5345 1 532 . 1 1 47 47 TYR HB2 H 1 2.595 0.005 . 2 . . . . . . . . 5345 1 533 . 1 1 47 47 TYR HD1 H 1 6.720 0.005 . 1 . . . . . . . . 5345 1 534 . 1 1 47 47 TYR HE1 H 1 6.720 0.005 . 3 . . . . . . . . 5345 1 535 . 1 1 47 47 TYR HH H 1 9.525 0.005 . 1 . . . . . . . . 5345 1 536 . 1 1 47 47 TYR HD2 H 1 6.720 0.005 . 1 . . . . . . . . 5345 1 537 . 1 1 47 47 TYR C C 13 174.526 0.005 . 1 . . . . . . . . 5345 1 538 . 1 1 48 48 ILE N N 15 130.420 0.005 . 1 . . . . . . . . 5345 1 539 . 1 1 48 48 ILE H H 1 7.493 0.005 . 1 . . . . . . . . 5345 1 540 . 1 1 48 48 ILE CA C 13 57.956 0.005 . 1 . . . . . . . . 5345 1 541 . 1 1 48 48 ILE HA H 1 3.950 0.005 . 1 . . . . . . . . 5345 1 542 . 1 1 48 48 ILE CB C 13 41.100 0.005 . 1 . . . . . . . . 5345 1 543 . 1 1 48 48 ILE HB H 1 1.510 0.005 . 1 . . . . . . . . 5345 1 544 . 1 1 48 48 ILE CG1 C 13 26.800 0.005 . 2 . . . . . . . . 5345 1 545 . 1 1 48 48 ILE HG13 H 1 0.923 0.005 . 1 . . . . . . . . 5345 1 546 . 1 1 48 48 ILE HG12 H 1 1.350 0.005 . 1 . . . . . . . . 5345 1 547 . 1 1 48 48 ILE CD1 C 13 12.700 0.005 . 1 . . . . . . . . 5345 1 548 . 1 1 48 48 ILE HD11 H 1 0.750 0.005 . 1 . . . . . . . . 5345 1 549 . 1 1 48 48 ILE HD12 H 1 0.750 0.005 . 1 . . . . . . . . 5345 1 550 . 1 1 48 48 ILE HD13 H 1 0.750 0.005 . 1 . . . . . . . . 5345 1 551 . 1 1 48 48 ILE CG2 C 13 16.600 0.005 . 1 . . . . . . . . 5345 1 552 . 1 1 48 48 ILE HG21 H 1 0.743 0.005 . 1 . . . . . . . . 5345 1 553 . 1 1 48 48 ILE HG22 H 1 0.743 0.005 . 1 . . . . . . . . 5345 1 554 . 1 1 48 48 ILE HG23 H 1 0.743 0.005 . 1 . . . . . . . . 5345 1 555 . 1 1 48 48 ILE C C 13 174.526 0.005 . 1 . . . . . . . . 5345 1 556 . 1 1 49 49 PRO CA C 13 62.850 0.005 . 1 . . . . . . . . 5345 1 557 . 1 1 49 49 PRO HA H 1 4.080 0.005 . 1 . . . . . . . . 5345 1 558 . 1 1 49 49 PRO HB3 H 1 1.447 0.005 . 2 . . . . . . . . 5345 1 559 . 1 1 49 49 PRO HB2 H 1 2.082 0.005 . 2 . . . . . . . . 5345 1 560 . 1 1 49 49 PRO HG3 H 1 1.758 0.005 . 2 . . . . . . . . 5345 1 561 . 1 1 49 49 PRO HG2 H 1 1.880 0.005 . 2 . . . . . . . . 5345 1 562 . 1 1 49 49 PRO HD3 H 1 3.010 0.005 . 2 . . . . . . . . 5345 1 563 . 1 1 49 49 PRO HD2 H 1 3.350 0.005 . 2 . . . . . . . . 5345 1 564 . 1 1 49 49 PRO C C 13 176.508 0.005 . 1 . . . . . . . . 5345 1 565 . 1 1 50 50 ASN N N 15 123.950 0.005 . 1 . . . . . . . . 5345 1 566 . 1 1 50 50 ASN H H 1 9.354 0.005 . 1 . . . . . . . . 5345 1 567 . 1 1 50 50 ASN CA C 13 53.972 0.005 . 1 . . . . . . . . 5345 1 568 . 1 1 50 50 ASN HA H 1 4.370 0.005 . 1 . . . . . . . . 5345 1 569 . 1 1 50 50 ASN CB C 13 38.941 0.005 . 1 . . . . . . . . 5345 1 570 . 1 1 50 50 ASN HB3 H 1 2.700 0.005 . 2 . . . . . . . . 5345 1 571 . 1 1 50 50 ASN HB2 H 1 2.990 0.005 . 2 . . . . . . . . 5345 1 572 . 1 1 50 50 ASN ND2 N 15 113.506 0.005 . 1 . . . . . . . . 5345 1 573 . 1 1 50 50 ASN HD21 H 1 6.768 0.005 . 2 . . . . . . . . 5345 1 574 . 1 1 50 50 ASN HD22 H 1 7.934 0.005 . 2 . . . . . . . . 5345 1 575 . 1 1 50 50 ASN C C 13 175.987 0.005 . 1 . . . . . . . . 5345 1 576 . 1 1 51 51 ARG N N 15 128.586 0.005 . 1 . . . . . . . . 5345 1 577 . 1 1 51 51 ARG H H 1 8.395 0.005 . 1 . . . . . . . . 5345 1 578 . 1 1 51 51 ARG CA C 13 58.639 0.005 . 1 . . . . . . . . 5345 1 579 . 1 1 51 51 ARG HA H 1 4.385 0.005 . 1 . . . . . . . . 5345 1 580 . 1 1 51 51 ARG CB C 13 29.570 0.005 . 1 . . . . . . . . 5345 1 581 . 1 1 51 51 ARG HB3 H 1 1.850 0.005 . 1 . . . . . . . . 5345 1 582 . 1 1 51 51 ARG HB2 H 1 1.850 0.005 . 1 . . . . . . . . 5345 1 583 . 1 1 51 51 ARG CG C 13 27.000 0.005 . 1 . . . . . . . . 5345 1 584 . 1 1 51 51 ARG HG3 H 1 1.711 0.005 . 1 . . . . . . . . 5345 1 585 . 1 1 51 51 ARG HG2 H 1 1.711 0.005 . 1 . . . . . . . . 5345 1 586 . 1 1 51 51 ARG CD C 13 43.100 0.005 . 1 . . . . . . . . 5345 1 587 . 1 1 51 51 ARG HD3 H 1 3.174 0.005 . 1 . . . . . . . . 5345 1 588 . 1 1 51 51 ARG HD2 H 1 3.174 0.005 . 1 . . . . . . . . 5345 1 589 . 1 1 51 51 ARG NE N 15 88.200 0.005 . 1 . . . . . . . . 5345 1 590 . 1 1 51 51 ARG HE H 1 7.050 0.005 . 1 . . . . . . . . 5345 1 591 . 1 1 51 51 ARG C C 13 179.707 0.005 . 1 . . . . . . . . 5345 1 592 . 1 1 52 52 CYS N N 15 117.554 0.005 . 1 . . . . . . . . 5345 1 593 . 1 1 52 52 CYS H H 1 8.253 0.005 . 1 . . . . . . . . 5345 1 594 . 1 1 52 52 CYS CA C 13 55.190 0.005 . 1 . . . . . . . . 5345 1 595 . 1 1 52 52 CYS HA H 1 4.732 0.005 . 1 . . . . . . . . 5345 1 596 . 1 1 52 52 CYS CB C 13 31.654 0.005 . 1 . . . . . . . . 5345 1 597 . 1 1 52 52 CYS HB3 H 1 2.670 0.005 . 2 . . . . . . . . 5345 1 598 . 1 1 52 52 CYS HB2 H 1 3.020 0.005 . 2 . . . . . . . . 5345 1 599 . 1 1 52 52 CYS C C 13 176.760 0.005 . 1 . . . . . . . . 5345 1 600 . 1 1 53 53 ALA N N 15 124.942 0.005 . 1 . . . . . . . . 5345 1 601 . 1 1 53 53 ALA H H 1 7.935 0.005 . 1 . . . . . . . . 5345 1 602 . 1 1 53 53 ALA CA C 13 55.584 0.005 . 1 . . . . . . . . 5345 1 603 . 1 1 53 53 ALA HA H 1 3.925 0.005 . 1 . . . . . . . . 5345 1 604 . 1 1 53 53 ALA CB C 13 18.660 0.005 . 1 . . . . . . . . 5345 1 605 . 1 1 53 53 ALA HB1 H 1 1.767 0.005 . 1 . . . . . . . . 5345 1 606 . 1 1 53 53 ALA HB2 H 1 1.767 0.005 . 1 . . . . . . . . 5345 1 607 . 1 1 53 53 ALA HB3 H 1 1.767 0.005 . 1 . . . . . . . . 5345 1 608 . 1 1 53 53 ALA C C 13 180.337 0.005 . 1 . . . . . . . . 5345 1 609 . 1 1 54 54 GLN N N 15 113.506 0.005 . 1 . . . . . . . . 5345 1 610 . 1 1 54 54 GLN H H 1 7.623 0.005 . 1 . . . . . . . . 5345 1 611 . 1 1 54 54 GLN CA C 13 59.681 0.005 . 1 . . . . . . . . 5345 1 612 . 1 1 54 54 GLN HA H 1 3.960 0.005 . 1 . . . . . . . . 5345 1 613 . 1 1 54 54 GLN CB C 13 29.870 0.005 . 1 . . . . . . . . 5345 1 614 . 1 1 54 54 GLN HB3 H 1 2.052 0.005 . 2 . . . . . . . . 5345 1 615 . 1 1 54 54 GLN HB2 H 1 1.803 0.005 . 2 . . . . . . . . 5345 1 616 . 1 1 54 54 GLN CG C 13 34.000 0.005 . 1 . . . . . . . . 5345 1 617 . 1 1 54 54 GLN HG3 H 1 2.390 0.005 . 2 . . . . . . . . 5345 1 618 . 1 1 54 54 GLN HG2 H 1 2.630 0.005 . 2 . . . . . . . . 5345 1 619 . 1 1 54 54 GLN NE2 N 15 113.884 0.005 . 1 . . . . . . . . 5345 1 620 . 1 1 54 54 GLN HE21 H 1 6.548 0.005 . 2 . . . . . . . . 5345 1 621 . 1 1 54 54 GLN HE22 H 1 8.253 0.005 . 2 . . . . . . . . 5345 1 622 . 1 1 54 54 GLN C C 13 178.361 0.005 . 1 . . . . . . . . 5345 1 623 . 1 1 55 55 GLN N N 15 118.103 0.005 . 1 . . . . . . . . 5345 1 624 . 1 1 55 55 GLN H H 1 8.180 0.005 . 1 . . . . . . . . 5345 1 625 . 1 1 55 55 GLN CA C 13 58.799 0.005 . 1 . . . . . . . . 5345 1 626 . 1 1 55 55 GLN HA H 1 3.955 0.005 . 1 . . . . . . . . 5345 1 627 . 1 1 55 55 GLN CB C 13 29.740 0.005 . 1 . . . . . . . . 5345 1 628 . 1 1 55 55 GLN HB3 H 1 1.917 0.005 . 2 . . . . . . . . 5345 1 629 . 1 1 55 55 GLN HB2 H 1 2.190 0.005 . 2 . . . . . . . . 5345 1 630 . 1 1 55 55 GLN CG C 13 34.600 0.005 . 1 . . . . . . . . 5345 1 631 . 1 1 55 55 GLN HG3 H 1 2.246 0.005 . 2 . . . . . . . . 5345 1 632 . 1 1 55 55 GLN HG2 H 1 2.450 0.005 . 2 . . . . . . . . 5345 1 633 . 1 1 55 55 GLN NE2 N 15 112.300 0.005 . 1 . . . . . . . . 5345 1 634 . 1 1 55 55 GLN HE21 H 1 6.668 0.005 . 2 . . . . . . . . 5345 1 635 . 1 1 55 55 GLN HE22 H 1 7.304 0.005 . 2 . . . . . . . . 5345 1 636 . 1 1 55 55 GLN C C 13 179.408 0.005 . 1 . . . . . . . . 5345 1 637 . 1 1 56 56 LEU N N 15 120.731 0.005 . 1 . . . . . . . . 5345 1 638 . 1 1 56 56 LEU H H 1 8.162 0.005 . 1 . . . . . . . . 5345 1 639 . 1 1 56 56 LEU CA C 13 57.686 0.005 . 1 . . . . . . . . 5345 1 640 . 1 1 56 56 LEU HA H 1 3.900 0.005 . 1 . . . . . . . . 5345 1 641 . 1 1 56 56 LEU CB C 13 42.666 0.005 . 1 . . . . . . . . 5345 1 642 . 1 1 56 56 LEU HB3 H 1 1.090 0.005 . 2 . . . . . . . . 5345 1 643 . 1 1 56 56 LEU HB2 H 1 1.380 0.005 . 2 . . . . . . . . 5345 1 644 . 1 1 56 56 LEU CG C 13 26.300 0.005 . 1 . . . . . . . . 5345 1 645 . 1 1 56 56 LEU HG H 1 1.190 0.005 . 1 . . . . . . . . 5345 1 646 . 1 1 56 56 LEU CD1 C 13 23.900 0.005 . 1 . . . . . . . . 5345 1 647 . 1 1 56 56 LEU HD11 H 1 0.590 0.005 . 2 . . . . . . . . 5345 1 648 . 1 1 56 56 LEU HD12 H 1 0.590 0.005 . 2 . . . . . . . . 5345 1 649 . 1 1 56 56 LEU HD13 H 1 0.590 0.005 . 2 . . . . . . . . 5345 1 650 . 1 1 56 56 LEU CD2 C 13 24.160 0.005 . 1 . . . . . . . . 5345 1 651 . 1 1 56 56 LEU HD21 H 1 0.050 0.005 . 2 . . . . . . . . 5345 1 652 . 1 1 56 56 LEU HD22 H 1 0.050 0.005 . 2 . . . . . . . . 5345 1 653 . 1 1 56 56 LEU HD23 H 1 0.050 0.005 . 2 . . . . . . . . 5345 1 654 . 1 1 56 56 LEU C C 13 177.776 0.005 . 1 . . . . . . . . 5345 1 655 . 1 1 57 57 ALA N N 15 116.746 0.005 . 1 . . . . . . . . 5345 1 656 . 1 1 57 57 ALA H H 1 6.583 0.005 . 1 . . . . . . . . 5345 1 657 . 1 1 57 57 ALA CA C 13 53.214 0.005 . 1 . . . . . . . . 5345 1 658 . 1 1 57 57 ALA HA H 1 4.178 0.005 . 1 . . . . . . . . 5345 1 659 . 1 1 57 57 ALA CB C 13 21.450 0.005 . 1 . . . . . . . . 5345 1 660 . 1 1 57 57 ALA HB1 H 1 1.387 0.005 . 1 . . . . . . . . 5345 1 661 . 1 1 57 57 ALA HB2 H 1 1.387 0.005 . 1 . . . . . . . . 5345 1 662 . 1 1 57 57 ALA HB3 H 1 1.387 0.005 . 1 . . . . . . . . 5345 1 663 . 1 1 57 57 ALA C C 13 178.383 0.005 . 1 . . . . . . . . 5345 1 664 . 1 1 58 58 GLY N N 15 102.875 0.005 . 1 . . . . . . . . 5345 1 665 . 1 1 58 58 GLY H H 1 7.270 0.005 . 1 . . . . . . . . 5345 1 666 . 1 1 58 58 GLY CA C 13 45.389 0.005 . 1 . . . . . . . . 5345 1 667 . 1 1 58 58 GLY HA3 H 1 3.840 0.005 . 2 . . . . . . . . 5345 1 668 . 1 1 58 58 GLY HA2 H 1 4.100 0.005 . 2 . . . . . . . . 5345 1 669 . 1 1 58 58 GLY C C 13 174.579 0.005 . 1 . . . . . . . . 5345 1 670 . 1 1 59 59 LYS N N 15 120.906 0.005 . 1 . . . . . . . . 5345 1 671 . 1 1 59 59 LYS H H 1 8.225 0.005 . 1 . . . . . . . . 5345 1 672 . 1 1 59 59 LYS CA C 13 56.507 0.005 . 1 . . . . . . . . 5345 1 673 . 1 1 59 59 LYS HA H 1 4.290 0.005 . 1 . . . . . . . . 5345 1 674 . 1 1 59 59 LYS CB C 13 33.000 0.005 . 1 . . . . . . . . 5345 1 675 . 1 1 59 59 LYS HB3 H 1 1.647 0.005 . 2 . . . . . . . . 5345 1 676 . 1 1 59 59 LYS HB2 H 1 1.768 0.005 . 2 . . . . . . . . 5345 1 677 . 1 1 59 59 LYS CG C 13 24.500 0.005 . 1 . . . . . . . . 5345 1 678 . 1 1 59 59 LYS HG3 H 1 1.360 0.005 . 1 . . . . . . . . 5345 1 679 . 1 1 59 59 LYS HG2 H 1 1.360 0.005 . 1 . . . . . . . . 5345 1 680 . 1 1 59 59 LYS CD C 13 29.100 0.005 . 1 . . . . . . . . 5345 1 681 . 1 1 59 59 LYS HD3 H 1 1.630 0.005 . 1 . . . . . . . . 5345 1 682 . 1 1 59 59 LYS HD2 H 1 1.630 0.005 . 1 . . . . . . . . 5345 1 683 . 1 1 59 59 LYS CE C 13 42.100 0.005 . 1 . . . . . . . . 5345 1 684 . 1 1 59 59 LYS HE3 H 1 2.910 0.005 . 2 . . . . . . . . 5345 1 685 . 1 1 59 59 LYS HE2 H 1 2.990 0.005 . 2 . . . . . . . . 5345 1 686 . 1 1 59 59 LYS C C 13 176.798 0.005 . 1 . . . . . . . . 5345 1 687 . 1 1 60 60 GLN N N 15 122.497 0.005 . 1 . . . . . . . . 5345 1 688 . 1 1 60 60 GLN H H 1 8.393 0.005 . 1 . . . . . . . . 5345 1 689 . 1 1 60 60 GLN CA C 13 55.934 0.005 . 