data_4666 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4666 _Entry.Title ; Biotin carboxyl carrier domain of transcarboxylase (TC 1.3S) ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-02-08 _Entry.Accession_date 2000-02-10 _Entry.Last_release_date 2000-05-26 _Entry.Original_release_date 2000-05-26 _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 D. Reddy . V. . 4666 2 B. Shenoy . C. . 4666 3 P. Carey . R. . 4666 4 F. Sonnichsen . D. . 4666 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4666 coupling_constants 1 4666 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 80 4666 '1H chemical shifts' 545 4666 '13C chemical shifts' 247 4666 'coupling constants' 47 4666 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-05-26 2000-02-08 original author . 4666 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4666 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20170876 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Reddy, D.V., Shenoy, B.C., Carey, P.R., and Sonnichsen, F.D., "High Resolution Solution Structure of the 1.3S Subunit of Transcarboxylase from Propionibacterium shermanii," Biochemistry 39, 2509-2516 (2000). ; _Citation.Title ; High Resolution Solution Structure of the 1.3S Subunit of Transcarboxylase from Propionibacterium shermanii ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 10 _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 2509 _Citation.Page_last 2516 _Citation.Year 2000 _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 D. Reddy . V. . 4666 1 2 B. Shenoy . C. . 4666 1 3 P. Carey . R. . 4666 1 4 F. Sonnichsen . D. . 4666 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antiparallel beta sheet' 4666 1 hammerhead 4666 1 biocytin 4666 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4666 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'DELAGLIO' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4666 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'GARRET' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4666 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'BRUNGER' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TC_1.3S _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TC_1.3S _Assembly.Entry_ID 4666 _Assembly.ID 1 _Assembly.Name 'transcarboxylase 1.3S subunit' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 2.1.3.1 _Assembly.Details ; a biotin residues is covalently attached to the NZ of the Lys moiety: so , the NZ is actually a carbonamide, and the residue (lys +Biotin) is more correctly named: Biocytin. The shiftvalue is as observed for this amide Proton and N15 amide ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomeric 4666 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 'transcarboxylase 1.3S subunit' 1 $TC_1.3S . . . native . . . . . 4666 1 2 'biotin moiety' 2 $entity_SNR . . . native . . . . . 4666 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 amide single . 1 . 1 LYS 43 43 NZ . 2 . 2 SNR 1 1 C11 . . . . . . . . . . 4666 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 1DCZ . . . . . . 4666 1 yes PDB 1DD2 . . . . . . 4666 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'transcarboxylase 1.3S subunit' system 4666 1 'TC 1.3S' abbreviation 4666 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Biotin carboxyl carrier domain' 4666 1 carboxylase 4666 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TC_1.3S _Entity.Sf_category entity _Entity.Sf_framecode TC_1.3S _Entity.Entry_ID 4666 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TRANSCARBOXYLASE 1.3S SUBUNIT' _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 ; AGAGKAGEGEIPAPLAGTVS KILVKEGDTVKAGQTVLVLE AMKMETEINAPTDGKVEKVL VKERDAVQGGQGLIKIG ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12367 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Biotin covalently atached to Lys 89 (Biocytin), but not included in structure calculation. Shifts for Biotin not included Lys89 : Biotin covalently attached ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 4667 . "TRANSCARBOXYLASE 1.3S SUBUNIT" . . . . . 100.00 77 100.00 100.00 1.55e-42 . . . . 4666 1 2 no PDB 1DCZ . "Biotin Carboxyl Carrier Domain Of Transcarboxylase (Tc 1.3s)" . . . . . 100.00 77 100.00 100.00 1.55e-42 . . . . 4666 1 3 no PDB 1DD2 . "Biotin Carboxyl Carrier Domain Of Transcarboxylase (Tc 1.3s)" . . . . . 100.00 77 100.00 100.00 1.55e-42 . . . . 4666 1 4 no PDB 1O78 . "Biotin Carboxyl Carrier Domain Of Transcarboxylase (1.3s) [10-48] Deletion Mutant" . . . . . 98.70 84 100.00 100.00 5.47e-42 . . . . 4666 1 5 no EMBL CAD59402 . "putative methylmalonyl-CoA carboxyltransferase [Propionibacterium freudenreichii subsp. shermanii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 6 no EMBL CBL57376 . "Methylmalonyl-CoA carboxytransferase, 1.3S subunit (Transcarboxylase, 1.3S subunit). 123bp [Propionibacterium freudenreichii su" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 7 no EMBL CDP49157 . "Methylmalonyl-CoA carboxytransferase, 1.3S subunit (Transcarboxylase, 1.3S subunit). 123bp [Propionibacterium freudenreichii su" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 8 no EMBL CEG86413 . "Methylmalonyl-CoA carboxytransferase, 1.3S subunit (Transcarboxylase, 1.3S subunit). 123bp [Propionibacterium freudenreichii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 9 no EMBL CEG88429 . "Methylmalonyl-CoA carboxytransferase, 1.3S subunit (Transcarboxylase, 1.3S subunit). 123bp [Propionibacterium freudenreichii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 10 no GB AAA25674 . "transcarboxylase, 1.3S subunit [Propionibacterium freudenreichii subsp. shermanii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 11 no GB AAA89090 . "Biotin purification tag [Cloning vector PinPoint Xa-1]" . . . . . 100.00 129 100.00 100.00 9.51e-42 . . . . 4666 1 12 no GB AAA89092 . "Biotin purification tag, partial [Cloning vector PinPoint Xa-2]" . . . . . 100.00 129 100.00 100.00 9.51e-42 . . . . 4666 1 13 no GB AAA89094 . "Biotin purification tag [Cloning vector PinPoint Xa-3]" . . . . . 100.00 129 100.00 100.00 9.51e-42 . . . . 4666 1 14 no GB AJQ91496 . "Biotin-requiring enzyme [Propionibacterium freudenreichii subsp. freudenreichii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 15 no REF WP_013161729 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Propionibacterium freudenreichii]" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 16 no REF WP_048769525 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Propionibacterium freudenreichii]" . . . . . 100.00 127 100.00 100.00 8.50e-42 . . . . 4666 1 17 no SP P02904 . "RecName: Full=Methylmalonyl-CoA carboxyltransferase 1.3S subunit; AltName: Full=Biotin carboxyl carrier protein of transcarboxy" . . . . . 100.00 123 100.00 100.00 6.64e-42 . . . . 4666 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'TRANSCARBOXYLASE 1.3S SUBUNIT' common 4666 1 'TC 1.3S' abbreviation 4666 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 47 ALA . 4666 1 2 48 GLY . 4666 1 3 49 ALA . 4666 1 4 50 GLY . 4666 1 5 51 LYS . 4666 1 6 52 ALA . 4666 1 7 53 GLY . 4666 1 8 54 GLU . 4666 1 9 55 GLY . 4666 1 10 56 GLU . 4666 1 11 57 ILE . 4666 1 12 58 PRO . 4666 1 13 59 ALA . 4666 1 14 60 PRO . 4666 1 15 61 LEU . 4666 1 16 62 ALA . 4666 1 17 63 GLY . 4666 1 18 64 THR . 4666 1 19 65 VAL . 4666 1 20 66 SER . 4666 1 21 67 LYS . 4666 1 22 68 ILE . 4666 1 23 69 LEU . 4666 1 24 70 VAL . 4666 1 25 71 LYS . 4666 1 26 72 GLU . 4666 1 27 73 GLY . 4666 1 28 74 ASP . 4666 1 29 75 THR . 4666 1 30 76 VAL . 4666 1 31 77 LYS . 4666 1 32 78 ALA . 4666 1 33 79 GLY . 4666 1 34 80 GLN . 4666 1 35 81 THR . 4666 1 36 82 VAL . 4666 1 37 83 LEU . 4666 1 38 84 VAL . 4666 1 39 85 LEU . 4666 1 40 86 GLU . 4666 1 41 87 ALA . 4666 1 42 88 MET . 4666 1 43 89 LYS . 4666 1 44 90 MET . 4666 1 45 91 GLU . 4666 1 46 92 THR . 4666 1 47 93 GLU . 4666 1 48 94 ILE . 4666 1 49 95 ASN . 4666 1 50 96 ALA . 4666 1 51 97 PRO . 4666 1 52 98 THR . 4666 1 53 99 ASP . 4666 1 54 100 GLY . 4666 1 55 101 LYS . 4666 1 56 102 VAL . 4666 1 57 103 GLU . 4666 1 58 104 LYS . 4666 1 59 105 VAL . 4666 1 60 106 LEU . 4666 1 61 107 VAL . 4666 1 62 108 LYS . 4666 1 63 109 GLU . 4666 1 64 110 ARG . 4666 1 65 111 ASP . 4666 1 66 112 ALA . 4666 1 67 113 VAL . 4666 1 68 114 GLN . 4666 1 69 115 GLY . 4666 1 70 116 GLY . 4666 1 71 117 GLN . 4666 1 72 118 GLY . 4666 1 73 119 LEU . 4666 1 74 120 ILE . 4666 1 75 121 LYS . 4666 1 76 122 ILE . 4666 1 77 123 GLY . 4666 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 . ALA 1 1 4666 1 . GLY 2 2 4666 1 . ALA 3 3 4666 1 . GLY 4 4 4666 1 . LYS 5 5 4666 1 . ALA 6 6 4666 1 . GLY 7 7 4666 1 . GLU 8 8 4666 1 . GLY 9 9 4666 1 . GLU 10 10 4666 1 . ILE 11 11 4666 1 . PRO 12 12 4666 1 . ALA 13 13 4666 1 . PRO 14 14 4666 1 . LEU 15 15 4666 1 . ALA 16 16 4666 1 . GLY 17 17 4666 1 . THR 18 18 4666 1 . VAL 19 19 4666 1 . SER 20 20 4666 1 . LYS 21 21 4666 1 . ILE 22 22 4666 1 . LEU 23 23 4666 1 . VAL 24 24 4666 1 . LYS 25 25 4666 1 . GLU 26 26 4666 1 . GLY 27 27 4666 1 . ASP 28 28 4666 1 . THR 29 29 4666 1 . VAL 30 30 4666 1 . LYS 31 31 4666 1 . ALA 32 32 4666 1 . GLY 33 33 4666 1 . GLN 34 34 4666 1 . THR 35 35 4666 1 . VAL 36 36 4666 1 . LEU 37 37 4666 1 . VAL 38 38 4666 1 . LEU 39 39 4666 1 . GLU 40 40 4666 1 . ALA 41 41 4666 1 . MET 42 42 4666 1 . LYS 43 43 4666 1 . MET 44 44 4666 1 . GLU 45 45 4666 1 . THR 46 46 4666 1 . GLU 47 47 4666 1 . ILE 48 48 4666 1 . ASN 49 49 4666 1 . ALA 50 50 4666 1 . PRO 51 51 4666 1 . THR 52 52 4666 1 . ASP 53 53 4666 1 . GLY 54 54 4666 1 . LYS 55 55 4666 1 . VAL 56 56 4666 1 . GLU 57 57 4666 1 . LYS 58 58 4666 1 . VAL 59 59 4666 1 . LEU 60 60 4666 1 . VAL 61 61 4666 1 . LYS 62 62 4666 1 . GLU 63 63 4666 1 . ARG 64 64 4666 1 . ASP 65 65 4666 1 . ALA 66 66 4666 1 . VAL 67 67 4666 1 . GLN 68 68 4666 1 . GLY 69 69 4666 1 . GLY 70 70 4666 1 . GLN 71 71 4666 1 . GLY 72 72 4666 1 . LEU 73 73 4666 1 . ILE 74 74 4666 1 . LYS 75 75 4666 1 . ILE 76 76 4666 1 . GLY 77 77 4666 1 stop_ save_ save_entity_SNR _Entity.Sf_category entity _Entity.Sf_framecode entity_SNR _Entity.Entry_ID 4666 _Entity.ID 2 _Entity.BMRB_code SNR _Entity.Name NORBIOTIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SNR _Entity.Nonpolymer_comp_label $chem_comp_SNR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 230.284 _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 NORBIOTIN BMRB 4666 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID NORBIOTIN BMRB 4666 2 SNR 'Three letter code' 4666 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SNR $chem_comp_SNR 4666 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 SNR C1 4666 2 2 1 SNR C12 4666 2 3 1 SNR C13 4666 2 4 1 SNR C14 4666 2 5 1 SNR C15 4666 2 6 1 SNR C3 4666 2 7 1 SNR C4 4666 2 8 1 SNR C6 4666 2 9 1 SNR C8 4666 2 10 1 SNR H11 4666 2 11 1 SNR H12 4666 2 12 1 SNR H13 4666 2 13 1 SNR H16 4666 2 14 1 SNR H21 4666 2 15 1 SNR H22 4666 2 16 1 SNR H23 4666 2 17 1 SNR H3 4666 2 18 1 SNR H4 4666 2 19 1 SNR H6 4666 2 20 1 SNR H81 4666 2 21 1 SNR H82 4666 2 22 1 SNR HN2 4666 2 23 1 SNR HN5 4666 2 24 1 SNR N2 4666 2 25 1 SNR N5 4666 2 26 1 SNR O11 4666 2 27 1 SNR O16 4666 2 28 1 SNR O17 4666 2 29 1 SNR S7 4666 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4666 _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 $TC_1.3S . 1752 organism . 'Propionibacterium Freudenreichii subsp shermanii' 'Propionibacterium Freudenreichii subsp shermanii' . . Bacteria . Propionibacterium 'Freudenreichii subsp shermanii' . . . . . . . . . . . . . . . . . . . . . 4666 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 4666 _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 $TC_1.3S . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HB101 . . . . . . . . . . . . . . . . . . . . . . 4666 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SNR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SNR _Chem_comp.Entry_ID 4666 _Chem_comp.ID SNR _Chem_comp.Provenance PDB _Chem_comp.Name NORBIOTIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SNR _Chem_comp.PDB_code SNR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2002-04-10 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SNR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H14 N2 O3 S' _Chem_comp.Formula_weight 230.284 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1LCV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1 InChI InChI 1.03 4666 SNR AINAXQHKYSZESH-HAFWLYHUSA-N InChIKey InChI 1.03 4666 SNR O=C1NC2C(SCC2N1)CCCC(=O)O SMILES ACDLabs 10.04 4666 SNR OC(=O)CCC[CH]1SC[CH]2NC(=O)N[CH]12 SMILES CACTVS 3.341 4666 SNR C1C2C(C(S1)CCCC(=O)O)NC(=O)N2 SMILES 'OpenEye OEToolkits' 1.5.0 4666 SNR OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 SMILES_CANONICAL CACTVS 3.341 4666 SNR C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4666 SNR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4666 SNR '4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4666 SNR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -4.471 . 35.901 . 11.743 . -1.380 0.298 -2.867 1 . 4666 SNR C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -7.051 . 32.738 . 13.049 . -0.441 -0.714 0.621 10 . 4666 SNR C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -7.867 . 31.463 . 13.163 . 0.212 -0.377 1.963 11 . 4666 SNR C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -8.649 . 31.329 . 14.455 . -0.872 -0.171 3.021 12 . 4666 SNR C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -9.393 . 30.024 . 14.400 . -0.229 0.161 4.343 13 . 4666 SNR C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -4.879 . 34.312 . 10.152 . 0.765 -0.492 -2.972 3 . 4666 SNR C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -6.058 . 34.337 . 11.146 . 0.021 -1.183 -1.825 4 . 4666 SNR C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . -6.242 . 32.872 . 11.717 . 0.644 -0.920 -0.436 6 . 4666 SNR C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -4.122 . 32.940 . 10.124 . 1.991 0.326 -2.513 8 . 4666 SNR H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . -7.702 . 33.631 . 13.200 . -1.028 -1.627 0.722 23 . 4666 SNR H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . -7.216 . 30.571 . 13.009 . 0.799 0.535 1.862 25 . 4666 SNR H13 H13 H13 3H1 . H . . N 0 . . . 1 no no . . . . -9.315 . 32.201 . 14.652 . -1.459 -1.084 3.123 27 . 4666 SNR H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -9.273 . 28.158 . 14.594 . -0.579 0.597 6.272 29 . 4666 SNR H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -6.373 . 32.845 . 13.928 . -1.093 0.104 0.318 24 . 4666 SNR H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -8.547 . 31.358 . 12.286 . 0.864 -1.196 2.266 26 . 4666 SNR H23 H23 H23 3H2 . H . . N 0 . . . 1 no no . . . . -8.009 . 31.426 . 15.363 . -1.524 0.648 2.719 28 . 4666 SNR H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -5.246 . 34.478 . 9.112 . 1.067 -1.233 -3.713 17 . 4666 SNR H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -7.070 . 34.587 . 10.751 . -0.035 -2.256 -2.007 18 . 4666 SNR H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -6.913 . 32.254 . 11.076 . 1.318 -1.728 -0.151 20 . 4666 SNR H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . -3.031 . 33.007 . 9.902 . 2.068 1.260 -3.070 21 . 4666 SNR H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . -4.366 . 32.284 . 9.256 . 2.907 -0.256 -2.602 22 . 4666 SNR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -3.034 . 34.973 . 10.800 . -0.086 1.012 -4.303 16 . 4666 SNR HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . -6.165 . 35.708 . 12.905 . -2.055 -0.811 -1.267 19 . 4666 SNR N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -3.974 . 35.337 . 10.647 . -0.234 0.419 -3.550 2 . 4666 SNR N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . -5.659 . 35.377 . 12.084 . -1.325 -0.591 -1.867 5 . 4666 SNR O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . -3.909 . 36.794 . 12.360 . -2.380 0.939 -3.131 9 . 4666 SNR O16 O16 O16 O16 . O . . N 0 . . . 1 no no . . . . -8.803 . 28.983 . 14.629 . -0.992 0.384 5.424 14 . 4666 SNR O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . -10.704 . 29.986 . 14.073 . 0.974 0.226 4.429 15 . 4666 SNR S7 S7 S7 S7 . S . . N 0 . . . 1 no no . . . . -4.536 . 32.245 . 11.757 . 1.575 0.642 -0.743 7 . 4666 SNR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 N2 no N 1 . 4666 SNR 2 . SING C1 N5 no N 2 . 4666 SNR 3 . DOUB C1 O11 no N 3 . 4666 SNR 4 . SING N2 C3 no N 4 . 4666 SNR 5 . SING N2 HN2 no N 5 . 4666 SNR 6 . SING C3 C4 no N 6 . 4666 SNR 7 . SING C3 C8 no N 7 . 4666 SNR 8 . SING C3 H3 no N 8 . 4666 SNR 9 . SING C4 N5 no N 9 . 4666 SNR 10 . SING C4 C6 no N 10 . 4666 SNR 11 . SING C4 H4 no N 11 . 4666 SNR 12 . SING N5 HN5 no N 12 . 4666 SNR 13 . SING C6 S7 no N 13 . 4666 SNR 14 . SING C6 C12 no N 14 . 4666 SNR 15 . SING C6 H6 no N 15 . 4666 SNR 16 . SING S7 C8 no N 16 . 4666 SNR 17 . SING C8 H81 no N 17 . 4666 SNR 18 . SING C8 H82 no N 18 . 4666 SNR 19 . SING C12 C13 no N 19 . 4666 SNR 20 . SING C12 H11 no N 20 . 4666 SNR 21 . SING C12 H21 no N 21 . 4666 SNR 22 . SING C13 C14 no N 22 . 4666 SNR 23 . SING C13 H12 no N 23 . 4666 SNR 24 . SING C13 H22 no N 24 . 4666 SNR 25 . SING C14 C15 no N 25 . 4666 SNR 26 . SING C14 H13 no N 26 . 