1 . . . . . . . . 5345 1 690 . 1 1 60 60 GLN HA H 1 4.330 0.005 . 1 . . . . . . . . 5345 1 691 . 1 1 60 60 GLN CB C 13 29.500 0.005 . 1 . . . . . . . . 5345 1 692 . 1 1 60 60 GLN HB3 H 1 1.910 0.005 . 2 . . . . . . . . 5345 1 693 . 1 1 60 60 GLN HB2 H 1 2.100 0.005 . 2 . . . . . . . . 5345 1 694 . 1 1 60 60 GLN CG C 13 33.700 0.005 . 1 . . . . . . . . 5345 1 695 . 1 1 60 60 GLN HG3 H 1 2.340 0.005 . 1 . . . . . . . . 5345 1 696 . 1 1 60 60 GLN HG2 H 1 2.340 0.005 . 1 . . . . . . . . 5345 1 697 . 1 1 60 60 GLN NE2 N 15 112.400 0.005 . 1 . . . . . . . . 5345 1 698 . 1 1 60 60 GLN HE21 H 1 6.730 0.005 . 2 . . . . . . . . 5345 1 699 . 1 1 60 60 GLN HE22 H 1 7.450 0.005 . 2 . . . . . . . . 5345 1 700 . 1 1 61 61 SER N N 15 117.756 0.005 . 1 . . . . . . . . 5345 1 701 . 1 1 61 61 SER H H 1 8.237 0.005 . 1 . . . . . . . . 5345 1 702 . 1 1 61 61 SER CA C 13 55.920 0.005 . 1 . . . . . . . . 5345 1 703 . 1 1 61 61 SER HA H 1 4.430 0.005 . 1 . . . . . . . . 5345 1 704 . 1 1 61 61 SER CB C 13 63.800 0.005 . 1 . . . . . . . . 5345 1 705 . 1 1 61 61 SER HB3 H 1 3.760 0.005 . 1 . . . . . . . . 5345 1 706 . 1 1 61 61 SER HB2 H 1 3.760 0.005 . 1 . . . . . . . . 5345 1 707 . 1 1 62 62 LEU N N 15 130.236 0.005 . 1 . . . . . . . . 5345 1 708 . 1 1 62 62 LEU H H 1 7.783 0.005 . 1 . . . . . . . . 5345 1 709 . 1 1 62 62 LEU CA C 13 56.700 0.005 . 1 . . . . . . . . 5345 1 710 . 1 1 62 62 LEU HA H 1 4.160 0.005 . 1 . . . . . . . . 5345 1 711 . 1 1 62 62 LEU CB C 13 43.100 0.005 . 1 . . . . . . . . 5345 1 712 . 1 1 62 62 LEU HB3 H 1 1.540 0.005 . 1 . . . . . . . . 5345 1 713 . 1 1 62 62 LEU HB2 H 1 1.540 0.005 . 1 . . . . . . . . 5345 1 714 . 1 1 62 62 LEU CG C 13 27.300 0.005 . 1 . . . . . . . . 5345 1 715 . 1 1 62 62 LEU HG H 1 1.490 0.005 . 1 . . . . . . . . 5345 1 716 . 1 1 62 62 LEU CD1 C 13 25.100 0.005 . 1 . . . . . . . . 5345 1 717 . 1 1 62 62 LEU HD11 H 1 0.860 0.005 . 2 . . . . . . . . 5345 1 718 . 1 1 62 62 LEU HD12 H 1 0.860 0.005 . 2 . . . . . . . . 5345 1 719 . 1 1 62 62 LEU HD13 H 1 0.860 0.005 . 2 . . . . . . . . 5345 1 720 . 1 1 62 62 LEU CD2 C 13 23.700 0.005 . 1 . . . . . . . . 5345 1 721 . 1 1 62 62 LEU HD21 H 1 0.810 0.005 . 2 . . . . . . . . 5345 1 722 . 1 1 62 62 LEU HD22 H 1 0.810 0.005 . 2 . . . . . . . . 5345 1 723 . 1 1 62 62 LEU HD23 H 1 0.810 0.005 . 2 . . . . . . . . 5345 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5345 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5345 2 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 . 2 1 3 3 PRO CA C 13 63.400 0.005 . 1 . . . . . . . . 5345 2 2 . 2 1 3 3 PRO HA H 1 4.500 0.005 . 1 . . . . . . . . 5345 2 3 . 2 1 3 3 PRO CB C 13 32.300 0.005 . 1 . . . . . . . . 5345 2 4 . 2 1 3 3 PRO HB3 H 1 1.904 0.005 . 2 . . . . . . . . 5345 2 5 . 2 1 3 3 PRO HB2 H 1 2.378 0.005 . 2 . . . . . . . . 5345 2 6 . 2 1 3 3 PRO CG C 13 27.600 0.005 . 1 . . . . . . . . 5345 2 7 . 2 1 3 3 PRO HG3 H 1 2.008 0.005 . 2 . . . . . . . . 5345 2 8 . 2 1 3 3 PRO HG2 H 1 2.121 0.005 . 2 . . . . . . . . 5345 2 9 . 2 1 3 3 PRO HD3 H 1 3.730 0.005 . 2 . . . . . . . . 5345 2 10 . 2 1 3 3 PRO HD2 H 1 3.885 0.005 . 2 . . . . . . . . 5345 2 11 . 2 1 4 4 VAL N N 15 120.700 0.005 . 1 . . . . . . . . 5345 2 12 . 2 1 4 4 VAL H H 1 8.010 0.005 . 1 . . . . . . . . 5345 2 13 . 2 1 4 4 VAL CA C 13 62.800 0.005 . 1 . . . . . . . . 5345 2 14 . 2 1 4 4 VAL HA H 1 4.390 0.005 . 1 . . . . . . . . 5345 2 15 . 2 1 4 4 VAL CB C 13 33.350 0.005 . 1 . . . . . . . . 5345 2 16 . 2 1 4 4 VAL HB H 1 2.220 0.005 . 1 . . . . . . . . 5345 2 17 . 2 1 4 4 VAL CG2 C 13 21.100 0.005 . 1 . . . . . . . . 5345 2 18 . 2 1 4 4 VAL HG21 H 1 1.190 0.005 . 2 . . . . . . . . 5345 2 19 . 2 1 4 4 VAL HG22 H 1 1.190 0.005 . 2 . . . . . . . . 5345 2 20 . 2 1 4 4 VAL HG23 H 1 1.190 0.005 . 2 . . . . . . . . 5345 2 21 . 2 1 4 4 VAL CG1 C 13 22.400 0.005 . 1 . . . . . . . . 5345 2 22 . 2 1 4 4 VAL HG11 H 1 1.163 0.005 . 2 . . . . . . . . 5345 2 23 . 2 1 4 4 VAL HG12 H 1 1.163 0.005 . 2 . . . . . . . . 5345 2 24 . 2 1 4 4 VAL HG13 H 1 1.163 0.005 . 2 . . . . . . . . 5345 2 25 . 2 1 4 4 VAL C C 13 176.200 0.005 . 1 . . . . . . . . 5345 2 26 . 2 1 5 5 THR N N 15 118.200 0.005 . 1 . . . . . . . . 5345 2 27 . 2 1 5 5 THR H H 1 9.685 0.005 . 1 . . . . . . . . 5345 2 28 . 2 1 5 5 THR CA C 13 60.368 0.005 . 1 . . . . . . . . 5345 2 29 . 2 1 5 5 THR HA H 1 5.342 0.005 . 1 . . . . . . . . 5345 2 30 . 2 1 5 5 THR CB C 13 73.830 0.005 . 1 . . . . . . . . 5345 2 31 . 2 1 5 5 THR HB H 1 5.080 0.005 . 1 . . . . . . . . 5345 2 32 . 2 1 5 5 THR CG2 C 13 21.900 0.005 . 1 . . . . . . . . 5345 2 33 . 2 1 5 5 THR HG21 H 1 1.610 0.005 . 1 . . . . . . . . 5345 2 34 . 2 1 5 5 THR HG22 H 1 1.610 0.005 . 1 . . . . . . . . 5345 2 35 . 2 1 5 5 THR HG23 H 1 1.610 0.005 . 1 . . . . . . . . 5345 2 36 . 2 1 5 5 THR C C 13 176.962 0.005 . 1 . . . . . . . . 5345 2 37 . 2 1 6 6 LEU N N 15 121.950 0.005 . 1 . . . . . . . . 5345 2 38 . 2 1 6 6 LEU H H 1 10.716 0.005 . 1 . . . . . . . . 5345 2 39 . 2 1 6 6 LEU CA C 13 58.100 0.005 . 1 . . . . . . . . 5345 2 40 . 2 1 6 6 LEU HA H 1 3.580 0.005 . 1 . . . . . . . . 5345 2 41 . 2 1 6 6 LEU CB C 13 42.470 0.005 . 1 . . . . . . . . 5345 2 42 . 2 1 6 6 LEU HB3 H 1 1.829 0.005 . 1 . . . . . . . . 5345 2 43 . 2 1 6 6 LEU HB2 H 1 1.829 0.005 . 1 . . . . . . . . 5345 2 44 . 2 1 6 6 LEU CG C 13 26.800 0.005 . 1 . . . . . . . . 5345 2 45 . 2 1 6 6 LEU HG H 1 2.073 0.005 . 1 . . . . . . . . 5345 2 46 . 2 1 6 6 LEU CD1 C 13 21.900 0.005 . 1 . . . . . . . . 5345 2 47 . 2 1 6 6 LEU HD11 H 1 0.161 0.005 . 2 . . . . . . . . 5345 2 48 . 2 1 6 6 LEU HD12 H 1 0.161 0.005 . 2 . . . . . . . . 5345 2 49 . 2 1 6 6 LEU HD13 H 1 0.161 0.005 . 2 . . . . . . . . 5345 2 50 . 2 1 6 6 LEU CD2 C 13 26.800 0.005 . 1 . . . . . . . . 5345 2 51 . 2 1 6 6 LEU HD21 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 52 . 2 1 6 6 LEU HD22 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 53 . 2 1 6 6 LEU HD23 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 54 . 2 1 6 6 LEU C C 13 179.793 0.005 . 1 . . . . . . . . 5345 2 55 . 2 1 7 7 TYR N N 15 115.950 0.005 . 1 . . . . . . . . 5345 2 56 . 2 1 7 7 TYR H H 1 7.674 0.005 . 1 . . . . . . . . 5345 2 57 . 2 1 7 7 TYR CA C 13 62.228 0.005 . 1 . . . . . . . . 5345 2 58 . 2 1 7 7 TYR HA H 1 4.220 0.005 . 1 . . . . . . . . 5345 2 59 . 2 1 7 7 TYR CB C 13 37.640 0.005 . 1 . . . . . . . . 5345 2 60 . 2 1 7 7 TYR HB3 H 1 2.860 0.005 . 2 . . . . . . . . 5345 2 61 . 2 1 7 7 TYR HB2 H 1 3.160 0.005 . 2 . . . . . . . . 5345 2 62 . 2 1 7 7 TYR HD1 H 1 7.134 0.005 . 1 . . . . . . . . 5345 2 63 . 2 1 7 7 TYR HE1 H 1 6.310 0.005 . 1 . . . . . . . . 5345 2 64 . 2 1 7 7 TYR HE2 H 1 6.310 0.005 . 1 . . . . . . . . 5345 2 65 . 2 1 7 7 TYR HD2 H 1 7.134 0.005 . 1 . . . . . . . . 5345 2 66 . 2 1 7 7 TYR C C 13 179.069 0.005 . 1 . . . . . . . . 5345 2 67 . 2 1 8 8 ASP N N 15 121.391 0.005 . 1 . . . . . . . . 5345 2 68 . 2 1 8 8 ASP H H 1 7.572 0.005 . 1 . . . . . . . . 5345 2 69 . 2 1 8 8 ASP CA C 13 57.790 0.005 . 1 . . . . . . . . 5345 2 70 . 2 1 8 8 ASP HA H 1 4.527 0.005 . 1 . . . . . . . . 5345 2 71 . 2 1 8 8 ASP CB C 13 38.900 0.005 . 1 . . . . . . . . 5345 2 72 . 2 1 8 8 ASP HB3 H 1 2.810 0.005 . 2 . . . . . . . . 5345 2 73 . 2 1 8 8 ASP HB2 H 1 3.263 0.005 . 2 . . . . . . . . 5345 2 74 . 2 1 8 8 ASP C C 13 179.614 0.005 . 1 . . . . . . . . 5345 2 75 . 2 1 9 9 VAL N N 15 121.120 0.005 . 1 . . . . . . . . 5345 2 76 . 2 1 9 9 VAL H H 1 8.004 0.005 . 1 . . . . . . . . 5345 2 77 . 2 1 9 9 VAL CA C 13 66.746 0.005 . 1 . . . . . . . . 5345 2 78 . 2 1 9 9 VAL HA H 1 3.285 0.005 . 1 . . . . . . . . 5345 2 79 . 2 1 9 9 VAL CB C 13 31.300 0.005 . 1 . . . . . . . . 5345 2 80 . 2 1 9 9 VAL HB H 1 1.710 0.005 . 1 . . . . . . . . 5345 2 81 . 2 1 9 9 VAL CG2 C 13 22.600 0.005 . 1 . . . . . . . . 5345 2 82 . 2 1 9 9 VAL HG21 H 1 0.640 0.005 . 2 . . . . . . . . 5345 2 83 . 2 1 9 9 VAL HG22 H 1 0.640 0.005 . 2 . . . . . . . . 5345 2 84 . 2 1 9 9 VAL HG23 H 1 0.640 0.005 . 2 . . . . . . . . 5345 2 85 . 2 1 9 9 VAL CG1 C 13 22.400 0.005 . 1 . . . . . . . . 5345 2 86 . 2 1 9 9 VAL HG11 H 1 0.725 0.005 . 2 . . . . . . . . 5345 2 87 . 2 1 9 9 VAL HG12 H 1 0.725 0.005 . 2 . . . . . . . . 5345 2 88 . 2 1 9 9 VAL HG13 H 1 0.725 0.005 . 2 . . . . . . . . 5345 2 89 . 2 1 9 9 VAL C C 13 176.821 0.005 . 1 . . . . . . . . 5345 2 90 . 2 1 10 10 ALA N N 15 121.620 0.005 . 1 . . . . . . . . 5345 2 91 . 2 1 10 10 ALA H H 1 7.967 0.005 . 1 . . . . . . . . 5345 2 92 . 2 1 10 10 ALA CA C 13 56.196 0.005 . 1 . . . . . . . . 5345 2 93 . 2 1 10 10 ALA HA H 1 3.593 0.005 . 1 . . . . . . . . 5345 2 94 . 2 1 10 10 ALA CB C 13 17.040 0.005 . 1 . . . . . . . . 5345 2 95 . 2 1 10 10 ALA HB1 H 1 1.540 0.005 . 1 . . . . . . . . 5345 2 96 . 2 1 10 10 ALA HB2 H 1 1.540 0.005 . 1 . . . . . . . . 5345 2 97 . 2 1 10 10 ALA HB3 H 1 1.540 0.005 . 1 . . . . . . . . 5345 2 98 . 2 1 10 10 ALA C C 13 178.802 0.005 . 1 . . . . . . . . 5345 2 99 . 2 1 11 11 GLU N N 15 116.750 0.005 . 1 . . . . . . . . 5345 2 100 . 2 1 11 11 GLU H H 1 7.605 0.005 . 1 . . . . . . . . 5345 2 101 . 2 1 11 11 GLU CA C 13 59.481 0.005 . 1 . . . . . . . . 5345 2 102 . 2 1 11 11 GLU HA H 1 4.127 0.005 . 1 . . . . . . . . 5345 2 103 . 2 1 11 11 GLU CB C 13 29.700 0.005 . 1 . . . . . . . . 5345 2 104 . 2 1 11 11 GLU HB3 H 1 2.210 0.005 . 2 . . . . . . . . 5345 2 105 . 2 1 11 11 GLU HB2 H 1 2.256 0.005 . 2 . . . . . . . . 5345 2 106 . 2 1 11 11 GLU CG C 13 36.400 0.005 . 1 . . . . . . . . 5345 2 107 . 2 1 11 11 GLU HG3 H 1 2.330 0.005 . 2 . . . . . . . . 5345 2 108 . 2 1 11 11 GLU HG2 H 1 2.440 0.005 . 2 . . . . . . . . 5345 2 109 . 2 1 11 11 GLU C C 13 179.408 0.005 . 1 . . . . . . . . 5345 2 110 . 2 1 12 12 TYR N N 15 120.600 0.005 . 1 . . . . . . . . 5345 2 111 . 2 1 12 12 TYR H H 1 8.162 0.005 . 1 . . . . . . . . 5345 2 112 . 2 1 12 12 TYR CA C 13 61.376 0.005 . 1 . . . . . . . . 5345 2 113 . 2 1 12 12 TYR HA H 1 4.160 0.005 . 1 . . . . . . . . 5345 2 114 . 2 1 12 12 TYR CB C 13 40.000 0.005 . 1 . . . . . . . . 5345 2 115 . 2 1 12 12 TYR HB3 H 1 2.985 0.005 . 2 . . . . . . . . 5345 2 116 . 2 1 12 12 TYR HB2 H 1 3.240 0.005 . 2 . . . . . . . . 5345 2 117 . 2 1 12 12 TYR HD1 H 1 7.058 0.005 . 1 . . . . . . . . 5345 2 118 . 2 1 12 12 TYR HE1 H 1 6.830 0.005 . 1 . . . . . . . . 5345 2 119 . 2 1 12 12 TYR HE2 H 1 6.830 0.005 . 1 . . . . . . . . 5345 2 120 . 2 1 12 12 TYR HD2 H 1 7.058 0.005 . 1 . . . . . . . . 5345 2 121 . 2 1 12 12 TYR C C 13 177.768 0.005 . 1 . . . . . . . . 5345 2 122 . 2 1 13 13 ALA N N 15 118.080 0.005 . 1 . . . . . . . . 5345 2 123 . 2 1 13 13 ALA H H 1 8.564 0.005 . 1 . . . . . . . . 5345 2 124 . 2 1 13 13 ALA CA C 13 52.523 0.005 . 1 . . . . . . . . 5345 2 125 . 2 1 13 13 ALA HA H 1 4.240 0.005 . 1 . . . . . . . . 5345 2 126 . 2 1 13 13 ALA CB C 13 19.200 0.005 . 1 . . . . . . . . 5345 2 127 . 2 1 13 13 ALA HB1 H 1 1.335 0.005 . 1 . . . . . . . . 5345 2 128 . 2 1 13 13 ALA HB2 H 1 1.335 0.005 . 1 . . . . . . . . 5345 2 129 . 2 1 13 13 ALA HB3 H 1 1.335 0.005 . 1 . . . . . . . . 5345 2 130 . 2 1 13 13 ALA C C 13 177.109 0.005 . 1 . . . . . . . . 5345 2 131 . 2 1 14 14 GLY N N 15 107.700 0.005 . 1 . . . . . . . . 5345 2 132 . 2 1 14 14 GLY H H 1 7.998 0.005 . 1 . . . . . . . . 5345 2 133 . 2 1 14 14 GLY CA C 13 46.861 0.005 . 1 . . . . . . . . 5345 2 134 . 2 1 14 14 GLY HA3 H 1 3.970 0.005 . 1 . . . . . . . . 5345 2 135 . 2 1 14 14 GLY HA2 H 1 3.970 0.005 . 1 . . . . . . . . 5345 2 136 . 2 1 14 14 GLY C C 13 175.242 0.005 . 1 . . . . . . . . 5345 2 137 . 2 1 15 15 VAL N N 15 110.674 0.005 . 1 . . . . . . . . 5345 2 138 . 2 1 15 15 VAL H H 1 7.800 0.005 . 1 . . . . . . . . 5345 2 139 . 2 1 15 15 VAL CA C 13 58.270 0.005 . 1 . . . . . . . . 5345 2 140 . 2 1 15 15 VAL HA H 1 5.066 0.005 . 1 . . . . . . . . 5345 2 141 . 2 1 15 15 VAL CB C 13 34.850 0.005 . 1 . . . . . . . . 5345 2 142 . 2 1 15 15 VAL HB H 1 2.414 0.005 . 1 . . . . . . . . 5345 2 143 . 2 1 15 15 VAL CG2 C 13 19.000 0.005 . 1 . . . . . . . . 5345 2 144 . 2 1 15 15 VAL HG21 H 1 0.670 0.005 . 2 . . . . . . . . 5345 2 145 . 2 1 15 15 VAL HG22 H 1 0.670 0.005 . 2 . . . . . . . . 5345 2 146 . 2 1 15 15 VAL HG23 H 1 0.670 0.005 . 2 . . . . . . . . 5345 2 147 . 2 1 15 15 VAL CG1 C 13 21.240 0.005 . 1 . . . . . . . . 5345 2 148 . 2 1 15 15 VAL HG11 H 1 0.860 0.005 . 2 . . . . . . . . 5345 2 149 . 2 1 15 15 VAL HG12 H 1 0.860 0.005 . 2 . . . . . . . . 5345 2 150 . 2 1 15 15 VAL HG13 H 1 0.860 0.005 . 2 . . . . . . . . 5345 2 151 . 2 1 15 15 VAL C C 13 174.406 0.005 . 1 . . . . . . . . 5345 2 152 . 2 1 16 16 SER N N 15 114.500 0.005 . 1 . . . . . . . . 5345 2 153 . 2 1 16 16 SER H H 1 8.704 0.005 . 1 . . . . . . . . 5345 2 154 . 2 1 16 16 SER CA C 13 58.628 0.005 . 1 . . . . . . . . 5345 2 155 . 2 1 16 16 SER HA H 1 5.056 0.005 . 1 . . . . . . . . 5345 2 156 . 2 1 16 16 SER HB3 H 1 3.350 0.005 . 1 . . . . . . . . 5345 2 157 . 2 1 16 16 SER HB2 H 1 3.350 0.005 . 1 . . . . . . . . 5345 2 158 . 2 1 16 16 SER C C 13 176.088 0.005 . 1 . . . . . . . . 5345 2 159 . 2 1 17 17 TYR N N 15 123.200 0.005 . 1 . . . . . . . . 5345 2 160 . 2 1 17 17 TYR H H 1 9.034 0.005 . 1 . . . . . . . . 5345 2 161 . 2 1 17 17 TYR CA C 13 61.915 0.005 . 1 . . . . . . . . 5345 2 162 . 2 1 17 17 TYR HA H 1 3.750 0.005 . 1 . . . . . . . . 5345 2 163 . 2 1 17 17 TYR CB C 13 37.640 0.005 . 1 . . . . . . . . 5345 2 164 . 2 1 17 17 TYR HB3 H 1 2.990 0.005 . 1 . . . . . . . . 5345 2 165 . 2 1 17 17 TYR HB2 H 1 2.990 0.005 . 1 . . . . . . . . 5345 2 166 . 2 1 17 17 TYR HD1 H 1 7.160 0.005 . 1 . . . . . . . . 5345 2 167 . 2 1 17 17 TYR HE1 H 1 6.297 0.005 . 1 . . . . . . . . 5345 2 168 . 2 1 17 17 TYR HH H 1 9.100 0.005 . 1 . . . . . . . . 5345 2 169 . 2 1 17 17 TYR HE2 H 1 6.297 0.005 . 1 . . . . . . . . 5345 2 170 . 2 1 17 17 TYR HD2 H 1 7.160 0.005 . 1 . . . . . . . . 5345 2 171 . 2 1 17 17 TYR C C 13 176.633 0.005 . 1 . . . . . . . . 5345 2 172 . 2 1 18 18 GLN N N 15 118.790 0.005 . 1 . . . . . . . . 5345 2 173 . 2 1 18 18 GLN H H 1 8.107 0.005 . 1 . . . . . . . . 5345 2 174 . 2 1 18 18 GLN CA C 13 59.104 0.005 . 1 . . . . . . . . 5345 2 175 . 2 1 18 18 GLN HA H 1 4.265 0.005 . 1 . . . . . . . . 5345 2 176 . 2 1 18 18 GLN CB C 13 28.630 0.005 . 1 . . . . . . . . 5345 2 177 . 2 1 18 18 GLN HB3 H 1 2.340 0.005 . 2 . . . . . . . . 5345 2 178 . 2 1 18 18 GLN HB2 H 1 2.014 0.005 . 2 . . . . . . . . 5345 2 179 . 2 1 18 18 GLN HG3 H 1 2.464 0.005 . 2 . . . . . . . . 5345 2 180 . 2 1 18 18 GLN HG2 H 1 2.240 0.005 . 2 . . . . . . . . 5345 2 181 . 2 1 18 18 GLN NE2 N 15 109.600 0.005 . 1 . . . . . . . . 5345 2 182 . 2 1 18 18 GLN HE21 H 1 7.120 0.005 . 2 . . . . . . . . 5345 2 183 . 2 1 18 18 GLN HE22 H 1 7.310 0.005 . 2 . . . . . . . . 5345 2 184 . 2 1 18 18 GLN C C 13 177.675 0.005 . 1 . . . . . . . . 5345 2 185 . 2 1 19 19 THR N N 15 117.400 0.005 . 1 . . . . . . . . 5345 2 186 . 2 1 19 19 THR H H 1 7.626 0.005 . 1 . . . . . . . . 5345 2 187 . 2 1 19 19 THR CA C 13 66.167 0.005 . 1 . . . . . . . . 5345 2 188 . 2 1 19 19 THR HA H 1 3.970 0.005 . 1 . . . . . . . . 5345 2 189 . 2 1 19 19 THR CB C 13 67.040 0.005 . 1 . . . . . . . . 5345 2 190 . 2 1 19 19 THR HB H 1 4.330 0.005 . 1 . . . . . . . . 5345 2 191 . 2 1 19 19 THR CG2 C 13 23.900 0.005 . 1 . . . . . . . . 5345 2 192 . 2 1 19 19 THR HG21 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 193 . 2 1 19 19 THR HG22 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 194 . 2 1 19 19 THR HG23 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 195 . 2 1 19 19 THR C C 13 175.582 0.005 . 1 . . . . . . . . 5345 2 196 . 2 1 20 20 VAL N N 15 120.850 0.005 . 1 . . . . . . . . 5345 2 197 . 2 1 20 20 VAL H H 1 7.352 0.005 . 1 . . . . . . . . 5345 2 198 . 2 1 20 20 VAL CA C 13 67.821 0.005 . 1 . . . . . . . . 5345 2 199 . 2 1 20 20 VAL HA H 1 3.275 0.005 . 1 . . . . . . . . 5345 2 200 . 2 1 20 20 VAL CB C 13 30.000 0.005 . 1 . . . . . . . . 5345 2 201 . 2 1 20 20 VAL HB H 1 1.935 0.005 . 1 . . . . . . . . 5345 2 202 . 2 1 20 20 VAL CG2 C 13 21.000 0.005 . 1 . . . . . . . . 5345 2 203 . 2 1 20 20 VAL HG21 H 1 0.760 0.005 . 2 . . . . . . . . 5345 2 204 . 2 1 20 20 VAL HG22 H 1 0.760 0.005 . 2 . . . . . . . . 5345 2 205 . 2 1 20 20 VAL HG23 H 1 0.760 0.005 . 2 . . . . . . . . 5345 2 206 . 2 1 20 20 VAL CG1 C 13 21.000 0.005 . 1 . . . . . . . . 5345 2 207 . 2 1 20 20 VAL HG11 H 1 0.906 0.005 . 2 . . . . . . . . 5345 2 208 . 2 1 20 20 VAL HG12 H 1 0.906 0.005 . 2 . . . . . . . . 5345 2 209 . 2 1 20 20 VAL HG13 H 1 0.906 0.005 . 2 . . . . . . . . 5345 2 210 . 2 1 20 20 VAL C C 13 177.144 0.005 . 1 . . . . . . . . 5345 2 211 . 2 1 21 21 SER N N 15 113.000 0.005 . 1 . . . . . . . . 5345 2 212 . 2 1 21 21 SER H H 1 8.284 0.005 . 1 . . . . . . . . 5345 2 213 . 2 1 21 21 SER CA C 13 61.895 0.005 . 1 . . . . . . . . 5345 2 214 . 2 1 21 21 SER HA H 1 3.370 0.005 . 1 . . . . . . . . 5345 2 215 . 2 1 21 21 SER HB3 H 1 3.590 0.005 . 1 . . . . . . . . 5345 2 216 . 2 1 21 21 SER HB2 H 1 3.590 0.005 . 1 . . . . . . . . 5345 2 217 . 2 1 21 21 SER C C 13 178.490 0.005 . 1 . . . . . . . . 5345 2 218 . 2 1 22 22 ARG N N 15 119.700 0.005 . 1 . . . . . . . . 5345 2 219 . 2 1 22 22 ARG H H 1 8.373 0.005 . 1 . . . . . . . . 5345 2 220 . 2 1 22 22 ARG CA C 13 59.972 0.005 . 1 . . . . . . . . 5345 2 221 . 2 1 22 22 ARG HA H 1 3.890 0.005 . 1 . . . . . . . . 5345 2 222 . 2 1 22 22 ARG CB C 13 30.340 0.005 . 1 . . . . . . . . 5345 2 223 . 2 1 22 22 ARG HB3 H 1 1.843 0.005 . 1 . . . . . . . . 5345 2 224 . 2 1 22 22 ARG HB2 H 1 1.843 0.005 . 1 . . . . . . . . 5345 2 225 . 2 1 22 22 ARG HG3 H 1 1.473 0.005 . 1 . . . . . . . . 5345 2 226 . 2 1 22 22 ARG HG2 H 1 1.473 0.005 . 1 . . . . . . . . 5345 2 227 . 2 1 22 22 ARG HD3 H 1 3.240 0.005 . 1 . . . . . . . . 5345 2 228 . 2 1 22 22 ARG HD2 H 1 3.240 0.005 . 1 . . . . . . . . 5345 2 229 . 2 1 22 22 ARG NE N 15 88.900 0.005 . 1 . . . . . . . . 5345 2 230 . 2 1 22 22 ARG HE H 1 1.150 0.005 . 1 . . . . . . . . 5345 2 231 . 2 1 22 22 ARG C C 13 178.898 0.005 . 1 . . . . . . . . 5345 2 232 . 2 1 23 23 VAL N N 15 119.530 0.005 . 1 . . . . . . . . 5345 2 233 . 2 1 23 23 VAL H H 1 8.006 0.005 . 1 . . . . . . . . 5345 2 234 . 2 1 23 23 VAL CA C 13 67.329 0.005 . 1 . . . . . . . . 5345 2 235 . 2 1 23 23 VAL HA H 1 3.560 0.005 . 1 . . . . . . . . 5345 2 236 . 2 1 23 23 VAL CB C 13 29.810 0.005 . 1 . . . . . . . . 5345 2 237 . 2 1 23 23 VAL HB H 1 2.360 0.005 . 1 . . . . . . . . 5345 2 238 . 2 1 23 23 VAL CG2 C 13 21.100 0.005 . 1 . . . . . . . . 5345 2 239 . 2 1 23 23 VAL HG21 H 1 0.904 0.005 . 2 . . . . . . . . 5345 2 240 . 2 1 23 23 VAL HG22 H 1 0.904 0.005 . 2 . . . . . . . . 5345 2 241 . 2 1 23 23 VAL HG23 H 1 0.904 0.005 . 2 . . . . . . . . 5345 2 242 . 2 1 23 23 VAL CG1 C 13 24.700 0.005 . 1 . . . . . . . . 5345 2 243 . 2 1 23 23 VAL HG11 H 1 1.014 0.005 . 2 . . . . . . . . 5345 2 244 . 2 1 23 23 VAL HG12 H 1 1.014 0.005 . 2 . . . . . . . . 5345 2 245 . 2 1 23 23 VAL HG13 H 1 1.014 0.005 . 2 . . . . . . . . 5345 2 246 . 2 1 23 23 VAL C C 13 179.530 0.005 . 1 . . . . . . . . 5345 2 247 . 2 1 24 24 VAL N N 15 117.900 0.005 . 1 . . . . . . . . 5345 2 248 . 2 1 24 24 VAL H H 1 8.217 0.005 . 1 . . . . . . . . 5345 2 249 . 2 1 24 24 VAL CA C 13 65.871 0.005 . 1 . . . . . . . . 5345 2 250 . 2 1 24 24 VAL HA H 1 3.830 0.005 . 1 . . . . . . . . 5345 2 251 . 2 1 24 24 VAL CB C 13 31.950 0.005 . 1 . . . . . . . . 5345 2 252 . 2 1 24 24 VAL HB H 1 2.139 0.005 . 1 . . . . . . . . 5345 2 253 . 2 1 24 24 VAL CG2 C 13 21.800 0.005 . 1 . . . . . . . . 5345 2 254 . 2 1 24 24 VAL HG21 H 1 0.983 0.005 . 2 . . . . . . . . 5345 2 255 . 2 1 24 24 VAL HG22 H 1 0.983 0.005 . 2 . . . . . . . . 5345 2 256 . 2 1 24 24 VAL HG23 H 1 0.983 0.005 . 2 . . . . . . . . 5345 2 257 . 2 1 24 24 VAL CG1 C 13 21.800 0.005 . 1 . . . . . . . . 5345 2 258 . 2 1 24 24 VAL HG11 H 1 0.925 0.005 . 2 . . . . . . . . 5345 2 259 . 2 1 24 24 VAL HG12 H 1 0.925 0.005 . 2 . . . . . . . . 5345 2 260 . 2 1 24 24 VAL HG13 H 1 0.925 0.005 . 2 . . . . . . . . 5345 2 261 . 2 1 24 24 VAL C C 13 177.758 0.005 . 1 . . . . . . . . 5345 2 262 . 2 1 25 25 ASN N N 15 115.600 0.005 . 1 . . . . . . . . 5345 2 263 . 2 1 25 25 ASN H H 1 8.180 0.005 . 1 . . . . . . . . 5345 2 264 . 2 1 25 25 ASN CA C 13 55.090 0.005 . 1 . . . . . . . . 5345 2 265 . 2 1 25 25 ASN HA H 1 4.770 0.005 . 1 . . . . . . . . 5345 2 266 . 2 1 25 25 ASN CB C 13 39.700 0.005 . 1 . . . . . . . . 5345 2 267 . 2 1 25 25 ASN HB3 H 1 2.690 0.005 . 2 . . . . . . . . 5345 2 268 . 2 1 25 25 ASN HB2 H 1 2.811 0.005 . 2 . . . . . . . . 5345 2 269 . 2 1 25 25 ASN ND2 N 15 116.704 0.005 . 1 . . . . . . . . 5345 2 270 . 2 1 25 25 ASN HD21 H 1 7.385 0.005 . 2 . . . . . . . . 5345 2 271 . 2 1 25 25 ASN HD22 H 1 7.235 0.005 . 2 . . . . . . . . 5345 2 272 . 2 1 25 25 ASN C C 13 174.090 0.005 . 1 . . . . . . . . 5345 2 273 . 2 1 26 26 GLN N N 15 117.181 0.005 . 1 . . . . . . . . 5345 2 274 . 2 1 26 26 GLN H H 1 7.885 0.005 . 1 . . . . . . . . 5345 2 275 . 2 1 26 26 GLN CA C 13 56.634 0.005 . 1 . . . . . . . . 5345 2 276 . 2 1 26 26 GLN HA H 1 4.044 0.005 . 1 . . . . . . . . 5345 2 277 . 2 1 26 26 GLN CB C 13 26.370 0.005 . 1 . . . . . . . . 5345 2 278 . 2 1 26 26 GLN HB3 H 1 2.190 0.005 . 1 . . . . . . . . 5345 2 279 . 2 1 26 26 GLN HB2 H 1 2.190 0.005 . 1 . . . . . . . . 5345 2 280 . 2 1 26 26 GLN CG C 13 34.100 0.005 . 1 . . . . . . . . 5345 2 281 . 2 1 26 26 GLN HG3 H 1 2.266 0.005 . 1 . . . . . . . . 5345 2 282 . 2 1 26 26 GLN HG2 H 1 2.266 0.005 . 1 . . . . . . . . 5345 2 283 . 