4666 SNR 27 . SING C14 H23 no N 27 . 4666 SNR 28 . SING C15 O16 no N 28 . 4666 SNR 29 . DOUB C15 O17 no N 29 . 4666 SNR 30 . SING O16 H16 no N 30 . 4666 SNR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4666 _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 'TRANSCARBOXYLASE 1.3S SUBUNIT' '[U-95%13C; U-90%15N]' . . 1 $TC_1.3S . . . 1 2 mM . . . . 4666 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4666 _Sample.ID 2 _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 'TRANSCARBOXYLASE 1.3S SUBUNIT' '[U-90% 15N]' . . 1 $TC_1.3S . . . 1 2 mM . . . . 4666 2 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 4666 _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 6.7 0.2 pH 4666 1 temperature 293 0.1 K 4666 1 pressure 1 . atm 4666 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4666 _Software.ID 1 _Software.Name NMRPIPE _Software.Version SGI6X.M4 _Software.Details ref_1 loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4666 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4666 _Software.ID 2 _Software.Name PIPP _Software.Version 3.7.3 _Software.Details ref_2 loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4666 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4666 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.81 _Software.Details ref_3 loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4666 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4666 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4666 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4666 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Inova . 500 . . . 4666 1 2 spectrometer_2 Varian Inova . 600 . . . 4666 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 4666 _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 . . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4666 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4666 _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 1.0 . . . . . . . . . 4666 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4666 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4666 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 4666 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4666 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA N N 15 123.9800 0.20 . 1 . . . . . . . . 4666 1 2 . 1 1 1 1 ALA H H 1 8.3660 0.02 . 1 . . . . . . . . 4666 1 3 . 1 1 1 1 ALA HA H 1 4.3420 0.02 . 1 . . . . . . . . 4666 1 4 . 1 1 1 1 ALA HB1 H 1 1.4050 0.02 . 1 . . . . . . . . 4666 1 5 . 1 1 1 1 ALA HB2 H 1 1.4050 0.02 . 1 . . . . . . . . 4666 1 6 . 1 1 1 1 ALA HB3 H 1 1.4050 0.02 . 1 . . . . . . . . 4666 1 7 . 1 1 1 1 ALA CA C 13 51.8620 0.20 . 1 . . . . . . . . 4666 1 8 . 1 1 1 1 ALA CB C 13 18.4780 0.20 . 1 . . . . . . . . 4666 1 9 . 1 1 2 2 GLY N N 15 108.5200 0.20 . 1 . . . . . . . . 4666 1 10 . 1 1 2 2 GLY H H 1 8.4440 0.02 . 1 . . . . . . . . 4666 1 11 . 1 1 2 2 GLY HA2 H 1 3.9380 0.02 . 1 . . . . . . . . 4666 1 12 . 1 1 2 2 GLY HA3 H 1 3.9380 0.02 . 1 . . . . . . . . 4666 1 13 . 1 1 2 2 GLY CA C 13 44.4740 0.20 . 1 . . . . . . . . 4666 1 14 . 1 1 3 3 ALA N N 15 123.7320 0.20 . 1 . . . . . . . . 4666 1 15 . 1 1 3 3 ALA H H 1 8.1950 0.02 . 1 . . . . . . . . 4666 1 16 . 1 1 3 3 ALA HA H 1 4.3360 0.02 . 1 . . . . . . . . 4666 1 17 . 1 1 3 3 ALA HB1 H 1 1.3930 0.02 . 1 . . . . . . . . 4666 1 18 . 1 1 3 3 ALA HB2 H 1 1.3930 0.02 . 1 . . . . . . . . 4666 1 19 . 1 1 3 3 ALA HB3 H 1 1.3930 0.02 . 1 . . . . . . . . 4666 1 20 . 1 1 3 3 ALA CA C 13 51.8610 0.20 . 1 . . . . . . . . 4666 1 21 . 1 1 3 3 ALA CB C 13 18.3260 0.20 . 1 . . . . . . . . 4666 1 22 . 1 1 4 4 GLY N N 15 108.3650 0.20 . 1 . . . . . . . . 4666 1 23 . 1 1 4 4 GLY H H 1 8.4540 0.02 . 1 . . . . . . . . 4666 1 24 . 1 1 4 4 GLY HA2 H 1 3.9540 0.02 . 1 . . . . . . . . 4666 1 25 . 1 1 4 4 GLY HA3 H 1 3.9540 0.02 . 1 . . . . . . . . 4666 1 26 . 1 1 4 4 GLY CA C 13 44.3870 0.20 . 1 . . . . . . . . 4666 1 27 . 1 1 5 5 LYS N N 15 120.6460 0.20 . 1 . . . . . . . . 4666 1 28 . 1 1 5 5 LYS H H 1 8.1170 0.02 . 1 . . . . . . . . 4666 1 29 . 1 1 5 5 LYS HA H 1 4.3290 0.02 . 1 . . . . . . . . 4666 1 30 . 1 1 5 5 LYS HE2 H 1 2.9970 0.02 . 1 . . . . . . . . 4666 1 31 . 1 1 5 5 LYS HE3 H 1 2.9970 0.02 . 1 . . . . . . . . 4666 1 32 . 1 1 5 5 LYS HB3 H 1 1.7970 0.02 . 2 . . . . . . . . 4666 1 33 . 1 1 5 5 LYS HB2 H 1 1.7130 0.02 . 2 . . . . . . . . 4666 1 34 . 1 1 5 5 LYS HD2 H 1 1.6640 0.02 . 1 . . . . . . . . 4666 1 35 . 1 1 5 5 LYS HD3 H 1 1.6640 0.02 . 1 . . . . . . . . 4666 1 36 . 1 1 5 5 LYS HG2 H 1 1.4130 0.02 . 1 . . . . . . . . 4666 1 37 . 1 1 5 5 LYS HG3 H 1 1.4130 0.02 . 1 . . . . . . . . 4666 1 38 . 1 1 5 5 LYS CA C 13 54.9610 0.20 . 1 . . . . . . . . 4666 1 39 . 1 1 5 5 LYS CB C 13 32.9110 0.20 . 1 . . . . . . . . 4666 1 40 . 1 1 5 5 LYS CG C 13 23.9270 0.20 . 1 . . . . . . . . 4666 1 41 . 1 1 5 5 LYS CD C 13 28.2800 0.20 . 1 . . . . . . . . 4666 1 42 . 1 1 5 5 LYS CE C 13 41.0600 0.20 . 1 . . . . . . . . 4666 1 43 . 1 1 6 6 ALA N N 15 125.3780 0.20 . 1 . . . . . . . . 4666 1 44 . 1 1 6 6 ALA H H 1 8.3010 0.02 . 1 . . . . . . . . 4666 1 45 . 1 1 6 6 ALA HA H 1 4.2460 0.02 . 1 . . . . . . . . 4666 1 46 . 1 1 6 6 ALA HB1 H 1 1.3380 0.02 . 1 . . . . . . . . 4666 1 47 . 1 1 6 6 ALA HB2 H 1 1.3380 0.02 . 1 . . . . . . . . 4666 1 48 . 1 1 6 6 ALA HB3 H 1 1.3380 0.02 . 1 . . . . . . . . 4666 1 49 . 1 1 6 6 ALA CA C 13 51.9000 0.20 . 1 . . . . . . . . 4666 1 50 . 1 1 6 6 ALA CB C 13 18.3490 0.20 . 1 . . . . . . . . 4666 1 51 . 1 1 7 7 GLY N N 15 110.6610 0.20 . 1 . . . . . . . . 4666 1 52 . 1 1 7 7 GLY H H 1 8.4600 0.02 . 1 . . . . . . . . 4666 1 53 . 1 1 7 7 GLY HA3 H 1 4.2030 0.02 . 2 . . . . . . . . 4666 1 54 . 1 1 7 7 GLY HA2 H 1 3.7240 0.02 . 2 . . . . . . . . 4666 1 55 . 1 1 7 7 GLY CA C 13 43.4920 0.20 . 1 . . . . . . . . 4666 1 56 . 1 1 8 8 GLU N N 15 121.2780 0.20 . 1 . . . . . . . . 4666 1 57 . 1 1 8 8 GLU H H 1 8.4050 0.02 . 1 . . . . . . . . 4666 1 58 . 1 1 8 8 GLU HA H 1 4.1250 0.02 . 1 . . . . . . . . 4666 1 59 . 1 1 8 8 GLU HB2 H 1 2.0040 0.02 . 1 . . . . . . . . 4666 1 60 . 1 1 8 8 GLU HB3 H 1 2.0040 0.02 . 1 . . . . . . . . 4666 1 61 . 1 1 8 8 GLU HG2 H 1 2.2890 0.02 . 1 . . . . . . . . 4666 1 62 . 1 1 8 8 GLU HG3 H 1 2.2890 0.02 . 1 . . . . . . . . 4666 1 63 . 1 1 8 8 GLU CA C 13 57.0650 0.20 . 1 . . . . . . . . 4666 1 64 . 1 1 8 8 GLU CB C 13 28.9100 0.20 . 1 . . . . . . . . 4666 1 65 . 1 1 8 8 GLU CG C 13 35.3650 0.20 . 1 . . . . . . . . 4666 1 66 . 1 1 9 9 GLY N N 15 112.3540 0.20 . 1 . . . . . . . . 4666 1 67 . 1 1 9 9 GLY H H 1 8.9210 0.02 . 1 . . . . . . . . 4666 1 68 . 1 1 9 9 GLY HA3 H 1 4.2900 0.02 . 2 . . . . . . . . 4666 1 69 . 1 1 9 9 GLY HA2 H 1 3.7980 0.02 . 2 . . . . . . . . 4666 1 70 . 1 1 9 9 GLY CA C 13 45.0540 0.20 . 1 . . . . . . . . 4666 1 71 . 1 1 10 10 GLU N N 15 119.9300 0.20 . 1 . . . . . . . . 4666 1 72 . 1 1 10 10 GLU H H 1 7.9030 0.02 . 1 . . . . . . . . 4666 1 73 . 1 1 10 10 GLU HA H 1 5.0210 0.02 . 1 . . . . . . . . 4666 1 74 . 1 1 10 10 GLU HB2 H 1 2.0980 0.02 . 1 . . . . . . . . 4666 1 75 . 1 1 10 10 GLU HG3 H 1 2.0500 0.02 . 2 . . . . . . . . 4666 1 76 . 1 1 10 10 GLU HG2 H 1 1.7680 0.02 . 2 . . . . . . . . 4666 1 77 . 1 1 10 10 GLU HB3 H 1 1.4860 0.02 . 1 . . . . . . . . 4666 1 78 . 1 1 10 10 GLU CA C 13 54.1010 0.20 . 1 . . . . . . . . 4666 1 79 . 1 1 10 10 GLU CB C 13 29.8170 0.20 . 1 . . . . . . . . 4666 1 80 . 1 1 10 10 GLU CG C 13 36.0870 0.20 . 1 . . . . . . . . 4666 1 81 . 1 1 11 11 ILE N N 15 125.1510 0.20 . 1 . . . . . . . . 4666 1 82 . 1 1 11 11 ILE H H 1 8.7810 0.02 . 1 . . . . . . . . 4666 1 83 . 1 1 11 11 ILE HA H 1 4.3430 0.02 . 1 . . . . . . . . 4666 1 84 . 1 1 11 11 ILE HB H 1 1.7130 0.02 . 1 . . . . . . . . 4666 1 85 . 1 1 11 11 ILE HD11 H 1 0.8600 0.02 . 1 . . . . . . . . 4666 1 86 . 1 1 11 11 ILE HD12 H 1 0.8600 0.02 . 1 . . . . . . . . 4666 1 87 . 1 1 11 11 ILE HD13 H 1 0.8600 0.02 . 1 . . . . . . . . 4666 1 88 . 1 1 11 11 ILE HG21 H 1 0.8930 0.02 . 1 . . . . . . . . 4666 1 89 . 1 1 11 11 ILE HG22 H 1 0.8930 0.02 . 1 . . . . . . . . 4666 1 90 . 1 1 11 11 ILE HG23 H 1 0.8930 0.02 . 1 . . . . . . . . 4666 1 91 . 1 1 11 11 ILE HG13 H 1 1.0510 0.02 . 2 . . . . . . . . 4666 1 92 . 1 1 11 11 ILE HG12 H 1 1.8310 0.02 . 2 . . . . . . . . 4666 1 93 . 1 1 11 11 ILE CA C 13 58.4160 0.20 . 1 . . . . . . . . 4666 1 94 . 1 1 11 11 ILE CB C 13 39.2170 0.20 . 1 . . . . . . . . 4666 1 95 . 1 1 11 11 ILE CG1 C 13 26.7000 0.20 . 1 . . . . . . . . 4666 1 96 . 1 1 11 11 ILE CG2 C 13 15.7640 0.20 . 1 . . . . . . . . 4666 1 97 . 1 1 11 11 ILE CD1 C 13 13.5690 0.20 . 1 . . . . . . . . 4666 1 98 . 1 1 12 12 PRO HA H 1 5.0000 0.02 . 1 . . . . . . . . 4666 1 99 . 