2 1 26 26 GLN NE2 N 15 112.100 0.005 . 1 . . . . . . . . 5345 2 284 . 2 1 26 26 GLN HE21 H 1 6.675 0.005 . 2 . . . . . . . . 5345 2 285 . 2 1 26 26 GLN HE22 H 1 7.373 0.005 . 2 . . . . . . . . 5345 2 286 . 2 1 26 26 GLN C C 13 175.356 0.005 . 1 . . . . . . . . 5345 2 287 . 2 1 27 27 ALA N N 15 121.651 0.005 . 1 . . . . . . . . 5345 2 288 . 2 1 27 27 ALA H H 1 8.452 0.005 . 1 . . . . . . . . 5345 2 289 . 2 1 27 27 ALA CA C 13 52.657 0.005 . 1 . . . . . . . . 5345 2 290 . 2 1 27 27 ALA HA H 1 4.285 0.005 . 1 . . . . . . . . 5345 2 291 . 2 1 27 27 ALA CB C 13 19.900 0.005 . 1 . . . . . . . . 5345 2 292 . 2 1 27 27 ALA HB1 H 1 1.420 0.005 . 1 . . . . . . . . 5345 2 293 . 2 1 27 27 ALA HB2 H 1 1.420 0.005 . 1 . . . . . . . . 5345 2 294 . 2 1 27 27 ALA HB3 H 1 1.420 0.005 . 1 . . . . . . . . 5345 2 295 . 2 1 27 27 ALA C C 13 178.156 0.005 . 1 . . . . . . . . 5345 2 296 . 2 1 28 28 SER N N 15 112.889 0.005 . 1 . . . . . . . . 5345 2 297 . 2 1 28 28 SER H H 1 8.068 0.005 . 1 . . . . . . . . 5345 2 298 . 2 1 28 28 SER CA C 13 59.372 0.005 . 1 . . . . . . . . 5345 2 299 . 2 1 28 28 SER HA H 1 4.200 0.005 . 1 . . . . . . . . 5345 2 300 . 2 1 28 28 SER CB C 13 63.820 0.005 . 1 . . . . . . . . 5345 2 301 . 2 1 28 28 SER HB3 H 1 3.504 0.005 . 1 . . . . . . . . 5345 2 302 . 2 1 28 28 SER HB2 H 1 3.504 0.005 . 1 . . . . . . . . 5345 2 303 . 2 1 28 28 SER C C 13 174.317 0.005 . 1 . . . . . . . . 5345 2 304 . 2 1 29 29 HIS N N 15 113.780 0.005 . 1 . . . . . . . . 5345 2 305 . 2 1 29 29 HIS H H 1 8.298 0.005 . 1 . . . . . . . . 5345 2 306 . 2 1 29 29 HIS CA C 13 55.660 0.005 . 1 . . . . . . . . 5345 2 307 . 2 1 29 29 HIS HA H 1 4.965 0.005 . 1 . . . . . . . . 5345 2 308 . 2 1 29 29 HIS HB3 H 1 2.650 0.005 . 2 . . . . . . . . 5345 2 309 . 2 1 29 29 HIS HB2 H 1 3.257 0.005 . 2 . . . . . . . . 5345 2 310 . 2 1 29 29 HIS HD2 H 1 7.430 0.005 . 1 . . . . . . . . 5345 2 311 . 2 1 29 29 HIS HE1 H 1 8.750 0.005 . 1 . . . . . . . . 5345 2 312 . 2 1 29 29 HIS C C 13 173.690 0.005 . 1 . . . . . . . . 5345 2 313 . 2 1 30 30 VAL N N 15 119.422 0.005 . 1 . . . . . . . . 5345 2 314 . 2 1 30 30 VAL H H 1 7.652 0.005 . 1 . . . . . . . . 5345 2 315 . 2 1 30 30 VAL CA C 13 60.780 0.005 . 1 . . . . . . . . 5345 2 316 . 2 1 30 30 VAL HA H 1 4.960 0.005 . 1 . . . . . . . . 5345 2 317 . 2 1 30 30 VAL CB C 13 33.600 0.005 . 1 . . . . . . . . 5345 2 318 . 2 1 30 30 VAL HB H 1 1.776 0.005 . 1 . . . . . . . . 5345 2 319 . 2 1 30 30 VAL CG2 C 13 21.500 0.005 . 1 . . . . . . . . 5345 2 320 . 2 1 30 30 VAL HG21 H 1 0.750 0.005 . 2 . . . . . . . . 5345 2 321 . 2 1 30 30 VAL HG22 H 1 0.750 0.005 . 2 . . . . . . . . 5345 2 322 . 2 1 30 30 VAL HG23 H 1 0.750 0.005 . 2 . . . . . . . . 5345 2 323 . 2 1 30 30 VAL CG1 C 13 21.900 0.005 . 1 . . . . . . . . 5345 2 324 . 2 1 30 30 VAL HG11 H 1 0.970 0.005 . 2 . . . . . . . . 5345 2 325 . 2 1 30 30 VAL HG12 H 1 0.970 0.005 . 2 . . . . . . . . 5345 2 326 . 2 1 30 30 VAL HG13 H 1 0.970 0.005 . 2 . . . . . . . . 5345 2 327 . 2 1 30 30 VAL C C 13 176.833 0.005 . 1 . . . . . . . . 5345 2 328 . 2 1 31 31 SER N N 15 126.680 0.005 . 1 . . . . . . . . 5345 2 329 . 2 1 31 31 SER H H 1 9.902 0.005 . 1 . . . . . . . . 5345 2 330 . 2 1 31 31 SER CA C 13 58.897 0.005 . 1 . . . . . . . . 5345 2 331 . 2 1 31 31 SER HA H 1 4.494 0.005 . 1 . . . . . . . . 5345 2 332 . 2 1 31 31 SER CB C 13 64.790 0.005 . 1 . . . . . . . . 5345 2 333 . 2 1 31 31 SER HB3 H 1 3.990 0.005 . 2 . . . . . . . . 5345 2 334 . 2 1 31 31 SER HB2 H 1 4.260 0.005 . 2 . . . . . . . . 5345 2 335 . 2 1 31 31 SER C C 13 174.521 0.005 . 1 . . . . . . . . 5345 2 336 . 2 1 32 32 ALA N N 15 125.300 0.005 . 1 . . . . . . . . 5345 2 337 . 2 1 32 32 ALA H H 1 8.874 0.005 . 1 . . . . . . . . 5345 2 338 . 2 1 32 32 ALA CA C 13 55.943 0.005 . 1 . . . . . . . . 5345 2 339 . 2 1 32 32 ALA HA H 1 4.045 0.005 . 1 . . . . . . . . 5345 2 340 . 2 1 32 32 ALA CB C 13 18.110 0.005 . 1 . . . . . . . . 5345 2 341 . 2 1 32 32 ALA HB1 H 1 1.482 0.005 . 1 . . . . . . . . 5345 2 342 . 2 1 32 32 ALA HB2 H 1 1.482 0.005 . 1 . . . . . . . . 5345 2 343 . 2 1 32 32 ALA HB3 H 1 1.482 0.005 . 1 . . . . . . . . 5345 2 344 . 2 1 32 32 ALA C C 13 180.510 0.005 . 1 . . . . . . . . 5345 2 345 . 2 1 33 33 LYS N N 15 116.700 0.005 . 1 . . . . . . . . 5345 2 346 . 2 1 33 33 LYS H H 1 8.308 0.005 . 1 . . . . . . . . 5345 2 347 . 2 1 33 33 LYS CA C 13 59.141 0.005 . 1 . . . . . . . . 5345 2 348 . 2 1 33 33 LYS HA H 1 4.115 0.005 . 1 . . . . . . . . 5345 2 349 . 2 1 33 33 LYS CB C 13 31.900 0.005 . 1 . . . . . . . . 5345 2 350 . 2 1 33 33 LYS HB3 H 1 1.794 0.005 . 2 . . . . . . . . 5345 2 351 . 2 1 33 33 LYS HB2 H 1 1.883 0.005 . 2 . . . . . . . . 5345 2 352 . 2 1 33 33 LYS CG C 13 24.700 0.005 . 1 . . . . . . . . 5345 2 353 . 2 1 33 33 LYS HG3 H 1 1.500 0.005 . 1 . . . . . . . . 5345 2 354 . 2 1 33 33 LYS HG2 H 1 1.500 0.005 . 1 . . . . . . . . 5345 2 355 . 2 1 33 33 LYS CD C 13 28.900 0.005 . 1 . . . . . . . . 5345 2 356 . 2 1 33 33 LYS HD3 H 1 1.695 0.005 . 1 . . . . . . . . 5345 2 357 . 2 1 33 33 LYS HD2 H 1 1.695 0.005 . 1 . . . . . . . . 5345 2 358 . 2 1 33 33 LYS HE3 H 1 2.979 0.005 . 1 . . . . . . . . 5345 2 359 . 2 1 33 33 LYS HE2 H 1 2.979 0.005 . 1 . . . . . . . . 5345 2 360 . 2 1 33 33 LYS C C 13 179.414 0.005 . 1 . . . . . . . . 5345 2 361 . 2 1 34 34 THR N N 15 121.100 0.005 . 1 . . . . . . . . 5345 2 362 . 2 1 34 34 THR H H 1 7.809 0.005 . 1 . . . . . . . . 5345 2 363 . 2 1 34 34 THR CA C 13 66.806 0.005 . 1 . . . . . . . . 5345 2 364 . 2 1 34 34 THR HA H 1 3.789 0.005 . 1 . . . . . . . . 5345 2 365 . 2 1 34 34 THR CB C 13 67.300 0.005 . 1 . . . . . . . . 5345 2 366 . 2 1 34 34 THR HB H 1 4.240 0.005 . 1 . . . . . . . . 5345 2 367 . 2 1 34 34 THR CG2 C 13 24.400 0.005 . 1 . . . . . . . . 5345 2 368 . 2 1 34 34 THR HG21 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 369 . 2 1 34 34 THR HG22 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 370 . 2 1 34 34 THR HG23 H 1 1.018 0.005 . 1 . . . . . . . . 5345 2 371 . 2 1 34 34 THR C C 13 175.709 0.005 . 1 . . . . . . . . 5345 2 372 . 2 1 35 35 ARG N N 15 123.200 0.005 . 1 . . . . . . . . 5345 2 373 . 2 1 35 35 ARG H H 1 8.679 0.005 . 1 . . . . . . . . 5345 2 374 . 2 1 35 35 ARG CA C 13 60.973 0.005 . 1 . . . . . . . . 5345 2 375 . 2 1 35 35 ARG HA H 1 3.760 0.005 . 1 . . . . . . . . 5345 2 376 . 2 1 35 35 ARG CB C 13 29.700 0.005 . 1 . . . . . . . . 5345 2 377 . 2 1 35 35 ARG HB3 H 1 1.854 0.005 . 1 . . . . . . . . 5345 2 378 . 2 1 35 35 ARG HB2 H 1 1.854 0.005 . 1 . . . . . . . . 5345 2 379 . 2 1 35 35 ARG CG C 13 27.950 0.005 . 1 . . . . . . . . 5345 2 380 . 2 1 35 35 ARG HG3 H 1 1.510 0.005 . 1 . . . . . . . . 5345 2 381 . 2 1 35 35 ARG HG2 H 1 1.510 0.005 . 1 . . . . . . . . 5345 2 382 . 2 1 35 35 ARG CD C 13 44.000 0.005 . 1 . . . . . . . . 5345 2 383 . 2 1 35 35 ARG HD3 H 1 3.240 0.005 . 1 . . . . . . . . 5345 2 384 . 2 1 35 35 ARG HD2 H 1 3.240 0.005 . 1 . . . . . . . . 5345 2 385 . 2 1 35 35 ARG NE N 15 89.000 0.005 . 1 . . . . . . . . 5345 2 386 . 2 1 35 35 ARG HE H 1 7.010 0.005 . 1 . . . . . . . . 5345 2 387 . 2 1 35 35 ARG C C 13 178.003 0.005 . 1 . . . . . . . . 5345 2 388 . 2 1 36 36 GLU N N 15 117.571 0.005 . 1 . . . . . . . . 5345 2 389 . 2 1 36 36 GLU H H 1 8.179 0.005 . 1 . . . . . . . . 5345 2 390 . 2 1 36 36 GLU CA C 13 59.829 0.005 . 1 . . . . . . . . 5345 2 391 . 2 1 36 36 GLU HA H 1 4.010 0.005 . 1 . . . . . . . . 5345 2 392 . 2 1 36 36 GLU CB C 13 29.700 0.005 . 1 . . . . . . . . 5345 2 393 . 2 1 36 36 GLU HB3 H 1 2.130 0.005 . 1 . . . . . . . . 5345 2 394 . 2 1 36 36 GLU HB2 H 1 2.130 0.005 . 1 . . . . . . . . 5345 2 395 . 2 1 36 36 GLU CG C 13 36.400 0.005 . 1 . . . . . . . . 5345 2 396 . 2 1 36 36 GLU HG3 H 1 2.250 0.005 . 2 . . . . . . . . 5345 2 397 . 2 1 36 36 GLU HG2 H 1 2.461 0.005 . 2 . . . . . . . . 5345 2 398 . 2 1 36 36 GLU C C 13 179.376 0.005 . 1 . . . . . . . . 5345 2 399 . 2 1 37 37 LYS N N 15 120.062 0.005 . 1 . . . . . . . . 5345 2 400 . 2 1 37 37 LYS H H 1 7.694 0.005 . 1 . . . . . . . . 5345 2 401 . 2 1 37 37 LYS CA C 13 59.709 0.005 . 1 . . . . . . . . 5345 2 402 . 2 1 37 37 LYS HA H 1 4.260 0.005 . 1 . . . . . . . . 5345 2 403 . 2 1 37 37 LYS CB C 13 32.800 0.005 . 1 . . . . . . . . 5345 2 404 . 2 1 37 37 LYS HB3 H 1 1.980 0.005 . 2 . . . . . . . . 5345 2 405 . 2 1 37 37 LYS HB2 H 1 2.070 0.005 . 2 . . . . . . . . 5345 2 406 . 2 1 37 37 LYS CG C 13 24.800 0.005 . 1 . . . . . . . . 5345 2 407 . 2 1 37 37 LYS HG3 H 1 1.510 0.005 . 2 . . . . . . . . 5345 2 408 . 2 1 37 37 LYS HG2 H 1 1.670 0.005 . 2 . . . . . . . . 5345 2 409 . 2 1 37 37 LYS CD C 13 29.700 0.005 . 1 . . . . . . . . 5345 2 410 . 2 1 37 37 LYS HD3 H 1 1.792 0.005 . 1 . . . . . . . . 5345 2 411 . 2 1 37 37 LYS HD2 H 1 1.792 0.005 . 1 . . . . . . . . 5345 2 412 . 2 1 37 37 LYS HE3 H 1 2.970 0.005 . 1 . . . . . . . . 5345 2 413 . 2 1 37 37 LYS HE2 H 1 2.970 0.005 . 1 . . . . . . . . 5345 2 414 . 2 1 37 37 LYS C C 13 179.752 0.005 . 1 . . . . . . . . 5345 2 415 . 2 1 38 38 VAL N N 15 120.731 0.005 . 1 . . . . . . . . 5345 2 416 . 2 1 38 38 VAL H H 1 8.162 0.005 . 1 . . . . . . . . 5345 2 417 . 2 1 38 38 VAL CA C 13 67.442 0.005 . 1 . . . . . . . . 5345 2 418 . 2 1 38 38 VAL HA H 1 3.443 0.005 . 1 . . . . . . . . 5345 2 419 . 2 1 38 38 VAL CB C 13 31.850 0.005 . 1 . . . . . . . . 5345 2 420 . 2 1 38 38 VAL HB H 1 2.170 0.005 . 1 . . . . . . . . 5345 2 421 . 2 1 38 38 VAL CG2 C 13 22.700 0.005 . 1 . . . . . . . . 5345 2 422 . 2 1 38 38 VAL HG21 H 1 0.872 0.005 . 2 . . . . . . . . 5345 2 423 . 2 1 38 38 VAL HG22 H 1 0.872 0.005 . 2 . . . . . . . . 5345 2 424 . 2 1 38 38 VAL HG23 H 1 0.872 0.005 . 2 . . . . . . . . 5345 2 425 . 2 1 38 38 VAL CG1 C 13 24.300 0.005 . 1 . . . . . . . . 5345 2 426 . 2 1 38 38 VAL HG11 H 1 0.895 0.005 . 2 . . . . . . . . 5345 2 427 . 2 1 38 38 VAL HG12 H 1 0.895 0.005 . 2 . . . . . . . . 5345 2 428 . 2 1 38 38 VAL HG13 H 1 0.895 0.005 . 2 . . . . . . . . 5345 2 429 . 2 1 38 38 VAL C C 13 177.686 0.005 . 1 . . . . . . . . 5345 2 430 . 2 1 39 39 GLU N N 15 120.326 0.005 . 1 . . . . . . . . 5345 2 431 . 2 1 39 39 GLU H H 1 8.909 0.005 . 1 . . . . . . . . 5345 2 432 . 2 1 39 39 GLU CA C 13 60.534 0.005 . 1 . . . . . . . . 5345 2 433 . 2 1 39 39 GLU HA H 1 4.014 0.005 . 1 . . . . . . . . 5345 2 434 . 2 1 39 39 GLU CB C 13 32.920 0.005 . 1 . . . . . . . . 5345 2 435 . 2 1 39 39 GLU HB3 H 1 2.099 0.005 . 2 . . . . . . . . 5345 2 436 . 2 1 39 39 GLU HB2 H 1 1.960 0.005 . 2 . . . . . . . . 5345 2 437 . 2 1 39 39 GLU CG C 13 37.300 0.005 . 1 . . . . . . . . 5345 2 438 . 2 1 39 39 GLU HG3 H 1 2.090 0.005 . 2 . . . . . . . . 5345 2 439 . 2 1 39 39 GLU HG2 H 1 2.480 0.005 . 2 . . . . . . . . 5345 2 440 . 2 1 39 39 GLU CD C 13 0.000 0.005 . 1 . . . . . . . . 