1 1 12 12 PRO HB3 H 1 1.9500 0.02 . 1 . . . . . . . . 4666 1 100 . 1 1 12 12 PRO HB2 H 1 1.6200 0.02 . 1 . . . . . . . . 4666 1 101 . 1 1 12 12 PRO HG2 H 1 2.0000 0.02 . 1 . . . . . . . . 4666 1 102 . 1 1 12 12 PRO HG3 H 1 2.0000 0.02 . 1 . . . . . . . . 4666 1 103 . 1 1 12 12 PRO HD3 H 1 4.2100 0.02 . 1 . . . . . . . . 4666 1 104 . 1 1 12 12 PRO HD2 H 1 3.8000 0.02 . 1 . . . . . . . . 4666 1 105 . 1 1 12 12 PRO CA C 13 59.6530 0.20 . 1 . . . . . . . . 4666 1 106 . 1 1 12 12 PRO CB C 13 31.6840 0.20 . 1 . . . . . . . . 4666 1 107 . 1 1 12 12 PRO CG C 13 25.4910 0.20 . 1 . . . . . . . . 4666 1 108 . 1 1 12 12 PRO CD C 13 50.2600 0.20 . 1 . . . . . . . . 4666 1 109 . 1 1 13 13 ALA N N 15 123.2960 0.20 . 1 . . . . . . . . 4666 1 110 . 1 1 13 13 ALA H H 1 8.7500 0.02 . 1 . . . . . . . . 4666 1 111 . 1 1 13 13 ALA HA H 1 4.4100 0.02 . 1 . . . . . . . . 4666 1 112 . 1 1 13 13 ALA HB1 H 1 1.5360 0.02 . 1 . . . . . . . . 4666 1 113 . 1 1 13 13 ALA HB2 H 1 1.5360 0.02 . 1 . . . . . . . . 4666 1 114 . 1 1 13 13 ALA HB3 H 1 1.5360 0.02 . 1 . . . . . . . . 4666 1 115 . 1 1 13 13 ALA CA C 13 49.3180 0.20 . 1 . . . . . . . . 4666 1 116 . 1 1 13 13 ALA CB C 13 16.8590 0.20 . 1 . . . . . . . . 4666 1 117 . 1 1 14 14 PRO HA H 1 4.4980 0.02 . 1 . . . . . . . . 4666 1 118 . 1 1 14 14 PRO HB3 H 1 2.3200 0.02 . 1 . . . . . . . . 4666 1 119 . 1 1 14 14 PRO HB2 H 1 2.0650 0.02 . 1 . . . . . . . . 4666 1 120 . 1 1 14 14 PRO HG3 H 1 1.9000 0.02 . 1 . . . . . . . . 4666 1 121 . 1 1 14 14 PRO HG2 H 1 2.2110 0.02 . 1 . . . . . . . . 4666 1 122 . 1 1 14 14 PRO HD3 H 1 4.0050 0.02 . 1 . . . . . . . . 4666 1 123 . 1 1 14 14 PRO HD2 H 1 3.5340 0.02 . 1 . . . . . . . . 4666 1 124 . 1 1 14 14 PRO CA C 13 63.0980 0.20 . 1 . . . . . . . . 4666 1 125 . 1 1 14 14 PRO CB C 13 30.7880 0.20 . 1 . . . . . . . . 4666 1 126 . 1 1 14 14 PRO CG C 13 26.0620 0.20 . 1 . . . . . . . . 4666 1 127 . 1 1 14 14 PRO CD C 13 50.2700 0.20 . 1 . . . . . . . . 4666 1 128 . 1 1 15 15 LEU N N 15 115.6280 0.20 . 1 . . . . . . . . 4666 1 129 . 1 1 15 15 LEU H H 1 7.2200 0.02 . 1 . . . . . . . . 4666 1 130 . 1 1 15 15 LEU HA H 1 4.3360 0.02 . 1 . . . . . . . . 4666 1 131 . 1 1 15 15 LEU HB3 H 1 1.6140 0.02 . 1 . . . . . . . . 4666 1 132 . 1 1 15 15 LEU HB2 H 1 1.8510 0.02 . 1 . . . . . . . . 4666 1 133 . 1 1 15 15 LEU HG H 1 1.5010 0.02 . 1 . . . . . . . . 4666 1 134 . 1 1 15 15 LEU HD11 H 1 0.8120 0.02 . 2 . . . . . . . . 4666 1 135 . 1 1 15 15 LEU HD12 H 1 0.8120 0.02 . 2 . . . . . . . . 4666 1 136 . 1 1 15 15 LEU HD13 H 1 0.8120 0.02 . 2 . . . . . . . . 4666 1 137 . 1 1 15 15 LEU HD21 H 1 0.7120 0.02 . 2 . . . . . . . . 4666 1 138 . 1 1 15 15 LEU HD22 H 1 0.7120 0.02 . 2 . . . . . . . . 4666 1 139 . 1 1 15 15 LEU HD23 H 1 0.7120 0.02 . 2 . . . . . . . . 4666 1 140 . 1 1 15 15 LEU CA C 13 52.6900 0.20 . 1 . . . . . . . . 4666 1 141 . 1 1 15 15 LEU CB C 13 42.5560 0.20 . 1 . . . . . . . . 4666 1 142 . 1 1 15 15 LEU CG C 13 25.8040 0.20 . 1 . . . . . . . . 4666 1 143 . 1 1 15 15 LEU CD1 C 13 24.6760 0.20 . 1 . . . . . . . . 4666 1 144 . 1 1 15 15 LEU CD2 C 13 24.6080 0.20 . 1 . . . . . . . . 4666 1 145 . 1 1 16 16 ALA N N 15 118.9760 0.20 . 1 . . . . . . . . 4666 1 146 . 1 1 16 16 ALA H H 1 7.9510 0.02 . 1 . . . . . . . . 4666 1 147 . 1 1 16 16 ALA HA H 1 4.3890 0.02 . 1 . . . . . . . . 4666 1 148 . 1 1 16 16 ALA HB1 H 1 1.4950 0.02 . 1 . . . . . . . . 4666 1 149 . 1 1 16 16 ALA HB2 H 1 1.4950 0.02 . 1 . . . . . . . . 4666 1 150 . 1 1 16 16 ALA HB3 H 1 1.4950 0.02 . 1 . . . . . . . . 4666 1 151 . 1 1 16 16 ALA CA C 13 50.6340 0.20 . 1 . . . . . . . . 4666 1 152 . 1 1 16 16 ALA CB C 13 18.5410 0.20 . 1 . . . . . . . . 4666 1 153 . 1 1 17 17 GLY N N 15 105.9100 0.20 . 1 . . . . . . . . 4666 1 154 . 1 1 17 17 GLY H H 1 7.7500 0.02 . 1 . . . . . . . . 4666 1 155 . 1 1 17 17 GLY HA3 H 1 4.2640 0.02 . 2 . . . . . . . . 4666 1 156 . 1 1 17 17 GLY HA2 H 1 3.9860 0.02 . 2 . . . . . . . . 4666 1 157 . 1 1 17 17 GLY CA C 13 45.1190 0.20 . 1 . . . . . . . . 4666 1 158 . 1 1 18 18 THR N N 15 116.7620 0.20 . 1 . . . . . . . . 4666 1 159 . 1 1 18 18 THR H H 1 9.0540 0.02 . 1 . . . . . . . . 4666 1 160 . 1 1 18 18 THR HA H 1 5.2730 0.02 . 1 . . . . . . . . 4666 1 161 . 1 1 18 18 THR HB H 1 3.8950 0.02 . 1 . . . . . . . . 4666 1 162 . 1 1 18 18 THR HG21 H 1 1.0100 0.02 . 1 . . . . . . . . 4666 1 163 . 1 1 18 18 THR HG22 H 1 1.0100 0.02 . 1 . . . . . . . . 4666 1 164 . 1 1 18 18 THR HG23 H 1 1.0100 0.02 . 1 . . . . . . . . 4666 1 165 . 1 1 18 18 THR CA C 13 59.9630 0.20 . 1 . . . . . . . . 4666 1 166 . 1 1 18 18 THR CB C 13 70.4860 0.20 . 1 . . . . . . . . 4666 1 167 . 1 1 18 18 THR CG2 C 13 20.8090 0.20 . 1 . . . . . . . . 4666 1 168 . 1 1 19 19 VAL N N 15 125.8650 0.20 . 1 . . . . . . . . 4666 1 169 . 1 1 19 19 VAL H H 1 9.0850 0.02 . 1 . . . . . . . . 4666 1 170 . 1 1 19 19 VAL HA H 1 3.8890 0.02 . 1 . . . . . . . . 4666 1 171 . 1 1 19 19 VAL HB H 1 2.4210 0.02 . 1 . . . . . . . . 4666 1 172 . 1 1 19 19 VAL HG11 H 1 0.9370 0.02 . 1 . . . . . . . . 4666 1 173 . 1 1 19 19 VAL HG12 H 1 0.9370 0.02 . 1 . . . . . . . . 4666 1 174 . 1 1 19 19 VAL HG13 H 1 0.9370 0.02 . 1 . . . . . . . . 4666 1 175 . 1 1 19 19 VAL HG21 H 1 0.7690 0.02 . 1 . . . . . . . . 4666 1 176 . 1 1 19 19 VAL HG22 H 1 0.7690 0.02 . 1 . . . . . . . . 4666 1 177 . 1 1 19 19 VAL HG23 H 1 0.7690 0.02 . 1 . . . . . . . . 4666 1 178 . 1 1 19 19 VAL CA C 13 63.1880 0.20 . 1 . . . . . . . . 4666 1 179 . 1 1 19 19 VAL CB C 13 30.4450 0.20 . 1 . . . . . . . . 4666 1 180 . 1 1 19 19 VAL CG1 C 13 20.8240 0.20 . 1 . . . . . . . . 4666 1 181 . 1 1 19 19 VAL CG2 C 13 21.4700 0.20 . 1 . . . . . . . . 4666 1 182 . 1 1 20 20 SER N N 15 127.7950 0.20 . 1 . . . . . . . . 4666 1 183 . 1 1 20 20 SER H H 1 9.0430 0.02 . 1 . . . . . . . . 4666 1 184 . 1 1 20 20 SER HA H 1 4.5710 0.02 . 1 . . . . . . . . 4666 1 185 . 1 1 20 20 SER HB3 H 1 3.7540 0.02 . 2 . . . . . . . . 4666 1 186 . 1 1 20 20 SER HB2 H 1 3.6240 0.02 . 2 . . . . . . . . 4666 1 187 . 1 1 20 20 SER CA C 13 58.3800 0.20 . 1 . . . . . . . . 4666 1 188 . 1 1 20 20 SER CB C 13 63.2720 0.20 . 1 . . . . . . . . 4666 1 189 . 1 1 21 21 LYS N N 15 116.8480 0.20 . 1 . . . . . . . . 4666 1 190 . 1 1 21 21 LYS H H 1 7.5390 0.02 . 1 . . . . . . . . 4666 1 191 . 1 1 21 21 LYS HA H 1 4.6910 0.02 . 1 . . . . . . . . 4666 1 192 . 1 1 21 21 LYS HB3 H 1 1.6360 0.02 . 2 . . . . . . . . 4666 1 193 . 1 1 21 21 LYS HB2 H 1 1.5590 0.02 . 2 . . . . . . . . 4666 1 194 . 1 1 21 21 LYS HD2 H 1 1.6600 0.02 . 1 . . . . . . . . 4666 1 195 . 1 1 21 21 LYS HD3 H 1 1.6600 0.02 . 1 . . . . . . . . 4666 1 196 . 1 1 21 21 LYS HG2 H 1 1.3330 0.02 . 1 . . . . . . . . 4666 1 197 . 1 1 21 21 LYS HG3 H 1 1.3330 0.02 . 1 . . . . . . . . 4666 1 198 . 1 1 21 21 LYS HE2 H 1 2.9090 0.02 . 1 . . . . . . . . 4666 1 199 . 1 1 21 21 LYS HE3 H 1 2.9090 0.02 . 1 . . . . . . . . 4666 1 200 . 1 1 21 21 LYS CA C 13 54.6820 0.20 . 1 . . . . . . . . 4666 1 201 . 1 1 21 21 LYS CB C 13 36.4390 0.20 . 1 . . . . . . . . 4666 1 202 . 1 1 21 21 LYS CG C 13 23.9660 0.20 . 1 . . . . . . . . 4666 1 203 . 1 1 21 21 LYS CD C 13 28.3070 0.20 . 1 . . . . . . . . 4666 1 204 . 1 1 21 21 LYS CE C 13 41.3030 0.20 . 1 . . . . . . . . 4666 1 205 . 1 1 22 22 ILE N N 15 124.9930 0.20 . 1 . . . . . . . . 4666 1 206 . 1 1 22 22 ILE H H 1 9.4920 0.02 . 1 . . . . . . . . 4666 1 207 . 1 1 22 22 ILE HA H 1 4.2950 0.02 . 1 . . . . . . . . 4666 1 208 . 1 1 22 22 ILE HB H 1 1.8970 0.02 . 1 . . . . . . . . 4666 1 209 . 1 1 22 22 ILE HG13 H 1 1.4630 0.02 . 2 . . . . . . . . 4666 1 210 . 1 1 22 22 ILE HG12 H 1 0.7380 0.02 . 2 . . . . . . . . 4666 1 211 . 1 1 22 22 ILE HG21 H 1 1.2030 0.02 . 1 . . . . . . . . 4666 1 212 . 1 1 22 22 ILE HG22 H 1 1.2030 0.02 . 1 . . . . . . . . 4666 1 213 . 1 1 22 22 ILE HG23 H 1 1.2030 0.02 . 1 . . . . . . . . 4666 1 214 . 1 1 22 22 ILE HD11 H 1 0.8130 0.02 . 1 . . . . . . . . 4666 1 215 . 1 1 22 22 ILE HD12 H 1 0.8130 0.02 . 1 . . . . . . . . 4666 1 216 . 1 1 22 22 ILE HD13 H 1 0.8130 0.02 . 1 . . . . . . . . 4666 1 217 . 1 1 22 22 ILE CA C 13 61.7610 0.20 . 1 . . . . . . . . 4666 1 218 . 1 1 22 22 ILE CB C 13 38.4100 0.20 . 1 . . . . . . . . 4666 1 219 . 1 1 22 22 ILE CG1 C 13 27.3370 0.20 . 1 . . . . . . . . 4666 1 220 . 1 1 22 22 ILE CG2 C 13 17.2920 0.20 . 1 . . . . . . . . 4666 1 221 . 1 1 22 22 ILE CD1 C 13 14.1940 0.20 . 1 . . . . . . . . 4666 1 222 . 1 1 23 23 LEU N N 15 126.2140 0.20 . 1 . . . . . . . . 4666 1 223 . 1 1 23 23 LEU H H 1 8.1010 0.02 . 1 . . . . . . . . 4666 1 224 . 1 1 23 23 LEU HA H 1 4.4960 0.02 . 1 . . . . . . . . 4666 1 225 . 1 1 23 23 LEU HB3 H 1 1.9270 0.02 . 1 . . . . . . . . 4666 1 226 . 1 1 23 23 LEU HB2 H 1 1.3990 0.02 . 1 . . . . . . . . 4666 1 227 . 1 1 23 23 LEU HG H 1 1.3670 0.02 . 1 . . . . . . . . 4666 1 228 . 1 1 23 23 LEU HD11 H 1 0.7910 0.02 . 2 . . . . . . . . 4666 1 229 . 1 1 23 23 LEU HD12 H 1 0.7910 0.02 . 2 . . . . . . . . 4666 1 230 . 1 1 23 23 LEU HD13 H 1 0.7910 0.02 . 2 . . . . . . . . 4666 1 231 . 1 1 23 23 LEU HD21 H 1 0.7020 0.02 . 2 . . . . . . . . 4666 1 232 . 1 1 23 23 LEU HD22 H 1 0.7020 0.02 . 2 . . . . . . . . 4666 1 233 . 1 1 23 23 LEU HD23 H 1 0.7020 0.02 . 2 . . . . . . . . 4666 1 234 . 1 1 23 23 LEU CA C 13 55.3630 0.20 . 1 . . . . . . . . 4666 1 235 . 1 1 23 23 LEU CB C 13 41.6990 0.20 . 1 . . . . . . . . 4666 1 236 . 1 1 23 23 LEU CG C 13 27.9350 0.20 . 1 . . . . . . . . 4666 1 237 . 1 1 23 23 LEU CD1 C 13 23.2940 0.20 . 1 . . . . . . . . 4666 1 238 . 1 1 23 23 LEU CD2 C 13 24.5630 0.20 . 1 . . . . . . . . 4666 1 239 . 1 1 24 24 VAL N N 15 108.7910 0.20 . 1 . . . . . . . . 4666 1 240 . 1 1 24 24 VAL H H 1 7.0470 0.02 . 1 . . . . . . . . 4666 1 241 . 1 1 24 24 VAL HA H 1 4.8250 0.02 . 1 . . . . . . . . 4666 1 242 . 1 1 24 24 VAL HB H 1 2.2520 0.02 . 1 . . . . . . . . 4666 1 243 . 1 1 24 24 VAL HG11 H 1 0.9260 0.02 . 1 . . . . . . . . 4666 1 244 . 1 1 24 24 VAL HG12 H 1 0.9260 0.02 . 1 . . . . . . . . 4666 1 245 . 1 1 24 24 VAL HG13 H 1 0.9260 0.02 . 1 . . . . . . . . 4666 1 246 . 1 1 24 24 VAL HG21 H 1 0.7370 0.02 . 1 . . . . . . . . 4666 1 247 . 1 1 24 24 VAL HG22 H 1 0.7370 0.02 . 1 . . . . . . . . 4666 1 248 . 1 1 24 24 VAL HG23 H 1 0.7370 0.02 . 1 . . . . . . . . 4666 1 249 . 1 1 24 24 VAL CA C 13 57.4730 0.20 . 1 . . . . . . . . 4666 1 250 . 1 1 24 24 VAL CB C 13 35.2920 0.20 . 1 . . . . . . . . 4666 1 251 . 1 1 24 24 VAL CG1 C 13 21.7010 0.20 . 1 . . . . . . . . 4666 1 252 . 1 1 24 24 VAL CG2 C 13 17.2690 0.20 . 1 . . . . . . . . 4666 1 253 . 1 1 25 25 LYS N N 15 118.5050 0.20 . 1 . . . . . . . . 4666 1 254 . 1 1 25 25 LYS H H 1 8.6770 0.02 . 1 . . . . . . . . 4666 1 255 . 1 1 25 25 LYS HA H 1 4.5840 0.02 . 1 . . . . . . . . 4666 1 256 . 1 1 25 25 LYS HB2 H 1 1.7690 0.02 . 1 . . . . . . . . 4666 1 257 . 1 1 25 25 LYS HB3 H 1 1.7690 0.02 . 1 . . . . . . . . 4666 1 258 . 1 1 25 25 LYS HD2 H 1 1.7030 0.02 . 1 . . . . . . . . 4666 1 259 . 1 1 25 25 LYS HD3 H 1 1.7030 0.02 . 1 . . . . . . . . 4666 1 260 . 1 1 25 25 LYS HG3 H 1 1.5170 0.02 . 2 . . . . . . . . 4666 1 261 . 1 1 25 25 LYS HG2 H 1 1.2950 0.02 . 2 . . . . . . . . 4666 1 262 . 1 1 25 25 LYS HE2 H 1 3.0560 0.02 . 1 . . . . . . . . 4666 1 263 . 1 1 25 25 LYS HE3 H 1 3.0560 0.02 . 1 . . . . . . . . 4666 1 264 . 1 1 25 25 LYS CA C 13 53.1690 0.20 . 1 . . . . . . . . 4666 1 265 . 1 1 25 25 LYS CB C 13 35.1050 0.20 . 1 . . . . . . . . 4666 1 266 . 1 1 25 25 LYS CG C 13 22.9740 0.20 . 1 . . . . . . . . 4666 1 267 . 1 1 25 25 LYS CD C 13 28.2810 0.20 . 1 . . . . . . . . 4666 1 268 . 1 1 25 25 LYS CE C 13 41.3250 0.20 . 1 . . . . . . . . 4666 1 269 . 1 1 26 26 GLU N N 15 119.8610 0.20 . 1 . . . . . . . . 4666 1 270 . 1 1 26 26 GLU H H 1 8.7320 0.02 . 1 . . . . . . . . 4666 1 271 . 1 1 26 26 GLU HA H 1 3.6030 0.02 . 1 . . . . . . . . 4666 1 272 . 1 1 26 26 GLU HG3 H 1 2.3270 0.02 . 2 . . . . . . . . 4666 1 273 . 1 1 26 26 GLU HG2 H 1 2.1450 0.02 . 2 . . . . . . . . 4666 1 274 . 1 1 26 26 GLU HB2 H 1 1.9590 0.02 . 2 . . . . . . . . 4666 1 275 . 1 1 26 26 GLU HB3 H 1 1.8990 0.02 . 2 . . . . . . . . 4666 1 276 . 1 1 26 26 GLU CA C 13 58.4350 0.20 . 1 . . . . . . . . 4666 1 277 . 1 1 26 26 GLU CB C 13 28.0340 0.20 . 1 . . . . . . . . 4666 1 278 . 1 1 26 26 GLU CG C 13 36.7910 0.20 . 1 . . . . . . . . 4666 1 279 . 1 1 27 27 GLY N N 15 113.7640 0.20 . 1 . . . . . . . . 4666 1 280 . 1 1 27 27 GLY H H 1 9.2220 0.02 . 1 . . . . . . . . 4666 1 281 . 1 1 27 27 GLY HA3 H 1 4.5250 0.02 . 2 . . . . . . . . 4666 1 282 . 1 1 27 27 GLY HA2 H 1 3.5700 0.02 . 2 . . . . . . . . 4666 1 283 . 1 1 27 27 GLY CA C 13 44.1060 0.20 . 1 . . . . . . . . 4666 1 284 . 1 1 28 28 ASP N N 15 121.5610 0.20 . 1 . . . . . . . . 4666 1 285 . 1 1 28 28 ASP H H 1 8.0760 0.02 . 1 . . . . . . . . 4666 1 286 . 1 1 28 28 ASP HA H 1 4.6670 0.02 . 1 . . . . . . . . 4666 1 287 . 1 1 28 28 ASP HB2 H 1 2.8280 0.02 . 2 . . . . . . . . 4666 1 288 . 1 1 28 28 ASP HB3 H 1 2.6290 0.02 . 2 . . . . . . . . 4666 1 289 . 1 1 28 28 ASP CA C 13 54.3770 0.20 . 1 . . . . . . . . 4666 1 290 . 1 1 28 28 ASP CB C 13 40.3680 0.20 . 1 . . . . . . . . 4666 1 291 . 1 1 29 29 THR N N 15 115.8980 0.20 . 1 . . . . . . . . 4666 1 292 . 1 1 29 29 THR H H 1 8.6910 0.02 . 1 . . . . . . . . 4666 1 293 . 1 1 29 29 THR HA H 1 4.8510 0.02 . 1 . . . . . . . . 4666 1 294 . 1 1 29 29 THR HB H 1 4.1370 0.02 . 1 . . . . . . . . 4666 1 295 . 1 1 29 29 THR HG21 H 1 1.2210 0.02 . 1 . . . . . . . . 4666 1 296 . 1 1 29 29 THR HG22 H 1 1.2210 0.02 . 1 . . . . . . . . 4666 1 297 . 1 1 29 29 THR HG23 H 1 1.2210 0.02 . 1 . . . . . . . . 4666 1 298 . 1 1 29 29 THR CA C 13 61.5170 0.20 . 1 . . . . . . . . 4666 1 299 . 1 1 29 29 THR CB C 13 69.2220 0.20 . 1 . . . . . . . . 4666 1 300 . 1 1 29 29 THR CG2 C 13 21.1830 0.20 . 1 . . . . . . . . 4666 1 301 . 1 1 30 30 VAL N N 15 118.2460 0.20 . 1 . . . . . . . . 4666 1 302 . 1 1 30 30 VAL H H 1 9.1510 0.02 . 1 . . . . . . . . 4666 1 303 . 1 1 30 30 VAL HA H 1 4.9500 0.02 . 1 . . . . . . . . 4666 1 304 . 1 1 30 30 VAL HB H 1 1.7460 0.02 . 1 . . . . . . . . 4666 1 305 . 1 1 30 30 VAL HG11 H 1 0.6760 0.02 . 1 . . . . . . . . 4666 1 306 . 1 1 30 30 VAL HG12 H 1 0.6760 0.02 . 1 . . . . . . . . 4666 1 307 . 1 1 30 30 VAL HG13 H 1 0.6760 0.02 . 1 . . . . . . . . 4666 1 308 . 1 1 30 30 VAL HG21 H 1 0.6090 0.02 . 1 . . . . . . . . 4666 1 309 . 1 1 30 30 VAL HG22 H 1 0.6090 0.02 . 1 . . . . . . . . 4666 1 310 . 1 1 30 30 VAL HG23 H 1 0.6090 0.02 . 1 . . . . . . . . 4666 1 311 . 1 1 30 30 VAL CA C 13 57.4810 0.20 . 1 . . . . . . . . 4666 1 312 . 1 1 30 30 VAL CB C 13 34.6570 0.20 . 1 . . . . . . . . 4666 1 313 . 1 1 30 30 VAL CG1 C 13 22.0540 0.20 . 1 . . . . . . . . 4666 1 314 . 1 1 30 30 VAL CG2 C 13 18.2530 0.20 . 1 . . . . . . . . 4666 1 315 . 1 1 31 31 LYS N N 15 122.3130 0.20 . 1 . . . . . . . . 4666 1 316 . 1 1 31 31 LYS H H 1 8.0060 0.02 . 1 . . . . . . . . 4666 1 317 . 1 1 31 31 LYS HA H 1 4.9280 0.02 . 1 . . . . . . . . 4666 1 318 . 1 1 31 31 LYS HB3 H 1 1.7870 0.02 . 1 . . . . . . . . 4666 1 319 . 1 1 31 31 LYS HD2 H 1 1.6710 0.02 . 1 . . . . . . . . 4666 1 320 . 1 1 31 31 LYS HD3 H 1 1.6710 0.02 . 1 . . . . . . . . 4666 1 321 . 1 1 31 31 LYS HB2 H 1 1.6160 0.02 . 1 . . . . . . . . 4666 1 322 . 1 1 31 31 LYS HG2 H 1 1.4610 0.02 . 1 . . . . . . . . 4666 1 323 . 1 1 31 31 LYS HG3 H 1 1.4610 0.02 . 1 . . . . . . . . 4666 1 324 . 1 1 31 31 LYS HE2 H 1 3.0000 0.02 . 1 . . . . . . . . 4666 1 325 . 1 1 31 31 LYS HE3 H 1 3.0000 0.02 . 1 . . . . . . . . 4666 1 326 . 1 1 31 31 LYS CA C 13 52.0100 0.20 . 1 . . . . . . . . 4666 1 327 . 1 1 31 31 LYS CB C 13 34.2510 0.20 . 1 . . . . . . . . 4666 1 328 . 1 1 31 31 LYS CG C 13 23.6580 0.20 . 1 . . . . . . . . 4666 1 329 . 1 1 31 31 LYS CD C 13 27.9550 0.20 . 1 . . . . . . . . 4666 1 330 . 1 1 31 31 LYS CE C 13 41.3290 0.20 . 1 . . . . . . . . 4666 1 331 . 1 1 32 32 ALA N N 15 123.3120 0.20 . 1 . . . . . . . . 4666 1 332 . 1 1 32 32 ALA H H 1 8.9160 0.02 . 1 . . . . . . . . 4666 1 333 . 1 1 32 32 ALA HA H 1 3.4590 0.02 . 1 . . . . . . . . 4666 1 334 . 1 1 32 32 ALA HB1 H 1 1.2100 0.02 . 1 . . . . . . . . 4666 1 335 . 1 1 32 32 ALA HB2 H 1 1.2100 0.02 . 1 . . . . . . . . 4666 1 336 . 1 1 32 32 ALA HB3 H 1 1.2100 0.02 . 1 . . . . . . . . 4666 1 337 . 1 1 32 32 ALA CA C 13 52.7680 0.20 . 1 . . . . . . . . 4666 1 338 . 1 1 32 32 ALA CB C 13 17.2870 0.20 . 1 . . . . . . . . 4666 1 339 . 1 1 33 33 GLY N N 15 112.3210 0.20 . 1 . . . . . . . . 4666 1 340 . 1 1 33 33 GLY H H 1 9.3310 0.02 . 1 . . . . . . . . 4666 1 341 . 1 1 33 33 GLY HA3 H 1 4.3350 0.02 . 2 . . . . . . . . 4666 1 342 . 1 1 33 33 GLY HA2 H 1 3.5250 0.02 . 2 . . . . . . . . 4666 1 343 . 1 1 33 33 GLY CA C 13 44.1710 0.20 . 1 . . . . . . . . 4666 1 344 . 1 1 34 34 GLN N N 15 123.2460 0.20 . 1 . . . . . . . . 4666 1 345 . 1 1 34 34 GLN H H 1 8.4210 0.02 . 1 . . . . . . . . 4666 1 346 . 1 1 34 34 GLN HA H 1 4.1730 0.02 . 1 . . . . . . . . 4666 1 347 . 1 1 34 34 GLN HG3 H 1 2.4120 0.02 . 2 . . . . . . . . 4666 1 348 . 1 1 34 34 GLN HB2 H 1 2.2990 0.02 . 1 . . . . . . . . 4666 1 349 . 1 1 34 34 GLN HG2 H 1 2.2330 0.02 . 2 . . . . . . . . 4666 1 350 . 1 1 34 34 GLN HB3 H 1 1.9720 0.02 . 1 . . . . . . . . 4666 1 351 . 1 1 34 34 GLN HE21 H 1 7.3770 0.02 . 1 . . . . . . . . 4666 1 352 . 1 1 34 34 GLN HE22 H 1 7.6160 0.02 . 1 . . . . . . . . 4666 1 353 . 1 1 34 34 GLN NE2 N 15 110.7370 0.20 . 1 . . . . . . . . 4666 1 354 . 