5345 2 441 . 2 1 39 39 GLU C C 13 180.347 0.005 . 1 . . . . . . . . 5345 2 442 . 2 1 40 40 ALA N N 15 122.672 0.005 . 1 . . . . . . . . 5345 2 443 . 2 1 40 40 ALA H H 1 8.372 0.005 . 1 . . . . . . . . 5345 2 444 . 2 1 40 40 ALA CA C 13 55.400 0.005 . 1 . . . . . . . . 5345 2 445 . 2 1 40 40 ALA HA H 1 4.300 0.005 . 1 . . . . . . . . 5345 2 446 . 2 1 40 40 ALA CB C 13 17.900 0.005 . 1 . . . . . . . . 5345 2 447 . 2 1 40 40 ALA HB1 H 1 1.573 0.005 . 1 . . . . . . . . 5345 2 448 . 2 1 40 40 ALA HB2 H 1 1.573 0.005 . 1 . . . . . . . . 5345 2 449 . 2 1 40 40 ALA HB3 H 1 1.573 0.005 . 1 . . . . . . . . 5345 2 450 . 2 1 40 40 ALA C C 13 179.721 0.005 . 1 . . . . . . . . 5345 2 451 . 2 1 41 41 ALA N N 15 121.520 0.005 . 1 . . . . . . . . 5345 2 452 . 2 1 41 41 ALA H H 1 7.714 0.005 . 1 . . . . . . . . 5345 2 453 . 2 1 41 41 ALA CA C 13 55.431 0.005 . 1 . . . . . . . . 5345 2 454 . 2 1 41 41 ALA HA H 1 4.136 0.005 . 1 . . . . . . . . 5345 2 455 . 2 1 41 41 ALA CB C 13 20.000 0.005 . 1 . . . . . . . . 5345 2 456 . 2 1 41 41 ALA HB1 H 1 1.700 0.005 . 1 . . . . . . . . 5345 2 457 . 2 1 41 41 ALA HB2 H 1 1.700 0.005 . 1 . . . . . . . . 5345 2 458 . 2 1 41 41 ALA HB3 H 1 1.700 0.005 . 1 . . . . . . . . 5345 2 459 . 2 1 41 41 ALA C C 13 179.200 0.005 . 1 . . . . . . . . 5345 2 460 . 2 1 42 42 MET N N 15 115.799 0.005 . 1 . . . . . . . . 5345 2 461 . 2 1 42 42 MET H H 1 8.320 0.005 . 1 . . . . . . . . 5345 2 462 . 2 1 42 42 MET CA C 13 60.810 0.005 . 1 . . . . . . . . 5345 2 463 . 2 1 42 42 MET HA H 1 3.670 0.005 . 1 . . . . . . . . 5345 2 464 . 2 1 42 42 MET CB C 13 37.100 0.005 . 1 . . . . . . . . 5345 2 465 . 2 1 42 42 MET HB3 H 1 2.320 0.005 . 1 . . . . . . . . 5345 2 466 . 2 1 42 42 MET HB2 H 1 2.320 0.005 . 1 . . . . . . . . 5345 2 467 . 2 1 42 42 MET CG C 13 31.800 0.005 . 1 . . . . . . . . 5345 2 468 . 2 1 42 42 MET HG3 H 1 2.790 0.005 . 1 . . . . . . . . 5345 2 469 . 2 1 42 42 MET HG2 H 1 2.790 0.005 . 1 . . . . . . . . 5345 2 470 . 2 1 42 42 MET CE C 13 17.250 0.005 . 1 . . . . . . . . 5345 2 471 . 2 1 42 42 MET HE1 H 1 1.920 0.005 . 1 . . . . . . . . 5345 2 472 . 2 1 42 42 MET HE2 H 1 1.920 0.005 . 1 . . . . . . . . 5345 2 473 . 2 1 42 42 MET HE3 H 1 1.920 0.005 . 1 . . . . . . . . 5345 2 474 . 2 1 42 42 MET C C 13 178.044 0.005 . 1 . . . . . . . . 5345 2 475 . 2 1 43 43 ALA N N 15 120.341 0.005 . 1 . . . . . . . . 5345 2 476 . 2 1 43 43 ALA H H 1 7.644 0.005 . 1 . . . . . . . . 5345 2 477 . 2 1 43 43 ALA CA C 13 54.870 0.005 . 1 . . . . . . . . 5345 2 478 . 2 1 43 43 ALA HA H 1 4.250 0.005 . 1 . . . . . . . . 5345 2 479 . 2 1 43 43 ALA CB C 13 18.400 0.005 . 1 . . . . . . . . 5345 2 480 . 2 1 43 43 ALA HB1 H 1 1.550 0.005 . 1 . . . . . . . . 5345 2 481 . 2 1 43 43 ALA HB2 H 1 1.550 0.005 . 1 . . . . . . . . 5345 2 482 . 2 1 43 43 ALA HB3 H 1 1.550 0.005 . 1 . . . . . . . . 5345 2 483 . 2 1 43 43 ALA C C 13 181.236 0.005 . 1 . . . . . . . . 5345 2 484 . 2 1 44 44 GLU N N 15 120.376 0.005 . 1 . . . . . . . . 5345 2 485 . 2 1 44 44 GLU H H 1 8.517 0.005 . 1 . . . . . . . . 5345 2 486 . 2 1 44 44 GLU CA C 13 59.440 0.005 . 1 . . . . . . . . 5345 2 487 . 2 1 44 44 GLU HA H 1 3.963 0.005 . 1 . . . . . . . . 5345 2 488 . 2 1 44 44 GLU CB C 13 29.600 0.005 . 1 . . . . . . . . 5345 2 489 . 2 1 44 44 GLU HB3 H 1 1.948 0.005 . 2 . . . . . . . . 5345 2 490 . 2 1 44 44 GLU HB2 H 1 2.120 0.005 . 2 . . . . . . . . 5345 2 491 . 2 1 44 44 GLU CG C 13 36.200 0.005 . 1 . . . . . . . . 5345 2 492 . 2 1 44 44 GLU HG3 H 1 2.340 0.005 . 2 . . . . . . . . 5345 2 493 . 2 1 44 44 GLU HG2 H 1 2.410 0.005 . 2 . . . . . . . . 5345 2 494 . 2 1 44 44 GLU C C 13 178.692 0.005 . 1 . . . . . . . . 5345 2 495 . 2 1 45 45 LEU N N 15 114.990 0.005 . 1 . . . . . . . . 5345 2 496 . 2 1 45 45 LEU H H 1 7.728 0.005 . 1 . . . . . . . . 5345 2 497 . 2 1 45 45 LEU CA C 13 54.545 0.005 . 1 . . . . . . . . 5345 2 498 . 2 1 45 45 LEU HA H 1 4.126 0.005 . 1 . . . . . . . . 5345 2 499 . 2 1 45 45 LEU CB C 13 42.470 0.005 . 1 . . . . . . . . 5345 2 500 . 2 1 45 45 LEU HB3 H 1 1.520 0.005 . 2 . . . . . . . . 5345 2 501 . 2 1 45 45 LEU HB2 H 1 1.670 0.005 . 2 . . . . . . . . 5345 2 502 . 2 1 45 45 LEU CG C 13 26.700 0.005 . 1 . . . . . . . . 5345 2 503 . 2 1 45 45 LEU HG H 1 1.215 0.005 . 1 . . . . . . . . 5345 2 504 . 2 1 45 45 LEU CD1 C 13 21.500 0.005 . 1 . . . . . . . . 5345 2 505 . 2 1 45 45 LEU HD11 H 1 0.407 0.005 . 2 . . . . . . . . 5345 2 506 . 2 1 45 45 LEU HD12 H 1 0.407 0.005 . 2 . . . . . . . . 5345 2 507 . 2 1 45 45 LEU HD13 H 1 0.407 0.005 . 2 . . . . . . . . 5345 2 508 . 2 1 45 45 LEU CD2 C 13 25.600 0.005 . 1 . . . . . . . . 5345 2 509 . 2 1 45 45 LEU HD21 H 1 0.450 0.005 . 2 . . . . . . . . 5345 2 510 . 2 1 45 45 LEU HD22 H 1 0.450 0.005 . 2 . . . . . . . . 5345 2 511 . 2 1 45 45 LEU HD23 H 1 0.450 0.005 . 2 . . . . . . . . 5345 2 512 . 2 1 45 45 LEU C C 13 176.209 0.005 . 1 . . . . . . . . 5345 2 513 . 2 1 46 46 ASN N N 15 116.657 0.005 . 1 . . . . . . . . 5345 2 514 . 2 1 46 46 ASN H H 1 7.674 0.005 . 1 . . . . . . . . 5345 2 515 . 2 1 46 46 ASN CA C 13 53.930 0.005 . 1 . . . . . . . . 5345 2 516 . 2 1 46 46 ASN HA H 1 4.248 0.005 . 1 . . . . . . . . 5345 2 517 . 2 1 46 46 ASN CB C 13 37.210 0.005 . 1 . . . . . . . . 5345 2 518 . 2 1 46 46 ASN HB3 H 1 2.620 0.005 . 2 . . . . . . . . 5345 2 519 . 2 1 46 46 ASN HB2 H 1 3.127 0.005 . 2 . . . . . . . . 5345 2 520 . 2 1 46 46 ASN ND2 N 15 111.500 0.005 . 1 . . . . . . . . 5345 2 521 . 2 1 46 46 ASN HD21 H 1 7.302 0.005 . 2 . . . . . . . . 5345 2 522 . 2 1 46 46 ASN HD22 H 1 6.615 0.005 . 2 . . . . . . . . 5345 2 523 . 2 1 46 46 ASN C C 13 174.212 0.005 . 1 . . . . . . . . 5345 2 524 . 2 1 47 47 TYR N N 15 116.500 0.005 . 1 . . . . . . . . 5345 2 525 . 2 1 47 47 TYR H H 1 8.118 0.005 . 1 . . . . . . . . 5345 2 526 . 2 1 47 47 TYR CA C 13 60.608 0.005 . 1 . . . . . . . . 5345 2 527 . 2 1 47 47 TYR HA H 1 3.914 0.005 . 1 . . . . . . . . 5345 2 528 . 2 1 47 47 TYR CB C 13 38.820 0.005 . 1 . . . . . . . . 5345 2 529 . 2 1 47 47 TYR HB3 H 1 2.570 0.005 . 1 . . . . . . . . 5345 2 530 . 2 1 47 47 TYR HB2 H 1 2.570 0.005 . 1 . . . . . . . . 5345 2 531 . 2 1 47 47 TYR HD1 H 1 6.750 0.005 . 1 . . . . . . . . 5345 2 532 . 2 1 47 47 TYR HE1 H 1 6.720 0.005 . 1 . . . . . . . . 5345 2 533 . 2 1 47 47 TYR HH H 1 10.203 0.005 . 1 . . . . . . . . 5345 2 534 . 2 1 47 47 TYR HE2 H 1 6.720 0.005 . 1 . . . . . . . . 5345 2 535 . 2 1 47 47 TYR HD2 H 1 6.750 0.005 . 1 . . . . . . . . 5345 2 536 . 2 1 47 47 TYR C C 13 174.580 0.005 . 1 . . . . . . . . 5345 2 537 . 2 1 48 48 ILE N N 15 130.900 0.005 . 1 . . . . . . . . 5345 2 538 . 2 1 48 48 ILE H H 1 7.520 0.005 . 1 . . . . . . . . 5345 2 539 . 2 1 48 48 ILE CA C 13 57.605 0.005 . 1 . . . . . . . . 5345 2 540 . 2 1 48 48 ILE HA H 1 3.950 0.005 . 1 . . . . . . . . 5345 2 541 . 2 1 48 48 ILE CB C 13 41.100 0.005 . 1 . . . . . . . . 5345 2 542 . 2 1 48 48 ILE HB H 1 1.475 0.005 . 1 . . . . . . . . 5345 2 543 . 2 1 48 48 ILE CG1 C 13 26.800 0.005 . 2 . . . . . . . . 5345 2 544 . 2 1 48 48 ILE HG13 H 1 0.932 0.005 . 1 . . . . . . . . 5345 2 545 . 2 1 48 48 ILE HG12 H 1 1.370 0.005 . 1 . . . . . . . . 5345 2 546 . 2 1 48 48 ILE CD1 C 13 12.700 0.005 . 1 . . . . . . . . 5345 2 547 . 2 1 48 48 ILE HD11 H 1 0.750 0.005 . 1 . . . . . . . . 5345 2 548 . 2 1 48 48 ILE HD12 H 1 0.750 0.005 . 1 . . . . . . . . 5345 2 549 . 2 1 48 48 ILE HD13 H 1 0.750 0.005 . 1 . . . . . . . . 5345 2 550 . 2 1 48 48 ILE CG2 C 13 16.600 0.005 . 1 . . . . . . . . 5345 2 551 . 2 1 48 48 ILE HG21 H 1 0.764 0.005 . 1 . . . . . . . . 5345 2 552 . 2 1 48 48 ILE HG22 H 1 0.764 0.005 . 1 . . . . . . . . 5345 2 553 . 2 1 48 48 ILE HG23 H 1 0.764 0.005 . 1 . . . . . . . . 5345 2 554 . 2 1 48 48 ILE C C 13 174.526 0.005 . 1 . . . . . . . . 5345 2 555 . 2 1 49 49 PRO CA C 13 62.900 0.005 . 1 . . . . . . . . 5345 2 556 . 2 1 49 49 PRO HA H 1 4.100 0.005 . 1 . . . . . . . . 5345 2 557 . 2 1 49 49 PRO HB3 H 1 1.460 0.005 . 2 . . . . . . . . 5345 2 558 . 2 1 49 49 PRO HB2 H 1 2.040 0.005 . 2 . . . . . . . . 5345 2 559 . 2 1 49 49 PRO HG3 H 1 1.690 0.005 . 2 . . . . . . . . 5345 2 560 . 2 1 49 49 PRO HG2 H 1 1.730 0.005 . 2 . . . . . . . . 5345 2 561 . 2 1 49 49 PRO HD3 H 1 3.120 0.005 . 2 . . . . . . . . 5345 2 562 . 2 1 49 49 PRO HD2 H 1 3.240 0.005 . 2 . . . . . . . . 5345 2 563 . 2 1 49 49 PRO C C 13 176.109 0.005 . 1 . . . . . . . . 5345 2 564 . 2 1 50 50 ASN N N 15 120.900 0.005 . 1 . . . . . . . . 5345 2 565 . 2 1 50 50 ASN H H 1 8.015 0.005 . 1 . . . . . . . . 5345 2 566 . 2 1 50 50 ASN CA C 13 53.324 0.005 . 1 . . . . . . . . 5345 2 567 . 2 1 50 50 ASN HA H 1 4.160 0.005 . 1 . . . . . . . . 5345 2 568 . 2 1 50 50 ASN CB C 13 38.600 0.005 . 1 . . . . . . . . 5345 2 569 . 2 1 50 50 ASN HB3 H 1 2.665 0.005 . 2 . . . . . . . . 5345 2 570 . 2 1 50 50 ASN HB2 H 1 3.175 0.005 . 2 . . . . . . . . 5345 2 571 . 2 1 50 50 ASN ND2 N 15 114.135 0.005 . 1 . . . . . . . . 5345 2 572 . 2 1 50 50 ASN HD21 H 1 6.721 0.005 . 2 . . . . . . . . 5345 2 573 . 2 1 50 50 ASN HD22 H 1 8.110 0.005 . 2 . . . . . . . . 5345 2 574 . 2 1 50 50 ASN C C 13 175.364 0.005 . 1 . . . . . . . . 5345 2 575 . 2 1 51 51 ARG N N 15 127.655 0.005 . 1 . . . . . . . . 5345 2 576 . 2 1 51 51 ARG H H 1 8.239 0.005 . 1 . . . . . . . . 5345 2 577 . 2 1 51 51 ARG CA C 13 58.696 0.005 . 1 . . . . . . . . 5345 2 578 . 2 1 51 51 ARG HA H 1 4.308 0.005 . 1 . . . . . . . . 5345 2 579 . 2 1 51 51 ARG CB C 13 29.800 0.005 . 1 . . . . . . . . 5345 2 580 . 2 1 51 51 ARG HB3 H 1 1.850 0.005 . 1 . . . . . . . . 5345 2 581 . 2 1 51 51 ARG HB2 H 1 1.850 0.005 . 1 . . . . . . . . 5345 2 582 . 2 1 51 51 ARG CG C 13 27.000 0.005 . 1 . . . . . . . . 5345 2 583 . 2 1 51 51 ARG HG3 H 1 1.710 0.005 . 1 . . . . . . . . 5345 2 584 . 2 1 51 51 ARG HG2 H 1 1.710 0.005 . 1 . . . . . . . . 5345 2 585 . 2 1 51 51 ARG CD C 13 43.140 0.005 . 1 . . . . . . . . 5345 2 586 . 2 1 51 51 ARG HD3 H 1 3.184 0.005 . 1 . . . . . . . . 5345 2 587 . 2 1 51 51 ARG HD2 H 1 3.184 0.005 . 1 . . . . . . . . 5345 2 588 . 2 1 51 51 ARG NE N 15 87.300 0.005 . 1 . . . . . . . . 5345 2 589 . 2 1 51 51 ARG HE H 1 7.050 0.005 . 1 . . . . . . . . 5345 2 590 . 2 1 51 51 ARG C C 13 179.737 0.005 . 1 . . . . . . . . 5345 2 591 . 2 1 52 52 CYS N N 15 117.810 0.005 . 1 . . . . . . . . 5345 2 592 . 2 1 52 52 CYS H H 1 8.331 0.005 . 1 . . . . . . . . 5345 2 593 . 2 1 52 52 CYS CA C 13 55.027 0.005 . 1 . . . . . . . . 5345 2 594 . 2 1 52 52 CYS HA H 1 4.750 0.005 . 1 . . . . . . . . 5345 2 595 . 2 1 52 52 CYS CB C 13 31.406 0.005 . 1 . . . . . . . . 5345 2 596 . 2 1 52 52 CYS HB3 H 1 2.695 0.005 . 2 . . . . . . . . 5345 2 597 . 2 1 52 52 CYS HB2 H 1 3.000 0.005 . 2 . . . . . . . . 5345 2 598 . 2 1 52 52 CYS C C 13 176.839 0.005 . 