1 1 34 34 GLN CA C 13 55.3410 0.20 . 1 . . . . . . . . 4666 1 355 . 1 1 34 34 GLN CB C 13 29.7520 0.20 . 1 . . . . . . . . 4666 1 356 . 1 1 34 34 GLN CG C 13 31.9700 0.20 . 1 . . . . . . . . 4666 1 357 . 1 1 35 35 THR N N 15 125.1850 0.20 . 1 . . . . . . . . 4666 1 358 . 1 1 35 35 THR H H 1 8.9270 0.02 . 1 . . . . . . . . 4666 1 359 . 1 1 35 35 THR HA H 1 4.7580 0.02 . 1 . . . . . . . . 4666 1 360 . 1 1 35 35 THR HB H 1 3.8430 0.02 . 1 . . . . . . . . 4666 1 361 . 1 1 35 35 THR HG21 H 1 1.1310 0.02 . 1 . . . . . . . . 4666 1 362 . 1 1 35 35 THR HG22 H 1 1.1310 0.02 . 1 . . . . . . . . 4666 1 363 . 1 1 35 35 THR HG23 H 1 1.1310 0.02 . 1 . . . . . . . . 4666 1 364 . 1 1 35 35 THR CA C 13 63.0000 0.20 . 1 . . . . . . . . 4666 1 365 . 1 1 35 35 THR CB C 13 67.7570 0.20 . 1 . . . . . . . . 4666 1 366 . 1 1 35 35 THR CG2 C 13 22.3550 0.20 . 1 . . . . . . . . 4666 1 367 . 1 1 36 36 VAL N N 15 117.7920 0.20 . 1 . . . . . . . . 4666 1 368 . 1 1 36 36 VAL H H 1 9.2330 0.02 . 1 . . . . . . . . 4666 1 369 . 1 1 36 36 VAL HA H 1 4.6020 0.02 . 1 . . . . . . . . 4666 1 370 . 1 1 36 36 VAL HB H 1 2.1430 0.02 . 1 . . . . . . . . 4666 1 371 . 1 1 36 36 VAL HG11 H 1 0.8670 0.02 . 1 . . . . . . . . 4666 1 372 . 1 1 36 36 VAL HG12 H 1 0.8670 0.02 . 1 . . . . . . . . 4666 1 373 . 1 1 36 36 VAL HG13 H 1 0.8670 0.02 . 1 . . . . . . . . 4666 1 374 . 1 1 36 36 VAL HG21 H 1 0.7730 0.02 . 1 . . . . . . . . 4666 1 375 . 1 1 36 36 VAL HG22 H 1 0.7730 0.02 . 1 . . . . . . . . 4666 1 376 . 1 1 36 36 VAL HG23 H 1 0.7730 0.02 . 1 . . . . . . . . 4666 1 377 . 1 1 36 36 VAL CA C 13 60.5560 0.20 . 1 . . . . . . . . 4666 1 378 . 1 1 36 36 VAL CB C 13 32.0540 0.20 . 1 . . . . . . . . 4666 1 379 . 1 1 36 36 VAL CG1 C 13 22.0500 0.20 . 1 . . . . . . . . 4666 1 380 . 1 1 36 36 VAL CG2 C 13 17.7000 0.20 . 1 . . . . . . . . 4666 1 381 . 1 1 37 37 LEU N N 15 121.6090 0.20 . 1 . . . . . . . . 4666 1 382 . 1 1 37 37 LEU H H 1 7.9020 0.02 . 1 . . . . . . . . 4666 1 383 . 1 1 37 37 LEU HA H 1 4.8570 0.02 . 1 . . . . . . . . 4666 1 384 . 1 1 37 37 LEU HB3 H 1 1.9010 0.02 . 1 . . . . . . . . 4666 1 385 . 1 1 37 37 LEU HB2 H 1 1.6100 0.02 . 1 . . . . . . . . 4666 1 386 . 1 1 37 37 LEU HG H 1 1.9640 0.02 . 1 . . . . . . . . 4666 1 387 . 1 1 37 37 LEU HD11 H 1 0.8550 0.02 . 1 . . . . . . . . 4666 1 388 . 1 1 37 37 LEU HD12 H 1 0.8550 0.02 . 1 . . . . . . . . 4666 1 389 . 1 1 37 37 LEU HD13 H 1 0.8550 0.02 . 1 . . . . . . . . 4666 1 390 . 1 1 37 37 LEU HD21 H 1 0.8490 0.02 . 1 . . . . . . . . 4666 1 391 . 1 1 37 37 LEU HD22 H 1 0.8490 0.02 . 1 . . . . . . . . 4666 1 392 . 1 1 37 37 LEU HD23 H 1 0.8490 0.02 . 1 . . . . . . . . 4666 1 393 . 1 1 37 37 LEU CA C 13 54.9770 0.20 . 1 . . . . . . . . 4666 1 394 . 1 1 37 37 LEU CB C 13 44.9700 0.20 . 1 . . . . . . . . 4666 1 395 . 1 1 37 37 LEU CG C 13 26.1160 0.20 . 1 . . . . . . . . 4666 1 396 . 1 1 37 37 LEU CD1 C 13 27.6600 0.20 . 1 . . . . . . . . 4666 1 397 . 1 1 37 37 LEU CD2 C 13 27.0150 0.20 . 1 . . . . . . . . 4666 1 398 . 1 1 38 38 VAL N N 15 122.2280 0.20 . 1 . . . . . . . . 4666 1 399 . 1 1 38 38 VAL H H 1 8.9800 0.02 . 1 . . . . . . . . 4666 1 400 . 1 1 38 38 VAL HA H 1 4.7030 0.02 . 1 . . . . . . . . 4666 1 401 . 1 1 38 38 VAL HB H 1 1.8040 0.02 . 1 . . . . . . . . 4666 1 402 . 1 1 38 38 VAL HG11 H 1 0.8620 0.02 . 1 . . . . . . . . 4666 1 403 . 1 1 38 38 VAL HG12 H 1 0.8620 0.02 . 1 . . . . . . . . 4666 1 404 . 1 1 38 38 VAL HG13 H 1 0.8620 0.02 . 1 . . . . . . . . 4666 1 405 . 1 1 38 38 VAL CA C 13 61.1230 0.20 . 1 . . . . . . . . 4666 1 406 . 1 1 38 38 VAL CB C 13 34.2010 0.20 . 1 . . . . . . . . 4666 1 407 . 1 1 38 38 VAL CG1 C 13 20.5830 0.20 . 1 . . . . . . . . 4666 1 408 . 1 1 39 39 LEU N N 15 128.2510 0.20 . 1 . . . . . . . . 4666 1 409 . 1 1 39 39 LEU H H 1 8.9220 0.02 . 1 . . . . . . . . 4666 1 410 . 1 1 39 39 LEU HA H 1 5.0740 0.02 . 1 . . . . . . . . 4666 1 411 . 1 1 39 39 LEU HB2 H 1 1.3800 0.02 . 1 . . . . . . . . 4666 1 412 . 1 1 39 39 LEU HB3 H 1 1.3800 0.02 . 1 . . . . . . . . 4666 1 413 . 1 1 39 39 LEU HG H 1 1.4580 0.02 . 2 . . . . . . . . 4666 1 414 . 1 1 39 39 LEU HD21 H 1 0.7000 0.02 . 2 . . . . . . . . 4666 1 415 . 1 1 39 39 LEU HD22 H 1 0.7000 0.02 . 2 . . . . . . . . 4666 1 416 . 1 1 39 39 LEU HD23 H 1 0.7000 0.02 . 2 . . . . . . . . 4666 1 417 . 1 1 39 39 LEU HD11 H 1 0.7200 0.02 . 2 . . . . . . . . 4666 1 418 . 1 1 39 39 LEU HD12 H 1 0.7200 0.02 . 2 . . . . . . . . 4666 1 419 . 1 1 39 39 LEU HD13 H 1 0.7200 0.02 . 2 . . . . . . . . 4666 1 420 . 1 1 39 39 LEU CA C 13 51.8930 0.20 . 1 . . . . . . . . 4666 1 421 . 1 1 39 39 LEU CB C 13 45.5950 0.20 . 1 . . . . . . . . 4666 1 422 . 1 1 39 39 LEU CG C 13 26.3800 0.20 . 1 . . . . . . . . 4666 1 423 . 1 1 39 39 LEU CD1 C 13 25.1620 0.20 . 1 . . . . . . . . 4666 1 424 . 1 1 39 39 LEU CD2 C 13 24.8720 0.20 . 1 . . . . . . . . 4666 1 425 . 1 1 40 40 GLU N N 15 123.7530 0.20 . 1 . . . . . . . . 4666 1 426 . 1 1 40 40 GLU H H 1 9.5050 0.02 . 1 . . . . . . . . 4666 1 427 . 1 1 40 40 GLU HA H 1 5.0460 0.02 . 1 . . . . . . . . 4666 1 428 . 1 1 40 40 GLU HG3 H 1 2.1200 0.02 . 2 . . . . . . . . 4666 1 429 . 1 1 40 40 GLU HB3 H 1 2.0070 0.02 . 2 . . . . . . . . 4666 1 430 . 1 1 40 40 GLU HG2 H 1 1.9700 0.02 . 2 . . . . . . . . 4666 1 431 . 1 1 40 40 GLU HB2 H 1 1.8770 0.02 . 2 . . . . . . . . 4666 1 432 . 1 1 40 40 GLU CA C 13 54.3460 0.20 . 1 . . . . . . . . 4666 1 433 . 1 1 40 40 GLU CB C 13 31.3820 0.20 . 1 . . . . . . . . 4666 1 434 . 1 1 40 40 GLU CG C 13 35.7190 0.20 . 1 . . . . . . . . 4666 1 435 . 1 1 41 41 ALA N N 15 128.7520 0.20 . 1 . . . . . . . . 4666 1 436 . 1 1 41 41 ALA H H 1 8.6060 0.02 . 1 . . . . . . . . 4666 1 437 . 1 1 41 41 ALA HA H 1 4.7060 0.02 . 1 . . . . . . . . 4666 1 438 . 1 1 41 41 ALA HB1 H 1 1.4710 0.02 . 1 . . . . . . . . 4666 1 439 . 1 1 41 41 ALA HB2 H 1 1.4710 0.02 . 1 . . . . . . . . 4666 1 440 . 1 1 41 41 ALA HB3 H 1 1.4710 0.02 . 1 . . . . . . . . 4666 1 441 . 1 1 41 41 ALA CA C 13 51.3250 0.20 . 1 . . . . . . . . 4666 1 442 . 1 1 41 41 ALA CB C 13 20.8030 0.20 . 1 . . . . . . . . 4666 1 443 . 1 1 42 42 MET N N 15 122.3120 0.20 . 1 . . . . . . . . 4666 1 444 . 1 1 42 42 MET H H 1 9.3600 0.02 . 1 . . . . . . . . 4666 1 445 . 1 1 42 42 MET HA H 1 4.0540 0.02 . 1 . . . . . . . . 4666 1 446 . 1 1 42 42 MET HG3 H 1 2.6310 0.02 . 2 . . . . . . . . 4666 1 447 . 1 1 42 42 MET HG2 H 1 2.5380 0.02 . 2 . . . . . . . . 4666 1 448 . 1 1 42 42 MET HB3 H 1 2.2030 0.02 . 2 . . . . . . . . 4666 1 449 . 1 1 42 42 MET HB2 H 1 2.1600 0.02 . 2 . . . . . . . . 4666 1 450 . 1 1 42 42 MET HE1 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 451 . 1 1 42 42 MET HE2 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 452 . 1 1 42 42 MET HE3 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 453 . 1 1 42 42 MET CA C 13 55.8060 0.20 . 1 . . . . . . . . 4666 1 454 . 1 1 42 42 MET CB C 13 29.1460 0.20 . 1 . . . . . . . . 4666 1 455 . 1 1 42 42 MET CG C 13 31.7650 0.20 . 1 . . . . . . . . 4666 1 456 . 1 1 42 42 MET CE C 13 16.9000 0.20 . 1 . . . . . . . . 4666 1 457 . 1 1 43 43 LYS N N 15 110.3130 0.20 . 1 . . . . . . . . 4666 1 458 . 1 1 43 43 LYS H H 1 8.8170 0.02 . 1 . . . . . . . . 4666 1 459 . 1 1 43 43 LYS HA H 1 3.8220 0.02 . 1 . . . . . . . . 4666 1 460 . 1 1 43 43 LYS HB2 H 1 2.1030 0.02 . 2 . . . . . . . . 4666 1 461 . 1 1 43 43 LYS HB3 H 1 1.9810 0.02 . 2 . . . . . . . . 4666 1 462 . 1 1 43 43 LYS HD3 H 1 1.5510 0.02 . 2 . . . . . . . . 4666 1 463 . 1 1 43 43 LYS HD2 H 1 1.4730 0.02 . 2 . . . . . . . . 4666 1 464 . 1 1 43 43 LYS HG2 H 1 1.3000 0.02 . 1 . . . . . . . . 4666 1 465 . 1 1 43 43 LYS HG3 H 1 1.3000 0.02 . 1 . . . . . . . . 4666 1 466 . 1 1 43 43 LYS NZ N 15 127.4650 0.20 . 1 . . . . . . . . 4666 1 467 . 1 1 43 43 LYS HZ1 H 1 8.0380 0.02 . 1 . . . . . . . . 4666 1 468 . 1 1 43 43 LYS HZ2 H 1 8.0380 0.02 . 1 . . . . . . . . 4666 1 469 . 1 1 43 43 LYS HZ3 H 1 8.0380 0.02 . 1 . . . . . . . . 4666 1 470 . 1 1 43 43 LYS HE2 H 1 3.1760 0.02 . 1 . . . . . . . . 4666 1 471 . 1 1 43 43 LYS HE3 H 1 3.1760 0.02 . 1 . . . . . . . . 4666 1 472 . 1 1 43 43 LYS CA C 13 57.1460 0.20 . 1 . . . . . . . . 4666 1 473 . 1 1 43 43 LYS CB C 13 29.6800 0.20 . 1 . . . . . . . . 4666 1 474 . 1 1 43 43 LYS CG C 13 25.1550 0.20 . 1 . . . . . . . . 4666 1 475 . 1 1 43 43 LYS CD C 13 29.8340 0.20 . 1 . . . . . . . . 4666 1 476 . 1 1 43 43 LYS CE C 13 41.2410 0.20 . 1 . . . . . . . . 4666 1 477 . 1 1 44 44 MET N N 15 118.7390 0.20 . 1 . . . . . . . . 4666 1 478 . 1 1 44 44 MET H H 1 7.9110 0.02 . 1 . . . . . . . . 4666 1 479 . 1 1 44 44 MET HA H 1 4.7780 0.02 . 1 . . . . . . . . 4666 1 480 . 1 1 44 44 MET HG2 H 1 2.5670 0.02 . 1 . . . . . . . . 4666 1 481 . 1 1 44 44 MET HG3 H 1 2.5670 0.02 . 1 . . . . . . . . 4666 1 482 . 1 1 44 44 MET HB2 H 1 2.0910 0.02 . 1 . . . . . . . . 4666 1 483 . 1 1 44 44 MET HB3 H 1 2.0910 0.02 . 1 . . . . . . . . 4666 1 484 . 1 1 44 44 MET HE1 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 485 . 1 1 44 44 MET HE2 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 486 . 1 1 44 44 MET HE3 H 1 2.1400 0.02 . 1 . . . . . . . . 4666 1 487 . 1 1 44 44 MET CA C 13 53.5700 0.20 . 1 . . . . . . . . 4666 1 488 . 1 1 44 44 MET CB C 13 34.1710 0.20 . 1 . . . . . . . . 4666 1 489 . 1 1 44 44 MET CG C 13 30.8120 0.20 . 1 . . . . . . . . 4666 1 490 . 1 1 44 44 MET CE C 13 16.9000 0.20 . 1 . . . . . . . . 4666 1 491 . 1 1 45 45 GLU N N 15 123.4910 0.20 . 1 . . . . . . . . 4666 1 492 . 1 1 45 45 GLU H H 1 8.7220 0.02 . 1 . . . . . . . . 4666 1 493 . 1 1 45 45 GLU HA H 1 4.9770 0.02 . 1 . . . . . . . . 4666 1 494 . 1 1 45 45 GLU HG3 H 1 2.2940 0.02 . 2 . . . . . . . . 4666 1 495 . 1 1 45 45 GLU HB2 H 1 1.9660 0.02 . 1 . . . . . . . . 4666 1 496 . 1 1 45 45 GLU HG2 H 1 1.9410 0.02 . 2 . . . . . . . . 4666 1 497 . 1 1 45 45 GLU HB3 H 1 1.7500 0.02 . 1 . . . . . . . . 4666 1 498 . 1 1 45 45 GLU CA C 13 55.2280 0.20 . 1 . . . . . . . . 4666 1 499 . 1 1 45 45 GLU CB C 13 30.7140 0.20 . 1 . . . . . . . . 4666 1 500 . 1 1 45 45 GLU CG C 13 36.3510 0.20 . 1 . . . . . . . . 4666 1 501 . 1 1 46 46 THR N N 15 120.9620 0.20 . 1 . . . . . . . . 4666 1 502 . 1 1 46 46 THR H H 1 9.3110 0.02 . 1 . . . . . . . . 4666 1 503 . 1 1 46 46 THR HA H 1 4.4740 0.02 . 1 . . . . . . . . 4666 1 504 . 1 1 46 46 THR HB H 1 3.7960 0.02 . 1 . . . . . . . . 4666 1 505 . 1 1 46 46 THR HG21 H 1 1.1060 0.02 . 1 . . . . . . . . 4666 1 506 . 1 1 46 46 THR HG22 H 1 1.1060 0.02 . 1 . . . . . . . . 4666 1 507 . 1 1 46 46 THR HG23 H 1 1.1060 0.02 . 1 . . . . . . . . 4666 1 508 . 1 1 46 46 THR CA C 13 61.4770 0.20 . 1 . . . . . . . . 4666 1 509 . 1 1 46 46 THR CB C 13 70.5710 0.20 . 1 . . . . . . . . 4666 1 510 . 1 1 46 46 THR CG2 C 13 19.9080 0.20 . 1 . . . . . . . . 4666 1 511 . 1 1 47 47 GLU N N 15 127.3010 0.20 . 1 . . . . . . . . 4666 1 512 . 1 1 47 47 GLU H H 1 8.9210 0.02 . 1 . . . . . . . . 4666 1 513 . 1 1 47 47 GLU HA H 1 4.2650 0.02 . 1 . . . . . . . . 4666 1 514 . 1 1 47 47 GLU HG3 H 1 2.4120 0.02 . 2 . . . . . . . . 4666 1 515 . 1 1 47 47 GLU HG2 H 1 2.1760 0.02 . 2 . . . . . . . . 4666 1 516 . 1 1 47 47 GLU HB3 H 1 2.0590 0.02 . 2 . . . . . . . . 4666 1 517 . 1 1 47 47 GLU HB2 H 1 2.0080 0.02 . 2 . . . . . . . . 4666 1 518 . 1 1 47 47 GLU CA C 13 56.2200 0.20 . 1 . . . . . . . . 4666 1 519 . 1 1 47 47 GLU CB C 13 29.4540 0.20 . 1 . . . . . . . . 4666 1 520 . 1 1 47 47 GLU CG C 13 36.2020 0.20 . 1 . . . . . . . . 4666 1 521 . 1 1 48 48 ILE N N 15 123.8100 0.20 . 1 . . . . . . . . 4666 1 522 . 1 1 48 48 ILE H H 1 8.8020 0.02 . 1 . . . . . . . . 4666 1 523 . 1 1 48 48 ILE HA H 1 4.2880 0.02 . 1 . . . . . . . . 4666 1 524 . 1 1 48 48 ILE HB H 1 2.0790 0.02 . 1 . . . . . . . . 4666 1 525 . 1 1 48 48 ILE HG21 H 1 0.7630 0.02 . 1 . . . . . . . . 4666 1 526 . 1 1 48 48 ILE HG22 H 1 0.7630 0.02 . 1 . . . . . . . . 4666 1 527 . 1 1 48 48 ILE HG23 H 1 0.7630 0.02 . 1 . . . . . . . . 4666 1 528 . 1 1 48 48 ILE HG13 H 1 1.3990 0.02 . 2 . . . . . . . . 4666 1 529 . 1 1 48 48 ILE HG12 H 1 1.1600 0.02 . 2 . . . . . . . . 4666 1 530 . 1 1 48 48 ILE HD11 H 1 0.6920 0.02 . 1 . . . . . . . . 4666 1 531 . 1 1 48 48 ILE HD12 H 1 0.6920 0.02 . 1 . . . . . . . . 4666 1 532 . 1 1 48 48 ILE HD13 H 1 0.6920 0.02 . 1 . . . . . . . . 4666 1 533 . 1 1 48 48 ILE CA C 13 58.0850 0.20 . 1 . . . . . . . . 4666 1 534 . 1 1 48 48 ILE CB C 13 35.7040 0.20 . 1 . . . . . . . . 4666 1 535 . 1 1 48 48 ILE CG1 C 13 26.7490 0.20 . 1 . . . . . . . . 4666 1 536 . 1 1 48 48 ILE CG2 C 13 16.6860 0.20 . 1 . . . . . . . . 4666 1 537 . 1 1 48 48 ILE CD1 C 13 11.0940 0.20 . 1 . . . . . . . . 4666 1 538 . 1 1 49 49 ASN N N 15 126.1060 0.20 . 1 . . . . . . . . 4666 1 539 . 1 1 49 49 ASN H H 1 8.7180 0.02 . 1 . . . . . . . . 4666 1 540 . 1 1 49 49 ASN HA H 1 5.6000 0.02 . 1 . . . . . . . . 4666 1 541 . 1 1 49 49 ASN HB2 H 1 2.4880 0.02 . 2 . . . . . . . . 4666 1 542 . 1 1 49 49 ASN HB3 H 1 2.1470 0.02 . 2 . . . . . . . . 4666 1 543 . 1 1 49 49 ASN HD21 H 1 6.8690 0.02 . 1 . . . . . . . . 4666 1 544 . 1 1 49 49 ASN HD22 H 1 7.0220 0.02 . 1 . . . . . . . . 4666 1 545 . 1 1 49 49 ASN ND2 N 15 109.8220 0.20 . 1 . . . . . . . . 4666 1 546 . 1 1 49 49 ASN CA C 13 50.0880 0.20 . 1 . . . . . . . . 4666 1 547 . 1 1 49 49 ASN CB C 13 39.7320 0.20 . 1 . . . . . . . . 4666 1 548 . 1 1 50 50 ALA N N 15 124.7110 0.20 . 1 . . . . . . . . 4666 1 549 . 1 1 50 50 ALA H H 1 9.0820 0.02 . 1 . . . . . . . . 4666 1 550 . 1 1 50 50 ALA HA H 1 4.3510 0.02 . 1 . . . . . . . . 4666 1 551 . 1 1 50 50 ALA HB1 H 1 1.4150 0.02 . 1 . . . . . . . . 4666 1 552 . 1 1 50 50 ALA HB2 H 1 1.4150 0.02 . 1 . . . . . . . . 4666 1 553 . 1 1 50 50 ALA HB3 H 1 1.4150 0.02 . 1 . . . . . . . . 4666 1 554 . 1 1 50 50 ALA CA C 13 49.3670 0.20 . 1 . . . . . . . . 4666 1 555 . 1 1 50 50 ALA CB C 13 16.6960 0.20 . 1 . . . . . . . . 4666 1 556 . 1 1 51 51 PRO HA H 1 4.5400 0.02 . 1 . . . . . . . . 4666 1 557 . 1 1 51 51 PRO HB3 H 1 2.3690 0.02 . 1 . . . . . . . . 4666 1 558 . 1 1 51 51 PRO HG3 H 1 2.2000 0.02 . 1 . . . . . . . . 4666 1 559 . 1 1 51 51 PRO HG2 H 1 2.1210 0.02 . 1 . . . . . . . . 4666 1 560 . 1 1 51 51 PRO HB2 H 1 2.1040 0.02 . 1 . . . . . . . . 4666 1 561 . 1 1 51 51 PRO HD3 H 1 3.9980 0.02 . 1 . . . . . . . . 4666 1 562 . 1 1 51 51 PRO HD2 H 1 3.7990 0.02 . 1 . . . . . . . . 4666 1 563 . 1 1 51 51 PRO CA C 13 63.3570 0.20 . 1 . . . . . . . . 4666 1 564 . 1 1 51 51 PRO CB C 13 31.6330 0.20 . 1 . . . . . . . . 4666 1 565 . 1 1 51 51 PRO CG C 13 26.3940 0.20 . 1 . . . . . . . . 4666 1 566 . 1 1 51 51 PRO CD C 13 50.5950 0.20 . 1 . . . . . . . . 4666 1 567 . 1 1 52 52 THR N N 15 108.1320 0.20 . 1 . . . . . . . . 4666 1 568 . 1 1 52 52 THR H H 1 7.3310 0.02 . 1 . . . . . . . . 4666 1 569 . 1 1 52 52 THR HA H 1 4.5390 0.02 . 1 . . . . . . . . 4666 1 570 . 1 1 52 52 THR HB H 1 4.2700 0.02 . 1 . . . . . . . . 4666 1 571 . 1 1 52 52 THR HG21 H 1 1.0900 0.02 . 1 . . . . . . . . 4666 1 572 . 1 1 52 52 THR HG22 H 1 1.0900 0.02 . 1 . . . . . . . . 4666 1 573 . 1 1 52 52 THR HG23 H 1 1.0900 0.02 . 1 . . . . . . . . 4666 1 574 . 1 1 52 52 THR CA C 13 58.3610 0.20 . 1 . . . . . . . . 4666 1 575 . 1 1 52 52 THR CB C 13 71.3580 0.20 . 1 . . . . . . . . 4666 1 576 . 1 1 52 52 THR CG2 C 13 19.5530 0.20 . 1 . . . . . . . . 4666 1 577 . 1 1 53 53 ASP N N 15 119.3620 0.20 . 1 . . . . . . . . 4666 1 578 . 1 1 53 53 ASP H H 1 8.2140 0.02 . 1 . . . . . . . . 4666 1 579 . 1 1 53 53 ASP HA H 1 4.7630 0.02 . 1 . . . . . . . . 4666 1 580 . 1 1 53 53 ASP HB3 H 1 2.8680 0.02 . 1 . . . . . . . . 4666 1 581 . 1 1 53 53 ASP HB2 H 1 2.5830 0.02 . 1 . . . . . . . . 4666 1 582 . 1 1 53 53 ASP CA C 13 53.2000 0.20 . 1 . . . . . . . . 4666 1 583 . 1 1 53 53 ASP CB C 13 40.6900 0.20 . 1 . . . . . . . . 4666 1 584 . 1 1 54 54 GLY N N 15 108.0300 0.20 . 1 . . . . . . . . 4666 1 585 . 1 1 54 54 GLY H H 1 8.2050 0.02 . 1 . . . . . . . . 4666 1 586 . 1 1 54 54 GLY HA3 H 1 4.0720 0.02 . 2 . . . . . . . . 4666 1 587 . 1 1 54 54 GLY HA2 H 1 4.0140 0.02 . 2 . . . . . . . . 4666 1 588 . 1 1 54 54 GLY CA C 13 45.2280 0.20 . 1 . . . . . . . . 4666 1 589 . 1 1 55 55 LYS N N 15 121.1260 0.20 . 1 . . . . . . . . 4666 1 590 . 1 1 55 55 LYS H H 1 8.9840 0.02 . 1 . . . . . . . . 4666 1 591 . 1 1 55 55 LYS HA H 1 5.1530 0.02 . 1 . . . . . . . . 4666 1 592 . 1 1 55 55 LYS HB2 H 1 1.6520 0.02 . 1 . . . . . . . . 4666 1 593 . 1 1 55 55 LYS HB3 H 1 1.6520 0.02 . 1 . . . . . . . . 4666 1 594 . 1 1 55 55 LYS HG3 H 1 1.2820 0.02 . 2 . . . . . . . . 4666 1 595 . 1 1 55 55 LYS HG2 H 1 1.2290 0.02 . 2 . . . . . . . . 4666 1 596 . 1 1 55 55 LYS HD2 H 1 1.6460 0.02 . 1 . . . . . . . . 4666 1 597 . 1 1 55 55 LYS HD3 H 1 1.6460 0.02 . 1 . . . . . . . . 4666 1 598 . 1 1 55 55 LYS HE2 H 1 2.9470 0.02 . 1 . . . . . . . . 4666 1 599 . 1 1 55 55 LYS HE3 H 1 2.9470 0.02 . 1 . . . . . . . . 4666 1 600 . 1 1 55 55 LYS CA C 13 53.1680 0.20 . 1 . . . . . . . . 4666 1 601 . 1 1 55 55 LYS CB C 13 34.2430 0.20 . 1 . . . . . . . . 4666 1 602 . 1 1 55 55 LYS CG C 13 23.9060 0.20 . 1 . . . . . . . . 4666 1 603 . 1 1 55 55 LYS CD C 13 28.4770 0.20 . 1 . . . . . . . . 4666 1 604 . 1 1 55 55 LYS CE C 13 41.0780 0.20 . 1 . . . . . . . . 4666 1 605 . 1 1 56 56 VAL N N 15 123.2930 0.20 . 1 . . . . . . . . 4666 1 606 . 1 1 56 56 VAL H H 1 9.2110 0.02 . 1 . . . . . . . . 4666 1 607 . 1 1 56 56 VAL HA H 1 3.8790 0.02 . 1 . . . . . . . . 4666 1 608 . 1 1 56 56 VAL HB H 1 2.3620 0.02 . 