1 . . . . . . . . 5345 2 599 . 2 1 53 53 ALA N N 15 124.000 0.005 . 1 . . . . . . . . 5345 2 600 . 2 1 53 53 ALA H H 1 8.115 0.005 . 1 . . . . . . . . 5345 2 601 . 2 1 53 53 ALA CA C 13 55.521 0.005 . 1 . . . . . . . . 5345 2 602 . 2 1 53 53 ALA HA H 1 3.882 0.005 . 1 . . . . . . . . 5345 2 603 . 2 1 53 53 ALA CB C 13 19.000 0.005 . 1 . . . . . . . . 5345 2 604 . 2 1 53 53 ALA HB1 H 1 1.862 0.005 . 1 . . . . . . . . 5345 2 605 . 2 1 53 53 ALA HB2 H 1 1.862 0.005 . 1 . . . . . . . . 5345 2 606 . 2 1 53 53 ALA HB3 H 1 1.862 0.005 . 1 . . . . . . . . 5345 2 607 . 2 1 53 53 ALA C C 13 180.900 0.005 . 1 . . . . . . . . 5345 2 608 . 2 1 54 54 GLN N N 15 114.647 0.005 . 1 . . . . . . . . 5345 2 609 . 2 1 54 54 GLN H H 1 7.648 0.005 . 1 . . . . . . . . 5345 2 610 . 2 1 54 54 GLN CA C 13 60.031 0.005 . 1 . . . . . . . . 5345 2 611 . 2 1 54 54 GLN HA H 1 3.882 0.005 . 1 . . . . . . . . 5345 2 612 . 2 1 54 54 GLN CB C 13 29.996 0.005 . 1 . . . . . . . . 5345 2 613 . 2 1 54 54 GLN HB3 H 1 1.965 0.005 . 2 . . . . . . . . 5345 2 614 . 2 1 54 54 GLN HB2 H 1 1.853 0.005 . 2 . . . . . . . . 5345 2 615 . 2 1 54 54 GLN CG C 13 33.700 0.005 . 1 . . . . . . . . 5345 2 616 . 2 1 54 54 GLN HG3 H 1 2.460 0.005 . 2 . . . . . . . . 5345 2 617 . 2 1 54 54 GLN HG2 H 1 2.560 0.005 . 2 . . . . . . . . 5345 2 618 . 2 1 54 54 GLN NE2 N 15 113.125 0.005 . 1 . . . . . . . . 5345 2 619 . 2 1 54 54 GLN HE21 H 1 6.384 0.005 . 2 . . . . . . . . 5345 2 620 . 2 1 54 54 GLN HE22 H 1 8.027 0.005 . 2 . . . . . . . . 5345 2 621 . 2 1 54 54 GLN C C 13 177.943 0.005 . 1 . . . . . . . . 5345 2 622 . 2 1 55 55 GLN N N 15 119.180 0.005 . 1 . . . . . . . . 5345 2 623 . 2 1 55 55 GLN H H 1 8.280 0.005 . 1 . . . . . . . . 5345 2 624 . 2 1 55 55 GLN CA C 13 59.079 0.005 . 1 . . . . . . . . 5345 2 625 . 2 1 55 55 GLN HA H 1 4.030 0.005 . 1 . . . . . . . . 5345 2 626 . 2 1 55 55 GLN CB C 13 29.100 0.005 . 1 . . . . . . . . 5345 2 627 . 2 1 55 55 GLN HB3 H 1 2.130 0.005 . 2 . . . . . . . . 5345 2 628 . 2 1 55 55 GLN HB2 H 1 2.244 0.005 . 2 . . . . . . . . 5345 2 629 . 2 1 55 55 GLN CG C 13 34.800 0.005 . 1 . . . . . . . . 5345 2 630 . 2 1 55 55 GLN HG3 H 1 2.256 0.005 . 2 . . . . . . . . 5345 2 631 . 2 1 55 55 GLN HG2 H 1 2.474 0.005 . 2 . . . . . . . . 5345 2 632 . 2 1 55 55 GLN NE2 N 15 111.800 0.005 . 1 . . . . . . . . 5345 2 633 . 2 1 55 55 GLN HE21 H 1 6.720 0.005 . 2 . . . . . . . . 5345 2 634 . 2 1 55 55 GLN HE22 H 1 7.258 0.005 . 2 . . . . . . . . 5345 2 635 . 2 1 55 55 GLN C C 13 180.263 0.005 . 1 . . . . . . . . 5345 2 636 . 2 1 56 56 LEU N N 15 122.280 0.005 . 1 . . . . . . . . 5345 2 637 . 2 1 56 56 LEU H H 1 8.185 0.005 . 1 . . . . . . . . 5345 2 638 . 2 1 56 56 LEU CA C 13 58.107 0.005 . 1 . . . . . . . . 5345 2 639 . 2 1 56 56 LEU HA H 1 3.870 0.005 . 1 . . . . . . . . 5345 2 640 . 2 1 56 56 LEU CB C 13 41.992 0.005 . 1 . . . . . . . . 5345 2 641 . 2 1 56 56 LEU HB3 H 1 1.140 0.005 . 2 . . . . . . . . 5345 2 642 . 2 1 56 56 LEU HB2 H 1 1.370 0.005 . 2 . . . . . . . . 5345 2 643 . 2 1 56 56 LEU CG C 13 27.500 0.005 . 1 . . . . . . . . 5345 2 644 . 2 1 56 56 LEU HG H 1 1.280 0.005 . 1 . . . . . . . . 5345 2 645 . 2 1 56 56 LEU CD1 C 13 24.300 0.005 . 1 . . . . . . . . 5345 2 646 . 2 1 56 56 LEU HD11 H 1 0.470 0.005 . 2 . . . . . . . . 5345 2 647 . 2 1 56 56 LEU HD12 H 1 0.470 0.005 . 2 . . . . . . . . 5345 2 648 . 2 1 56 56 LEU HD13 H 1 0.470 0.005 . 2 . . . . . . . . 5345 2 649 . 2 1 56 56 LEU CD2 C 13 23.600 0.005 . 1 . . . . . . . . 5345 2 650 . 2 1 56 56 LEU HD21 H 1 0.220 0.005 . 2 . . . . . . . . 5345 2 651 . 2 1 56 56 LEU HD22 H 1 0.220 0.005 . 2 . . . . . . . . 5345 2 652 . 2 1 56 56 LEU HD23 H 1 0.220 0.005 . 2 . . . . . . . . 5345 2 653 . 2 1 56 56 LEU C C 13 177.994 0.005 . 1 . . . . . . . . 5345 2 654 . 2 1 57 57 ALA N N 15 117.197 0.005 . 1 . . . . . . . . 5345 2 655 . 2 1 57 57 ALA H H 1 7.039 0.005 . 1 . . . . . . . . 5345 2 656 . 2 1 57 57 ALA CA C 13 52.982 0.005 . 1 . . . . . . . . 5345 2 657 . 2 1 57 57 ALA HA H 1 4.160 0.005 . 1 . . . . . . . . 5345 2 658 . 2 1 57 57 ALA CB C 13 20.000 0.005 . 1 . . . . . . . . 5345 2 659 . 2 1 57 57 ALA HB1 H 1 1.593 0.005 . 1 . . . . . . . . 5345 2 660 . 2 1 57 57 ALA HB2 H 1 1.593 0.005 . 1 . . . . . . . . 5345 2 661 . 2 1 57 57 ALA HB3 H 1 1.593 0.005 . 1 . . . . . . . . 5345 2 662 . 2 1 57 57 ALA C C 13 178.202 0.005 . 1 . . . . . . . . 5345 2 663 . 2 1 58 58 GLY N N 15 104.624 0.005 . 1 . . . . . . . . 5345 2 664 . 2 1 58 58 GLY H H 1 7.547 0.005 . 1 . . . . . . . . 5345 2 665 . 2 1 58 58 GLY CA C 13 45.698 0.005 . 1 . . . . . . . . 5345 2 666 . 2 1 58 58 GLY HA3 H 1 3.810 0.005 . 2 . . . . . . . . 5345 2 667 . 2 1 58 58 GLY HA2 H 1 4.112 0.005 . 2 . . . . . . . . 5345 2 668 . 2 1 58 58 GLY C C 13 174.735 0.005 . 1 . . . . . . . . 5345 2 669 . 2 1 59 59 LYS N N 15 121.341 0.005 . 1 . . . . . . . . 5345 2 670 . 2 1 59 59 LYS H H 1 7.969 0.005 . 1 . . . . . . . . 5345 2 671 . 2 1 59 59 LYS CA C 13 56.196 0.005 . 1 . . . . . . . . 5345 2 672 . 2 1 59 59 LYS HA H 1 4.300 0.005 . 1 . . . . . . . . 5345 2 673 . 2 1 59 59 LYS CB C 13 32.600 0.005 . 1 . . . . . . . . 5345 2 674 . 2 1 59 59 LYS HB3 H 1 1.578 0.005 . 2 . . . . . . . . 5345 2 675 . 2 1 59 59 LYS HB2 H 1 1.727 0.005 . 2 . . . . . . . . 5345 2 676 . 2 1 59 59 LYS CG C 13 24.300 0.005 . 1 . . . . . . . . 5345 2 677 . 2 1 59 59 LYS HG3 H 1 1.403 0.005 . 1 . . . . . . . . 5345 2 678 . 2 1 59 59 LYS HG2 H 1 1.403 0.005 . 1 . . . . . . . . 5345 2 679 . 2 1 59 59 LYS CD C 13 29.500 0.005 . 1 . . . . . . . . 5345 2 680 . 2 1 59 59 LYS HD3 H 1 1.590 0.005 . 1 . . . . . . . . 5345 2 681 . 2 1 59 59 LYS HD2 H 1 1.590 0.005 . 1 . . . . . . . . 5345 2 682 . 2 1 59 59 LYS CE C 13 42.200 0.005 . 1 . . . . . . . . 5345 2 683 . 2 1 59 59 LYS HE3 H 1 2.947 0.005 . 1 . . . . . . . . 5345 2 684 . 2 1 59 59 LYS HE2 H 1 2.947 0.005 . 1 . . . . . . . . 5345 2 685 . 2 1 59 59 LYS C C 13 176.326 0.005 . 1 . . . . . . . . 5345 2 686 . 2 1 60 60 GLN N N 15 122.892 0.005 . 1 . . . . . . . . 5345 2 687 . 2 1 60 60 GLN H H 1 8.365 0.005 . 1 . . . . . . . . 5345 2 688 . 2 1 60 60 GLN CA C 13 55.800 0.005 . 1 . . . . . . . . 5345 2 689 . 2 1 60 60 GLN HA H 1 4.350 0.005 . 1 . . . . . . . . 5345 2 690 . 2 1 60 60 GLN CB C 13 29.800 0.005 . 1 . . . . . . . . 5345 2 691 . 2 1 60 60 GLN HB3 H 1 1.970 0.005 . 2 . . . . . . . . 5345 2 692 . 2 1 60 60 GLN HB2 H 1 2.050 0.005 . 2 . . . . . . . . 5345 2 693 . 2 1 60 60 GLN CG C 13 33.600 0.005 . 1 . . . . . . . . 5345 2 694 . 2 1 60 60 GLN HG3 H 1 2.360 0.005 . 1 . . . . . . . . 5345 2 695 . 2 1 60 60 GLN HG2 H 1 2.360 0.005 . 1 . . . . . . . . 5345 2 696 . 2 1 60 60 GLN NE2 N 15 112.200 0.005 . 1 . . . . . . . . 5345 2 697 . 2 1 60 60 GLN HE21 H 1 6.700 0.005 . 2 . . . . . . . . 5345 2 698 . 2 1 60 60 GLN HE22 H 1 7.400 0.005 . 2 . . . . . . . . 5345 2 699 . 2 1 61 61 SER N N 15 117.700 0.005 . 1 . . . . . . . . 5345 2 700 . 2 1 61 61 SER H H 1 8.228 0.005 . 1 . . . . . . . . 5345 2 701 . 2 1 61 61 SER CA C 13 55.400 0.005 . 1 . . . . . . . . 5345 2 702 . 2 1 61 61 SER HA H 1 4.420 0.005 . 1 . . . . . . . . 5345 2 703 . 2 1 61 61 SER CB C 13 63.700 0.005 . 1 . . . . . . . . 5345 2 704 . 2 1 61 61 SER HB3 H 1 3.750 0.005 . 1 . . . . . . . . 5345 2 705 . 2 1 61 61 SER HB2 H 1 3.750 0.005 . 1 . . . . . . . . 5345 2 706 . 2 1 62 62 LEU N N 15 130.000 0.005 . 1 . . . . . . . . 5345 2 707 . 2 1 62 62 LEU H H 1 7.774 0.005 . 1 . . . . . . . . 5345 2 708 . 2 1 62 62 LEU CA C 13 56.500 0.005 . 1 . . . . . . . . 5345 2 709 . 2 1 62 62 LEU HA H 1 4.130 0.005 . 1 . . . . . . . . 5345 2 710 . 2 1 62 62 LEU CB C 13 43.500 0.005 . 1 . . . . . . . . 5345 2 711 . 2 1 62 62 LEU HB3 H 1 3.740 0.005 . 1 . . . . . . . . 5345 2 712 . 2 1 62 62 LEU HB2 H 1 3.740 0.005 . 1 . . . . . . . . 5345 2 713 . 2 1 62 62 LEU CG C 13 27.200 0.005 . 1 . . . . . . . . 5345 2 714 . 2 1 62 62 LEU HG H 1 1.400 0.005 . 1 . . . . . . . . 5345 2 715 . 2 1 62 62 LEU CD1 C 13 25.200 0.005 . 1 . . . . . . . . 5345 2 716 . 2 1 62 62 LEU HD11 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 717 . 2 1 62 62 LEU HD12 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 718 . 2 1 62 62 LEU HD13 H 1 0.870 0.005 . 2 . . . . . . . . 5345 2 719 . 2 1 62 62 LEU CD2 C 13 23.600 0.005 . 1 . . . . . . . . 5345 2 720 . 2 1 62 62 LEU HD21 H 1 0.830 0.005 . 2 . . . . . . . . 5345 2 721 . 2 1 62 62 LEU HD22 H 1 0.830 0.005 . 2 . . . . . . . . 5345 2 722 . 2 1 62 62 LEU HD23 H 1 0.830 0.005 . 2 . . . . . . . . 5345 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5345 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5345 3 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 . 3 2 1 1 DG H5' H 1 3.622 0.005 . 1 . . . . . . . . 5345 3 2 . 3 2 1 1 DG H5'' H 1 3.622 0.005 . 1 . . . . . . . . 5345 3 3 . 3 2 1 1 DG H4' H 1 4.104 0.005 . 1 . . . . . . . . 5345 3 4 . 3 2 1 1 DG H3' H 1 4.755 0.005 . 1 . . . . . . . . 5345 3 5 . 3 2 1 1 DG H2' H 1 2.328 0.005 . 1 . . . . . . . . 5345 3 6 . 3 2 1 1 DG H2'' H 1 2.577 0.005 . 1 . . . . . . . . 5345 3 7 . 3 2 1 1 DG H1' H 1 5.487 0.005 . 1 . . . . . . . . 5345 3 8 . 3 2 1 1 DG H8 H 1 7.736 0.005 . 1 . . . . . . . . 5345 3 9 . 3 2 2 2 DA H4' H 1 4.400 0.005 . 1 . . . . . . . . 5345 3 10 . 3 2 2 2 DA H3' H 1 5.000 0.005 . 1 . . . . . . . . 5345 3 11 . 3 2 2 2 DA H2' H 1 2.690 0.005 . 1 . . . . . . . . 5345 3 12 . 3 2 2 2 DA H2'' H 1 2.950 0.005 . 1 . . . . . . . . 5345 3 13 . 3 2 2 2 DA H1' H 1 5.940 0.005 . 1 . . . . . . . . 5345 3 14 . 3 2 2 2 DA H8 H 1 8.123 0.005 . 1 . . . . . . . . 5345 3 15 . 3 2 2 2 DA H2 H 1 7.368 0.005 . 1 . . . . . . . . 5345 3 16 . 3 2 3 3 DA H5'' H 1 4.100 0.005 . 1 . . . . . . . . 5345 3 17 . 3 2 3 3 DA H4' H 1 4.478 0.005 . 1 . . . . . . . . 5345 3 18 . 3 2 3 3 DA H3' H 1 5.090 0.005 . 1 . . . . . . . . 5345 3 19 . 3 2 3 3 DA H2' H 1 2.290 0.005 . 1 . . . . . . . . 5345 3 20 . 3 2 3 3 DA H2'' H 1 2.660 0.005 . 1 . . . . . . . . 5345 3 21 . 3 2 3 3 DA H1' H 1 6.160 0.005 . 1 . . . . . . . . 5345 3 22 . 3 2 3 3 DA H8 H 1 8.002 0.005 . 1 . . . . . . . . 5345 3 23 . 3 2 3 3 DA H2 H 1 7.630 0.005 . 1 . . . . . . . . 5345 3 24 . 3 2 4 4 DT H3' H 1 4.920 0.005 . 1 . . . . . . . . 5345 3 25 . 3 2 4 4 DT H2' H 1 1.760 0.005 . 1 . . . . . . . . 5345 3 26 . 3 2 4 4 DT H2'' H 1 2.770 0.005 . 1 . . . . . . . . 5345 3 27 . 3 2 4 4 DT H1' H 1 5.808 0.005 . 1 . . . . . . . . 5345 3 28 . 3 2 4 4 DT H3 H 1 13.820 0.005 . 1 . . . . . . . . 5345 3 29 . 3 2 4 4 DT H71 H 1 0.663 0.005 . 1 . . . . . . . . 5345 3 30 . 3 2 4 4 DT H72 H 1 0.663 0.005 . 1 . . . . . . . . 5345 3 31 . 3 2 4 4 DT H73 H 1 0.663 0.005 . 1 . . . . . . . . 5345 3 32 . 3 2 4 4 DT H6 H 1 6.435 0.005 . 1 . . . . . . . . 5345 3 33 . 3 2 5 5 DT H4' H 1 3.920 0.005 . 1 . . . . . . . . 5345 3 34 . 3 2 5 5 DT H3' H 1 4.810 0.005 . 1 . . . . . . . . 5345 3 35 . 3 2 5 5 DT H2' H 1 2.050 0.005 . 1 . . . . . . . . 5345 3 36 . 3 2 5 5 DT H2'' H 1 2.360 0.005 . 1 . . . . . . . . 5345 3 37 . 3 2 5 5 DT H1' H 1 5.930 0.005 . 1 . . . . . . . . 5345 3 38 . 3 2 5 5 DT H3 H 1 13.610 0.005 . 1 . . . . . . . . 5345 3 39 . 3 2 5 5 DT H71 H 1 1.428 0.005 . 1 . . . . . . . . 5345 3 40 . 3 2 5 5 DT H72 H 1 1.428 0.005 . 1 . . . . . . . . 5345 3 41 . 3 2 5 5 DT H73 H 1 1.428 0.005 . 1 . . . . . . . . 5345 3 42 . 3 2 5 5 DT H6 H 1 7.350 0.005 . 1 . . . . . . . . 5345 3 43 . 3 2 6 6 DG H3' H 1 4.934 0.005 . 1 . . . . . . . . 5345 3 44 . 3 2 6 6 DG H2' H 1 2.240 0.005 . 1 . . . . . . . . 5345 3 45 . 3 2 6 6 DG H2'' H 1 2.700 0.005 . 1 . . . . . . . . 5345 3 46 . 3 2 6 6 DG H1' H 1 5.959 0.005 . 1 . . . . . . . . 5345 3 47 . 3 2 6 6 DG H8 H 1 7.540 0.005 . 1 . . . . . . . . 5345 3 48 . 3 2 6 6 DG H1 H 1 12.105 0.005 . 1 . . . . . . . . 5345 3 49 . 3 2 7 7 DT H4' H 1 4.240 0.005 . 1 . . . . . . . . 5345 3 50 . 3 2 7 7 DT H3' H 1 4.950 0.005 . 1 . . . . . . . . 5345 3 51 . 3 2 7 7 DT H2' H 1 2.090 0.005 . 1 . . . . . . . . 5345 3 52 . 3 2 7 7 DT H2'' H 1 2.410 0.005 . 1 . . . . . . . . 5345 3 53 . 3 2 7 7 DT H1' H 1 5.810 0.005 . 1 . . . . . . . . 5345 3 54 . 3 2 7 7 DT H3 H 1 12.950 0.005 . 1 . . . . . . . . 5345 3 55 . 3 2 7 7 DT H71 H 1 0.689 0.005 . 1 . . . . . . . . 5345 3 56 . 3 2 7 7 DT H72 H 1 0.689 0.005 . 1 . . . . . . . . 5345 3 57 . 3 2 7 7 DT H73 H 1 0.689 0.005 . 1 . . . . . . . . 5345 3 58 . 3 2 7 7 DT H6 H 1 6.967 0.005 . 1 . . . . . . . . 5345 3 59 . 3 2 8 8 DG H3' H 1 4.890 0.005 . 1 . . . . . . . . 5345 3 60 . 3 2 8 8 DG H2' H 1 2.670 0.005 . 1 . . . . . . . . 5345 3 61 . 3 2 8 8 DG H2'' H 1 2.950 0.005 . 1 . . . . . . . . 5345 3 62 . 3 2 8 8 DG H1' H 1 5.987 0.005 . 1 . . . . . . . . 5345 3 63 . 3 2 8 8 DG H8 H 1 7.896 0.005 . 1 . . . . . . . . 5345 3 64 . 3 2 8 8 DG H21 H 1 7.450 0.005 . 1 . . . . . . . . 5345 3 65 . 3 2 8 8 DG H22 H 1 7.450 0.005 . 1 . . . . . . . . 5345 3 66 . 3 2 8 8 DG H1 H 1 12.530 0.005 . 1 . . . . . . . . 5345 3 67 . 3 2 9 9 DA H3' H 1 4.930 0.005 . 1 . . . . . . . . 5345 3 68 . 3 2 9 9 DA H2' H 1 2.290 0.005 . 1 . . . . . . . . 5345 3 69 . 3 2 9 9 DA H2'' H 1 2.710 0.005 . 1 . . . . . . . . 5345 3 70 . 3 2 9 9 DA H1' H 1 5.840 0.005 . 1 . . . . . . . . 5345 3 71 . 3 2 9 9 DA H8 H 1 7.680 0.005 . 1 . . . . . . . . 5345 3 72 . 3 2 9 9 DA H2 H 1 7.560 0.005 . 1 . . . . . . . . 5345 3 73 . 3 2 10 10 DG H2' H 1 2.250 0.005 . 1 . . . . . . . . 5345 3 74 . 3 2 10 10 DG H2'' H 1 2.250 0.005 . 1 . . . . . . . . 5345 3 75 . 3 2 10 10 DG H1' H 1 5.540 0.005 . 1 . . . . . . . . 5345 3 76 . 3 2 10 10 DG H8 H 1 7.320 0.005 . 1 . . . . . . . . 5345 3 77 . 3 2 10 10 DG H1 H 1 13.050 0.005 . 1 . . . . . . . . 5345 3 78 . 3 2 11 11 DC H4' H 1 3.901 0.005 . 1 . . . . . . . . 5345 3 79 . 3 2 11 11 DC H3' H 1 4.810 0.005 . 1 . . . . . . . . 5345 3 80 . 3 2 11 11 DC H2' H 1 1.190 0.005 . 1 . . . . . . . . 5345 3 81 . 3 2 11 11 DC H2'' H 1 2.170 0.005 . 1 . . . . . . . . 5345 3 82 . 3 2 11 11 DC H1' H 1 6.317 0.005 . 1 . . . . . . . . 5345 3 83 . 3 2 11 11 DC H41 H 1 5.500 0.005 . 2 . . . . . . . . 5345 3 84 . 3 2 11 11 DC H42 H 1 8.060 0.005 . 2 . . . . . . . . 5345 3 85 . 3 2 11 11 DC H5 H 1 5.355 0.005 . 1 . . . . . . . . 5345 3 86 . 3 2 11 11 DC H6 H 1 6.740 0.005 . 1 . . . . . . . . 5345 3 87 . 3 2 12 12 DG H4' H 1 3.970 0.005 . 1 . . . . . . . . 5345 3 88 . 3 2 12 12 DG H3' H 1 4.960 0.005 . 1 . . . . . . . . 5345 3 89 . 3 2 12 12 DG H2' H 1 2.150 0.005 . 1 . . . . . . . . 5345 3 90 . 3 2 12 12 DG H2'' H 1 2.500 0.005 . 1 . . . . . . . . 5345 3 91 . 3 2 12 12 DG H1' H 1 6.140 0.005 . 1 . . . . . . . . 5345 3 92 . 3 2 12 12 DG H8 H 1 8.180 0.005 . 1 . . . . . . . . 5345 3 93 . 3 2 12 12 DG H21 H 1 5.350 0.005 . 2 . . . . . . . . 5345 3 94 . 3 2 12 12 DG H22 H 1 8.060 0.005 . 2 . . . . . . . . 5345 3 95 . 3 2 12 12 DG H1 H 1 13.050 0.005 . 1 . . . . . . . . 5345 3 96 . 3 2 13 13 DG H5' H 1 3.950 0.005 . 1 . . . . . . . . 5345 3 97 . 3 2 13 13 DG H5'' H 1 4.050 0.005 . 1 . . . . . . . . 5345 3 98 . 3 2 13 13 DG H4' H 1 4.040 0.005 . 1 . . . . . . . . 5345 3 99 . 3 2 13 13 DG H3' H 1 4.812 0.005 . 1 . . . . . . . . 5345 3 100 . 3 2 13 13 DG H2' H 1 2.070 0.005 . 1 . . . . . . . . 5345 3 101 . 3 2 13 13 DG H2'' H 1 2.380 0.005 . 1 . . . . . . . . 5345 3 102 . 3 2 13 13 DG H1' H 1 5.580 0.005 . 1 . . . . . . . . 5345 3 103 . 3 2 13 13 DG H8 H 1 8.050 0.005 . 1 . . . . . . . . 5345 3 104 . 3 2 13 13 DG H21 H 1 5.210 0.005 . 2 . . . . . . . . 5345 3 105 . 3 2 13 13 DG H22 H 1 8.150 0.005 . 2 . . . . . . . . 5345 3 106 . 3 2 13 13 DG H1 H 1 13.350 0.005 . 1 . . . . . . . . 5345 3 107 . 3 2 14 14 DA H5' H 1 3.750 0.005 . 1 . . . . . . . . 5345 3 108 . 3 2 14 14 DA H5'' H 1 3.566 0.005 . 1 . . . . . . . . 5345 3 109 . 3 2 14 14 DA H4' H 1 4.140 0.005 . 1 . . . . . . . . 5345 3 110 . 3 2 14 14 DA H3' H 1 4.830 0.005 . 1 . . . . . . . . 5345 3 111 . 3 2 14 14 DA H2' H 1 2.198 0.005 . 1 . . . . . . . . 5345 3 112 . 3 2 14 14 DA H2'' H 1 2.914 0.005 . 1 . . . . . . . . 5345 3 113 . 3 2 14 14 DA H1' H 1 6.170 0.005 . 1 . . . . . . . . 5345 3 114 . 3 2 14 14 DA H8 H 1 8.181 0.005 . 1 . . . . . . . . 5345 3 115 . 3 2 14 14 DA H2 H 1 7.300 0.005 . 1 . . . . . . . . 5345 3 116 . 3 2 15 15 DT H3' H 1 4.950 0.005 . 1 . . . . . . . . 5345 3 117 . 3 2 15 15 DT H2' H 1 2.036 0.005 . 1 . . . . . . . . 5345 3 118 . 3 2 15 15 DT H2'' H 1 2.362 0.005 . 1 . . . . . . . . 5345 3 119 . 3 2 15 15 DT H1' H 1 5.630 0.005 . 1 . . . . . . . . 5345 3 120 . 3 2 15 15 DT H3 H 1 4.791 0.005 . 1 . . . . . . . . 5345 3 121 . 3 2 15 15 DT H71 H 1 1.282 0.005 . 1 . . . . . . . . 5345 3 122 . 3 2 15 15 DT H72 H 1 1.282 0.005 . 1 . . . . . . . . 5345 3 123 . 3 2 15 15 DT H73 H 1 1.282 0.005 . 1 . . . . . . . . 5345 3 124 . 3 2 15 15 DT H6 H 1 6.937 0.005 . 1 . . . . . . . . 5345 3 125 . 3 2 16 16 DA H4' H 1 4.450 0.005 . 1 . . . . . . . . 5345 3 126 . 3 2 16 16 DA H3' H 1 4.880 0.005 . 1 . . . . . . . . 5345 3 127 . 3 2 16 16 DA H2' H 1 2.680 0.005 . 1 . . . . . . . . 5345 3 128 . 3 2 16 16 DA H2'' H 1 2.850 0.005 . 1 . . . . . . . . 5345 3 129 . 3 2 16 16 DA H1' H 1 6.140 0.005 . 1 . . . . . . . . 5345 3 130 . 3 2 16 16 DA H8 H 1 7.920 0.005 . 1 . . . . . . . . 5345 3 131 . 3 2 16 16 DA H2 H 1 7.580 0.005 . 1 . . . . . . . . 5345 3 132 . 3 2 17 17 DA H3' H 1 4.860 0.005 . 1 . . . . . . . . 5345 3 133 . 3 2 17 17 DA H2' H 1 2.550 0.005 . 1 . . . . . . . . 5345 3 134 . 3 2 17 17 DA H2'' H 1 2.960 0.005 . 1 . . . . . . . . 5345 3 135 . 3 2 17 17 DA H1' H 1 6.230 0.005 . 1 . . . . . . . . 5345 3 136 . 3 2 17 17 DA H8 H 1 7.950 0.005 . 1 . . . . . . . . 5345 3 137 . 3 2 17 17 DA H2 H 1 7.340 0.005 . 1 . . . . . . . . 5345 3 138 . 3 2 18 18 DC H3' H 1 4.790 0.005 . 1 . . . . . . . . 5345 3 139 . 3 2 18 18 DC H2' H 1 2.140 0.005 . 1 . . . . . . . . 5345 3 140 . 3 2 18 18 DC H2'' H 1 2.350 0.005 . 1 . . . . . . . . 5345 3 141 . 3 2 18 18 DC H1' H 1 5.950 0.005 . 1 . . . . . . . . 5345 3 142 . 3 2 18 18 DC H5 H 1 5.460 0.005 . 1 . . . . . . . . 5345 3 143 . 3 2 18 18 DC H6 H 1 7.450 0.005 . 1 . . . . . . . . 5345 3 144 . 3 2 19 19 DA H3' H 1 4.980 0.005 . 1 . . . . . . . . 5345 3 145 . 3 2 19 19 DA H2' H 1 2.340 0.005 . 1 . . . . . . . . 5345 3 146 . 3 2 19 19 DA H2'' H 1 2.880 0.005 . 1 . . . . . . . . 5345 3 147 . 3 2 19 19 DA H1' H 1 6.210 0.005 . 1 . . . . . . . . 5345 3 148 . 3 2 19 19 DA H8 H 1 7.910 0.005 . 1 . . . . . . . . 5345 3 149 . 3 2 20 20 DA H3' H 1 4.940 0.005 . 1 . . . . . . . . 5345 3 150 . 3 2 20 20 DA H2' H 1 2.555 0.005 . 1 . . . . . . . . 5345 3 151 . 3 2 20 20 DA H2'' H 1 2.883 0.005 . 1 . . . . . . . . 5345 3 152 . 3 2 20 20 DA H1' H 1 6.194 0.005 . 1 . . . . . . . . 5345 3 153 . 3 2 20 20 DA H8 H 1 8.090 0.005 . 1 . . . . . . . . 5345 3 154 . 3 2 21 21 DT H2' H 1 2.025 0.005 . 1 . . . . . . . . 5345 3 155 . 3 2 21 21 DT H2'' H 1 2.526 0.005 . 1 . . . . . . . . 5345 3 156 . 3 2 21 21 DT H1' H 1 5.850 0.005 . 1 . . . . . . . . 5345 3 157 . 3 2 21 21 DT H71 H 1 1.252 0.005 . 1 . . . . . . . . 5345 3 158 . 3 2 21 21 DT H72 H 1 1.252 0.005 . 1 . . . . . . . . 5345 3 159 . 3 2 21 21 DT H73 H 1 1.252 0.005 . 1 . . . . . . . . 5345 3 160 . 3 2 21 21 DT H6 H 1 7.140 0.005 . 1 . . . . . . . . 5345 3 161 . 3 2 22 22 DT H4' H 1 4.150 0.005 . 1 . . . . . . . . 5345 3 162 . 3 2 22 22 DT H3' H 1 4.810 0.005 . 1 . . . . . . . . 5345 3 163 . 3 2 22 22 DT H2' H 1 2.220 0.005 . 1 . . . . . . . . 5345 3 164 . 3 2 22 22 DT H2'' H 1 2.460 0.005 . 1 . . . . . . . . 5345 3 165 . 3 2 22 22 DT H1' H 1 6.190 0.005 . 1 . . . . . . . . 5345 3 166 . 3 2 22 22 DT H71 H 1 1.608 0.005 . 1 . . . . . . . . 5345 3 167 . 3 2 22 22 DT H72 H 1 1.608 0.005 . 1 . . . . . . . . 5345 3 168 . 3 2 22 22 DT H73 H 1 1.608 0.005 . 1 . . . . . . . . 5345 3 169 . 3 2 22 22 DT H6 H 1 7.432 0.005 . 1 . . . . . . . . 5345 3 170 . 3 2 23 23 DT H2' H 1 2.220 0.005 . 1 . . . . . . . . 5345 3 171 . 3 2 23 23 DT H2'' H 1 2.220 0.005 . 1 . . . . . . . . 5345 3 172 . 3 2 23 23 DT H1' H 1 6.040 0.005 . 1 . . . . . . . . 5345 3 stop_ save_ save_chemical_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 5345 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5345 4 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 . 4 3 1 1 DA H3' H 1 4.920 0.005 . 1 . . . . . . . . 5345 4 2 . 4 3 1 1 DA H2' H 1 2.450 0.005 . 1 . . . . . . . . 5345 4 3 . 4 3 1 1 DA H2'' H 1 2.580 0.005 . 1 . . . . . . . . 5345 4 4 . 4 3 1 1 DA H1' H 1 5.790 0.005 . 1 . . . . . . . . 5345 4 5 . 4 3 1 1 DA H8 H 1 7.820 0.005 . 1 . . . . . . . . 5345 4 6 . 4 3 2 2 DA H3' H 1 6.040 0.005 . 1 . . . . . . . . 5345 4 7 . 4 3 2 2 DA H2' H 1 2.700 0.005 . 1 . . . . . . . . 5345 4 8 . 4 3 2 2 DA H2'' H 1 3.050 0.005 . 1 . . . . . . . . 5345 4 9 . 4 3 2 2 DA H1' H 1 5.820 0.005 . 1 . . . . . . . . 5345 4 10 . 4 3 2 2 DA H8 H 1 8.180 0.005 . 1 . . . . . . . . 5345 4 11 . 4 3 3 3 DA H3' H 1 4.970 0.005 . 1 . . . . . . . . 5345 4 12 . 4 3 3 3 DA H2' H 1 2.275 0.005 . 1 . . . . . . . . 5345 4 13 . 4 3 3 3 DA H2'' H 1 2.662 0.005 . 1 . . . . . . . . 5345 4 14 . 4 3 3 3 DA H1' H 1 6.167 0.005 . 1 . . . . . . . . 5345 4 15 . 4 3 3 3 DA H8 H 1 8.016 0.005 . 1 . . . . . . . . 5345 4 16 . 4 3 4 4 DT H4' H 1 4.160 0.005 . 1 . . . . . . . . 5345 4 17 . 4 3 4 4 DT H3' H 1 4.817 0.005 . 1 . . . . . . . . 5345 4 18 . 4 3 4 4 DT H2' H 1 1.820 0.005 . 1 . . . . . . . . 5345 4 19 . 4 3 4 4 DT H2'' H 1 2.650 0.005 . 1 . . . . . . . . 5345 4 20 . 4 3 4 4 DT H1' H 1 5.800 0.005 . 1 . . . . . . . . 5345 4 21 . 4 3 4 4 DT H3 H 1 13.860 0.005 . 1 . . . . . . . . 5345 4 22 . 4 3 4 4 DT H71 H 1 0.810 0.005 . 1 . . . . . . . . 5345 4 23 . 4 3 4 4 DT H72 H 1 0.810 0.005 . 1 . . . . . . . . 5345 4 24 . 4 3 4 4 DT H73 H 1 0.810 0.005 . 1 . . . . . . . . 5345 4 25 . 4 3 4 4 DT H6 H 1 6.456 0.005 . 1 . . . . . . . . 5345 4 26 . 4 3 5 5 DT H3' H 1 4.720 0.005 . 1 . . . . . . . . 5345 4 27 . 4 3 5 5 DT H2' H 1 2.110 0.005 . 1 . . . . . . . . 5345 4 28 . 4 3 5 5 DT H2'' H 1 2.420 0.005 . 1 . . . . . . . . 5345 4 29 . 4 3 5 5 DT H1' H 1 5.953 0.005 . 1 . . . . . . . . 5345 4 30 . 4 3 5 5 DT H3 H 1 13.570 0.005 . 1 . . . . . . . . 5345 4 31 . 4 3 5 5 DT H71 H 1 1.442 0.005 . 1 . . . . . . . . 5345 4 32 . 4 3 5 5 DT H72 H 1 1.442 0.005 . 1 . . . . . . . . 5345 4 33 . 4 3 5 5 DT H73 H 1 1.442 0.005 . 1 . . . . . . . . 5345 4 34 . 4 3 5 5 DT H6 H 1 7.531 0.005 . 1 . . . . . . . . 5345 4 35 . 4 3 6 6 DG H3' H 1 4.910 0.005 . 1 . . . . . . . . 5345 4 36 . 4 3 6 6 DG H2' H 1 2.324 0.005 . 1 . . . . . . . . 5345 4 37 . 4 3 6 6 DG H2'' H 1 2.813 0.005 . 1 . . . . . . . . 5345 4 38 . 4 3 6 6 DG H1' H 1 5.830 0.005 . 1 . . . . . . . . 5345 4 39 . 4 3 6 6 DG H8 H 1 7.290 0.005 . 1 . . . . . . . . 5345 4 40 . 4 3 6 6 DG H1 H 1 12.200 0.005 . 1 . . . . . . . . 5345 4 41 . 4 3 7 7 DT H3' H 1 4.890 0.005 . 1 . . . . . . . . 5345 4 42 . 4 3 7 7 DT H2' H 1 2.380 0.005 . 1 . . . . . . . . 5345 4 43 . 4 3 7 7 DT H2'' H 1 2.740 0.005 . 1 . . . . . . . . 5345 4 44 . 4 3 7 7 DT H1' H 1 5.920 0.005 . 1 . . . . . . . . 5345 4 45 . 4 3 7 7 DT H3 H 1 13.100 0.005 . 1 . . . . . . . . 5345 4 46 . 4 3 7 7 DT H71 H 1 1.075 0.005 . 1 . . . . . . . . 5345 4 47 . 4 3 7 7 DT H72 H 1 1.075 0.005 . 1 . . . . . . . . 5345 4 48 . 4 3 7 7 DT H73 H 1 1.075 0.005 . 1 . . . . . . . . 5345 4 49 . 4 3 7 7 DT H6 H 1 7.100 0.005 . 1 . . . . . . . . 5345 4 50 . 4 3 8 8 DT H3' H 1 4.980 0.005 . 1 . . . . . . . . 5345 4 51 . 4 3 8 8 DT H2' H 1 1.940 0.005 . 1 . . . . . . . . 5345 4 52 . 4 3 8 8 DT H2'' H 1 2.560 0.005 . 1 . . . . . . . . 5345 4 53 . 4 3 8 8 DT H1' H 1 5.780 0.005 . 1 . . . . . . . . 5345 4 54 . 4 3 8 8 DT H3 H 1 12.830 0.005 . 1 . . . . . . . . 5345 4 55 . 4 3 8 8 DT H71 H 1 1.694 0.005 . 1 . . . . . . . . 5345 4 56 . 4 3 8 8 DT H72 H 1 1.694 0.005 . 1 . . . . . . . . 5345 4 57 . 4 3 8 8 DT H73 H 1 1.694 0.005 . 1 . . . . . . . . 5345 4 58 . 4 3 8 8 DT H6 H 1 7.354 0.005 . 1 . . . . . . . . 5345 4 59 . 4 3 9 9 DA H3' H 1 4.870 0.005 . 1 . . . . . . . . 5345 4 60 . 4 3 9 9 DA H2' H 1 2.513 0.005 . 1 . . . . . . . . 5345 4 61 . 4 3 9 9 DA H2'' H 1 2.814 0.005 . 1 . . . . . . . . 5345 4 62 . 4 3 9 9 DA H1' H 1 6.136 0.005 . 1 . . . . . . . . 5345 4 63 . 4 3 9 9 DA H8 H 1 8.042 0.005 . 1 . . . . . . . . 5345 4 64 . 4 3 9 9 DA H2 H 1 7.530 0.005 . 1 . . . . . . . . 5345 4 65 . 4 3 10 10 DT H4' H 1 4.160 0.005 . 1 . . . . . . . . 5345 4 66 . 4 3 10 10 DT H3' H 1 4.720 0.005 . 1 . . . . . . . . 5345 4 67 . 4 3 10 10 DT H2' H 1 1.940 0.005 . 1 . . . . . . . . 5345 4 68 . 4 3 10 10 DT H2'' H 1 2.240 0.005 . 1 . . . . . . . . 5345 4 69 . 4 3 10 10 DT H1' H 1 5.960 0.005 . 1 . . . . . . . . 5345 4 70 . 4 3 10 10 DT H3 H 1 13.400 0.005 . 1 . . . . . . . . 5345 4 71 . 4 3 10 10 DT H71 H 1 1.309 0.005 . 1 . . . . . . . . 5345 4 72 . 4 3 10 10 DT H72 H 1 1.309 0.005 . 1 . . . . . . . . 5345 4 73 . 4 3 10 10 DT H73 H 1 1.309 0.005 . 1 . . . . . . . . 5345 4 74 . 4 3 10 10 DT H6 H 1 7.086 0.005 . 1 . . . . . . . . 5345 4 75 . 4 3 11 11 DC H2' H 1 1.720 0.005 . 1 . . . . . . . . 5345 4 76 . 4 3 11 11 DC H2'' H 1 1.970 0.005 . 1 . . . . . . . . 5345 4 77 . 4 3 11 11 DC H1' H 1 6.050 0.005 . 1 . . . . . . . . 5345 4 78 . 4 3 11 11 DC H41 H 1 5.430 0.005 . 2 . . . . . . . . 5345 4 79 . 4 3 11 11 DC H42 H 1 6.890 0.005 . 2 . . . . . . . . 5345 4 80 . 4 3 11 11 DC H5 H 1 5.350 0.005 . 1 . . . . . . . . 5345 4 81 . 4 3 11 11 DC H6 H 1 6.780 0.005 . 1 . . . . . . . . 5345 4 82 . 4 3 12 12 DC H5' H 1 4.180 0.005 . 1 . . . . . . . . 5345 4 83 . 4 3 12 12 DC H5'' H 1 4.180 0.005 . 1 . . . . . . . . 5345 4 84 . 4 3 12 12 DC H4' H 1 3.975 0.005 . 1 . . . . . . . . 5345 4 85 . 4 3 12 12 DC H3' H 1 4.736 0.005 . 1 . . . . . . . . 5345 4 86 . 4 3 12 12 DC H2' H 1 1.020 0.005 . 1 . . . . . . . . 5345 4 87 . 4 3 12 12 DC H2'' H 1 1.930 0.005 . 1 . . . . . . . . 5345 4 88 . 4 3 12 12 DC H1' H 1 6.200 0.005 . 1 . . . . . . . . 5345 4 89 . 4 3 12 12 DC H41 H 1 5.550 0.005 . 2 . . . . . . . . 5345 4 90 . 4 3 12 12 DC H42 H 1 7.950 0.005 . 2 . . . . . . . . 5345 4 91 . 4 3 12 12 DC H5 H 1 5.426 0.005 . 1 . . . . . . . . 5345 4 92 . 4 3 12 12 DC H6 H 1 6.735 0.005 . 1 . . . . . . . . 5345 4 93 . 4 3 13 13 DG H4' H 1 4.120 0.005 . 1 . . . . . . . . 5345 4 94 . 4 3 13 13 DG H3' H 1 4.865 0.005 . 1 . . . . . . . . 5345 4 95 . 4 3 13 13 DG H2' H 1 2.110 0.005 . 1 . . . . . . . . 5345 4 96 . 4 3 13 13 DG H2'' H 1 2.810 0.005 . 1 . . . . . . . . 5345 4 97 . 4 3 13 13 DG H1' H 1 5.850 0.005 . 1 . . . . . . . . 5345 4 98 . 4 3 13 13 DG H8 H 1 8.062 0.005 . 1 . . . . . . . . 5345 4 99 . 4 3 13 13 DG H21 H 1 5.260 0.005 . 2 . . . . . . . . 5345 4 100 . 4 3 13 13 DG H22 H 1 8.100 0.005 . 2 . . . . . . . . 5345 4 101 . 4 3 13 13 DG H1 H 1 13.270 0.005 . 1 . . . . . . . . 5345 4 102 . 4 3 14 14 DC H5' H 1 3.980 0.005 . 1 . . . . . . . . 5345 4 103 . 4 3 14 14 DC H5'' H 1 3.980 0.005 . 1 . . . . . . . . 5345 4 104 . 4 3 14 14 DC H4' H 1 3.656 0.005 . 1 . . . . . . . . 5345 4 105 . 4 3 14 14 DC H3' H 1 4.104 0.005 . 1 . . . . . . . . 5345 4 106 . 4 3 14 14 DC H2' H 1 2.000 0.005 . 1 . . . . . . . . 5345 4 107 . 4 3 14 14 DC H2'' H 1 2.120 0.005 . 1 . . . . . . . . 5345 4 108 . 4 3 14 14 DC H1' H 1 5.486 0.005 . 1 . . . . . . . . 5345 4 109 . 4 3 14 14 DC H41 H 1 6.040 0.005 . 2 . . . . . . . . 5345 4 110 . 4 3 14 14 DC H42 H 1 7.890 0.005 . 2 . . . . . . . . 5345 4 111 . 4 3 14 14 DC H5 H 1 4.860 0.005 . 1 . . . . . . . . 5345 4 112 . 4 3 14 14 DC H6 H 1 6.910 0.005 . 1 . . . . . . . . 5345 4 113 . 4 3 15 15 DT H5' H 1 4.020 0.005 . 1 . . . . . . . . 5345 4 114 . 4 3 15 15 DT H5'' H 1 4.020 0.005 . 1 . . . . . . . . 5345 4 115 . 4 3 15 15 DT H4' H 1 3.800 0.005 . 1 . . . . . . . . 5345 4 116 . 4 3 15 15 DT H3' H 1 4.790 0.005 . 1 . . . . . . . . 5345 4 117 . 4 3 15 15 DT H2' H 1 2.080 0.005 . 1 . . . . . . . . 5345 4 118 . 4 3 15 15 DT H2'' H 1 2.610 0.005 . 1 . . . . . . . . 5345 4 119 . 4 3 15 15 DT H1' H 1 5.960 0.005 . 1 . . . . . . . . 5345 4 120 . 4 3 15 15 DT H3 H 1 13.250 0.005 . 1 . . . . . . . . 5345 4 121 . 4 3 15 15 DT H71 H 1 1.553 0.005 . 1 . . . . . . . . 5345 4 122 . 4 3 15 15 DT H72 H 1 1.553 0.005 . 1 . . . . . . . . 5345 4 123 . 4 3 15 15 DT H73 H 1 1.553 0.005 . 1 . . . . . . . . 5345 4 124 . 4 3 15 15 DT H6 H 1 7.350 0.005 . 1 . . . . . . . . 5345 4 125 . 4 3 16 16 DC H4' H 1 4.050 0.005 . 1 . . . . . . . . 5345 4 126 . 4 3 16 16 DC H3' H 1 4.760 0.005 . 1 . . . . . . . . 5345 4 127 . 4 3 16 16 DC H2' H 1 1.450 0.005 . 1 . . . . . . . . 5345 4 128 . 4 3 16 16 DC H2'' H 1 2.100 0.005 . 1 . . . . . . . . 5345 4 129 . 4 3 16 16 DC H1' H 1 5.760 0.005 . 1 . . . . . . . . 5345 4 130 . 4 3 16 16 DC H41 H 1 6.540 0.005 . 2 . . . . . . . . 5345 4 131 . 4 3 16 16 DC H42 H 1 8.340 0.005 . 2 . . . . . . . . 5345 4 132 . 4 3 16 16 DC H5 H 1 5.790 0.005 . 1 . . . . . . . . 5345 4 133 . 4 3 16 16 DC H6 H 1 7.320 0.005 . 1 . . . . . . . . 5345 4 134 . 4 3 17 17 DA H4' H 1 4.290 0.005 . 1 . . . . . . . . 5345 4 135 . 4 3 17 17 DA H3' H 1 4.960 0.005 . 1 . . . . . . . . 5345 4 136 . 4 3 17 17 DA H2' H 1 2.590 0.005 . 1 . . . . . . . . 5345 4 137 . 4 3 17 17 DA H2'' H 1 2.810 0.005 . 1 . . . . . . . . 5345 4 138 . 4 3 17 17 DA H1' H 1 6.170 0.005 . 1 . . . . . . . . 5345 4 139 . 4 3 17 17 DA H8 H 1 8.140 0.005 . 1 . . . . . . . . 5345 4 140 . 4 3 17 17 DA H2 H 1 7.580 0.005 . 1 . . . . . . . . 5345 4 141 . 4 3 18 18 DC H4' H 1 4.030 0.005 . 1 . . . . . . . . 5345 4 142 . 4 3 18 18 DC H3' H 1 4.780 0.005 . 1 . . . . . . . . 5345 4 143 . 4 3 18 18 DC H2' H 1 1.980 0.005 . 1 . . . . . . . . 5345 4 144 . 4 3 18 18 DC H2'' H 1 2.310 0.005 . 1 . . . . . . . . 5345 4 145 . 4 3 18 18 DC H1' H 1 5.280 0.005 . 1 . . . . . . . . 5345 4 146 . 4 3 18 18 DC H41 H 1 6.410 0.005 . 2 . . . . . . . . 5345 4 147 . 4 3 18 18 DC H42 H 1 7.770 0.005 . 2 . . . . . . . . 5345 4 148 . 4 3 18 18 DC H5 H 1 5.350 0.005 . 1 . . . . . . . . 5345 4 149 . 4 3 18 18 DC H6 H 1 7.350 0.005 . 1 . . . . . . . . 5345 4 150 . 4 3 19 19 DA H4' H 1 4.280 0.005 . 1 . . . . . . . . 5345 4 151 . 4 3 19 19 DA H3' H 1 4.990 0.005 . 1 . . . . . . . . 5345 4 152 . 4 3 19 19 DA H2' H 1 2.620 0.005 . 1 . . . . . . . . 5345 4 153 . 4 3 19 19 DA H2'' H 1 2.980 0.005 . 1 . . . . . . . . 5345 4 154 . 4 3 19 19 DA H1' H 1 5.910 0.005 . 1 . . . . . . . . 5345 4 155 . 4 3 19 19 DA H8 H 1 8.070 0.005 . 1 . . . . . . . . 5345 4 156 . 4 3 19 19 DA H2 H 1 6.520 0.005 . 1 . . . . . . . . 5345 4 157 . 4 3 20 20 DA H4' H 1 4.240 0.005 . 1 . . . . . . . . 5345 4 158 . 4 3 20 20 DA H3' H 1 4.920 0.005 . 1 . . . . . . . . 5345 4 159 . 4 3 20 20 DA H2' H 1 2.430 0.005 . 1 . . . . . . . . 5345 4 160 . 4 3 20 20 DA H2'' H 1 2.920 0.005 . 1 . . . . . . . . 5345 4 161 . 4 3 20 20 DA H1' H 1 6.130 0.005 . 1 . . . . . . . . 5345 4 162 . 4 3 20 20 DA H8 H 1 8.008 0.005 . 1 . . . . . . . . 5345 4 163 . 4 3 20 20 DA H2 H 1 7.450 0.005 . 1 . . . . . . . . 5345 4 164 . 4 3 21 21 DT H4' H 1 4.190 0.005 . 1 . . . . . . . . 5345 4 165 . 4 3 21 21 DT H3' H 1 4.840 0.005 . 1 . . . . . . . . 5345 4 166 . 4 3 21 21 DT H2' H 1 1.940 0.005 . 1 . . . . . . . . 5345 4 167 . 4 3 21 21 DT H2'' H 1 2.470 0.005 . 1 . . . . . . . . 5345 4 168 . 4 3 21 21 DT H1' H 1 5.830 0.005 . 1 . . . . . . . . 5345 4 169 . 4 3 21 21 DT H3 H 1 13.670 0.005 . 1 . . . . . . . . 5345 4 170 . 4 3 21 21 DT H71 H 1 1.219 0.005 . 1 . . . . . . . . 5345 4 171 . 4 3 21 21 DT H72 H 1 1.219 0.005 . 1 . . . . . . . . 5345 4 172 . 4 3 21 21 DT H73 H 1 1.219 0.005 . 1 . . . . . . . . 5345 4 173 . 4 3 21 21 DT H6 H 1 7.096 0.005 . 1 . . . . . . . . 5345 4 174 . 4 3 22 22 DT H2' H 1 2.140 0.005 . 1 . . . . . . . . 5345 4 175 . 4 3 22 22 DT H2'' H 1 2.510 0.005 . 1 . . . . . . . . 5345 4 176 . 4 3 22 22 DT H1' H 1 6.130 0.005 . 1 . . . . . . . . 5345 4 177 . 4 3 22 22 DT H71 H 1 1.570 0.005 . 1 . . . . . . . . 5345 4 178 . 4 3 22 22 DT H72 H 1 1.570 0.005 . 1 . . . . . . . . 5345 4 179 . 4 3 22 22 DT H73 H 1 1.570 0.005 . 1 . . . . . . . . 5345 4 180 . 4 3 22 22 DT H6 H 1 7.350 0.005 . 1 . . . . . . . . 5345 4 181 . 4 3 23 23 DC H4' H 1 4.030 0.005 . 1 . . . . . . . . 5345 4 182 . 4 3 23 23 DC H2' H 1 2.230 0.005 . 1 . . . . . . . . 5345 4 183 . 4 3 23 23 DC H2'' H 1 2.230 0.005 . 1 . . . . . . . . 5345 4 184 . 4 3 23 23 DC H1' H 1 6.250 0.005 . 1 . . . . . . . . 5345 4 185 . 4 3 23 23 DC H5 H 1 5.780 0.005 . 1 . . . . . . . . 5345 4 186 . 4 3 23 23 DC H6 H 1 7.620 0.005 . 1 . . . . . . . . 5345 4 stop_ save_