1 . . . . . . . . 4666 1 609 . 1 1 56 56 VAL HG11 H 1 0.8120 0.02 . 1 . . . . . . . . 4666 1 610 . 1 1 56 56 VAL HG12 H 1 0.8120 0.02 . 1 . . . . . . . . 4666 1 611 . 1 1 56 56 VAL HG13 H 1 0.8120 0.02 . 1 . . . . . . . . 4666 1 612 . 1 1 56 56 VAL HG21 H 1 0.6020 0.02 . 1 . . . . . . . . 4666 1 613 . 1 1 56 56 VAL HG22 H 1 0.6020 0.02 . 1 . . . . . . . . 4666 1 614 . 1 1 56 56 VAL HG23 H 1 0.6020 0.02 . 1 . . . . . . . . 4666 1 615 . 1 1 56 56 VAL CA C 13 62.7200 0.20 . 1 . . . . . . . . 4666 1 616 . 1 1 56 56 VAL CB C 13 29.8620 0.20 . 1 . . . . . . . . 4666 1 617 . 1 1 56 56 VAL CG1 C 13 20.8130 0.20 . 1 . . . . . . . . 4666 1 618 . 1 1 56 56 VAL CG2 C 13 21.4280 0.20 . 1 . . . . . . . . 4666 1 619 . 1 1 57 57 GLU N N 15 133.0060 0.20 . 1 . . . . . . . . 4666 1 620 . 1 1 57 57 GLU H H 1 9.0090 0.02 . 1 . . . . . . . . 4666 1 621 . 1 1 57 57 GLU HA H 1 4.2990 0.02 . 1 . . . . . . . . 4666 1 622 . 1 1 57 57 GLU HG3 H 1 2.2970 0.02 . 2 . . . . . . . . 4666 1 623 . 1 1 57 57 GLU HG2 H 1 2.0870 0.02 . 2 . . . . . . . . 4666 1 624 . 1 1 57 57 GLU HB3 H 1 1.9030 0.02 . 1 . . . . . . . . 4666 1 625 . 1 1 57 57 GLU HB2 H 1 1.7250 0.02 . 1 . . . . . . . . 4666 1 626 . 1 1 57 57 GLU CA C 13 57.1300 0.20 . 1 . . . . . . . . 4666 1 627 . 1 1 57 57 GLU CB C 13 30.6570 0.20 . 1 . . . . . . . . 4666 1 628 . 1 1 57 57 GLU CG C 13 35.4920 0.20 . 1 . . . . . . . . 4666 1 629 . 1 1 58 58 LYS N N 15 113.7290 0.20 . 1 . . . . . . . . 4666 1 630 . 1 1 58 58 LYS H H 1 7.4720 0.02 . 1 . . . . . . . . 4666 1 631 . 1 1 58 58 LYS HA H 1 4.6160 0.02 . 1 . . . . . . . . 4666 1 632 . 1 1 58 58 LYS HD2 H 1 1.7040 0.02 . 1 . . . . . . . . 4666 1 633 . 1 1 58 58 LYS HD3 H 1 1.7040 0.02 . 1 . . . . . . . . 4666 1 634 . 1 1 58 58 LYS HB2 H 1 1.6540 0.02 . 1 . . . . . . . . 4666 1 635 . 1 1 58 58 LYS HB3 H 1 1.6540 0.02 . 1 . . . . . . . . 4666 1 636 . 1 1 58 58 LYS HG2 H 1 1.3280 0.02 . 1 . . . . . . . . 4666 1 637 . 1 1 58 58 LYS HG3 H 1 1.3280 0.02 . 1 . . . . . . . . 4666 1 638 . 1 1 58 58 LYS HE2 H 1 2.9460 0.02 . 1 . . . . . . . . 4666 1 639 . 1 1 58 58 LYS HE3 H 1 2.9460 0.02 . 1 . . . . . . . . 4666 1 640 . 1 1 58 58 LYS CA C 13 54.3930 0.20 . 1 . . . . . . . . 4666 1 641 . 1 1 58 58 LYS CB C 13 36.6240 0.20 . 1 . . . . . . . . 4666 1 642 . 1 1 58 58 LYS CG C 13 24.1950 0.20 . 1 . . . . . . . . 4666 1 643 . 1 1 58 58 LYS CD C 13 28.0030 0.20 . 1 . . . . . . . . 4666 1 644 . 1 1 58 58 LYS CE C 13 41.3010 0.20 . 1 . . . . . . . . 4666 1 645 . 1 1 59 59 VAL N N 15 128.2390 0.20 . 1 . . . . . . . . 4666 1 646 . 1 1 59 59 VAL H H 1 9.7090 0.02 . 1 . . . . . . . . 4666 1 647 . 1 1 59 59 VAL HA H 1 4.1710 0.02 . 1 . . . . . . . . 4666 1 648 . 1 1 59 59 VAL HB H 1 2.2560 0.02 . 1 . . . . . . . . 4666 1 649 . 1 1 59 59 VAL HG11 H 1 1.2700 0.02 . 2 . . . . . . . . 4666 1 650 . 1 1 59 59 VAL HG12 H 1 1.2700 0.02 . 2 . . . . . . . . 4666 1 651 . 1 1 59 59 VAL HG13 H 1 1.2700 0.02 . 2 . . . . . . . . 4666 1 652 . 1 1 59 59 VAL HG21 H 1 0.8300 0.02 . 2 . . . . . . . . 4666 1 653 . 1 1 59 59 VAL HG22 H 1 0.8300 0.02 . 2 . . . . . . . . 4666 1 654 . 1 1 59 59 VAL HG23 H 1 0.8300 0.02 . 2 . . . . . . . . 4666 1 655 . 1 1 59 59 VAL CA C 13 62.7830 0.20 . 1 . . . . . . . . 4666 1 656 . 1 1 59 59 VAL CB C 13 30.9980 0.20 . 1 . . . . . . . . 4666 1 657 . 1 1 59 59 VAL CG2 C 13 20.5640 0.20 . 1 . . . . . . . . 4666 1 658 . 1 1 59 59 VAL CG1 C 13 21.4070 0.20 . 1 . . . . . . . . 4666 1 659 . 1 1 60 60 LEU N N 15 125.5330 0.20 . 1 . . . . . . . . 4666 1 660 . 1 1 60 60 LEU H H 1 8.0630 0.02 . 1 . . . . . . . . 4666 1 661 . 1 1 60 60 LEU HA H 1 4.2830 0.02 . 1 . . . . . . . . 4666 1 662 . 1 1 60 60 LEU HB3 H 1 1.6780 0.02 . 1 . . . . . . . . 4666 1 663 . 1 1 60 60 LEU HB2 H 1 1.5590 0.02 . 1 . . . . . . . . 4666 1 664 . 1 1 60 60 LEU HG H 1 1.2700 0.02 . 1 . . . . . . . . 4666 1 665 . 1 1 60 60 LEU HD11 H 1 0.7480 0.02 . 2 . . . . . . . . 4666 1 666 . 1 1 60 60 LEU HD12 H 1 0.7480 0.02 . 2 . . . . . . . . 4666 1 667 . 1 1 60 60 LEU HD13 H 1 0.7480 0.02 . 2 . . . . . . . . 4666 1 668 . 1 1 60 60 LEU HD21 H 1 0.5790 0.02 . 2 . . . . . . . . 4666 1 669 . 1 1 60 60 LEU HD22 H 1 0.5790 0.02 . 2 . . . . . . . . 4666 1 670 . 1 1 60 60 LEU HD23 H 1 0.5790 0.02 . 2 . . . . . . . . 4666 1 671 . 1 1 60 60 LEU CA C 13 56.2070 0.20 . 1 . . . . . . . . 4666 1 672 . 1 1 60 60 LEU CB C 13 41.0300 0.20 . 1 . . . . . . . . 4666 1 673 . 1 1 60 60 LEU CG C 13 27.3430 0.20 . 1 . . . . . . . . 4666 1 674 . 1 1 60 60 LEU CD1 C 13 22.9010 0.20 . 1 . . . . . . . . 4666 1 675 . 1 1 60 60 LEU CD2 C 13 23.8970 0.20 . 1 . . . . . . . . 4666 1 676 . 1 1 61 61 VAL N N 15 109.0350 0.20 . 1 . . . . . . . . 4666 1 677 . 1 1 61 61 VAL H H 1 7.0220 0.02 . 1 . . . . . . . . 4666 1 678 . 1 1 61 61 VAL HA H 1 4.7140 0.02 . 1 . . . . . . . . 4666 1 679 . 1 1 61 61 VAL HB H 1 2.3480 0.02 . 1 . . . . . . . . 4666 1 680 . 1 1 61 61 VAL HG11 H 1 1.0110 0.02 . 1 . . . . . . . . 4666 1 681 . 1 1 61 61 VAL HG12 H 1 1.0110 0.02 . 1 . . . . . . . . 4666 1 682 . 1 1 61 61 VAL HG13 H 1 1.0110 0.02 . 1 . . . . . . . . 4666 1 683 . 1 1 61 61 VAL HG21 H 1 0.7870 0.02 . 1 . . . . . . . . 4666 1 684 . 1 1 61 61 VAL HG22 H 1 0.7870 0.02 . 1 . . . . . . . . 4666 1 685 . 1 1 61 61 VAL HG23 H 1 0.7870 0.02 . 1 . . . . . . . . 4666 1 686 . 1 1 61 61 VAL CA C 13 57.7550 0.20 . 1 . . . . . . . . 4666 1 687 . 1 1 61 61 VAL CB C 13 35.3780 0.20 . 1 . . . . . . . . 4666 1 688 . 1 1 61 61 VAL CG1 C 13 21.7850 0.20 . 1 . . . . . . . . 4666 1 689 . 1 1 61 61 VAL CG2 C 13 16.7540 0.20 . 1 . . . . . . . . 4666 1 690 . 1 1 62 62 LYS N N 15 118.3250 0.20 . 1 . . . . . . . . 4666 1 691 . 1 1 62 62 LYS H H 1 8.5760 0.02 . 1 . . . . . . . . 4666 1 692 . 1 1 62 62 LYS HA H 1 4.5460 0.02 . 1 . . . . . . . . 4666 1 693 . 1 1 62 62 LYS HB2 H 1 1.7390 0.02 . 1 . . . . . . . . 4666 1 694 . 1 1 62 62 LYS HB3 H 1 1.7390 0.02 . 1 . . . . . . . . 4666 1 695 . 1 1 62 62 LYS HG3 H 1 1.4780 0.02 . 2 . . . . . . . . 4666 1 696 . 1 1 62 62 LYS HG2 H 1 1.3950 0.02 . 2 . . . . . . . . 4666 1 697 . 1 1 62 62 LYS HD2 H 1 1.3870 0.02 . 1 . . . . . . . . 4666 1 698 . 1 1 62 62 LYS HD3 H 1 1.3870 0.02 . 1 . . . . . . . . 4666 1 699 . 1 1 62 62 LYS HE2 H 1 3.0560 0.02 . 1 . . . . . . . . 4666 1 700 . 1 1 62 62 LYS HE3 H 1 3.0560 0.02 . 1 . . . . . . . . 4666 1 701 . 1 1 62 62 LYS CA C 13 53.3640 0.20 . 1 . . . . . . . . 4666 1 702 . 1 1 62 62 LYS CB C 13 34.5440 0.20 . 1 . . . . . . . . 4666 1 703 . 1 1 62 62 LYS CG C 13 23.5940 0.20 . 1 . . . . . . . . 4666 1 704 . 1 1 62 62 LYS CD C 13 28.1600 0.20 . 1 . . . . . . . . 4666 1 705 . 1 1 62 62 LYS CE C 13 41.0040 0.20 . 1 . . . . . . . . 4666 1 706 . 1 1 63 63 GLU N N 15 120.1800 0.20 . 1 . . . . . . . . 4666 1 707 . 1 1 63 63 GLU H H 1 8.7510 0.02 . 1 . . . . . . . . 4666 1 708 . 1 1 63 63 GLU HA H 1 3.5640 0.02 . 1 . . . . . . . . 4666 1 709 . 1 1 63 63 GLU HG3 H 1 2.3160 0.02 . 2 . . . . . . . . 4666 1 710 . 1 1 63 63 GLU HG2 H 1 2.1070 0.02 . 2 . . . . . . . . 4666 1 711 . 1 1 63 63 GLU HB2 H 1 1.9300 0.02 . 1 . . . . . . . . 4666 1 712 . 1 1 63 63 GLU HB3 H 1 1.9300 0.02 . 1 . . . . . . . . 4666 1 713 . 1 1 63 63 GLU CA C 13 58.7040 0.20 . 1 . . . . . . . . 4666 1 714 . 1 1 63 63 GLU CB C 13 28.5110 0.20 . 1 . . . . . . . . 4666 1 715 . 1 1 63 63 GLU CG C 13 37.2100 0.20 . 1 . . . . . . . . 4666 1 716 . 1 1 64 64 ARG N N 15 115.1980 0.20 . 1 . . . . . . . . 4666 1 717 . 1 1 64 64 ARG H H 1 9.2330 0.02 . 1 . . . . . . . . 4666 1 718 . 1 1 64 64 ARG HA H 1 3.6510 0.02 . 1 . . . . . . . . 4666 1 719 . 1 1 64 64 ARG HB2 H 1 2.4340 0.02 . 2 . . . . . . . . 4666 1 720 . 1 1 64 64 ARG HB3 H 1 2.1210 0.02 . 2 . . . . . . . . 4666 1 721 . 1 1 64 64 ARG HG3 H 1 1.7380 0.02 . 2 . . . . . . . . 4666 1 722 . 1 1 64 64 ARG HG2 H 1 1.6470 0.02 . 2 . . . . . . . . 4666 1 723 . 1 1 64 64 ARG HD2 H 1 3.2220 0.02 . 2 . . . . . . . . 4666 1 724 . 1 1 64 64 ARG HD3 H 1 3.2910 0.02 . 2 . . . . . . . . 4666 1 725 . 1 1 64 64 ARG HE H 1 7.2900 0.02 . 1 . . . . . . . . 4666 1 726 . 1 1 64 64 ARG NE N 15 83.7000 0.20 . 1 . . . . . . . . 4666 1 727 . 1 1 64 64 ARG CA C 13 57.4880 0.20 . 1 . . . . . . . . 4666 1 728 . 1 1 64 64 ARG CB C 13 26.1010 0.20 . 1 . . . . . . . . 4666 1 729 . 1 1 64 64 ARG CG C 13 26.2530 0.20 . 1 . . . . . . . . 4666 1 730 . 1 1 64 64 ARG CD C 13 41.9460 0.20 . 1 . . . . . . . . 4666 1 731 . 1 1 65 65 ASP N N 15 121.1180 0.20 . 1 . . . . . . . . 4666 1 732 . 1 1 65 65 ASP H H 1 8.0640 0.02 . 1 . . . . . . . . 4666 1 733 . 1 1 65 65 ASP HA H 1 4.5790 0.02 . 1 . . . . . . . . 4666 1 734 . 1 1 65 65 ASP HB2 H 1 2.9010 0.02 . 2 . . . . . . . . 4666 1 735 . 1 1 65 65 ASP HB3 H 1 2.4870 0.02 . 2 . . . . . . . . 4666 1 736 . 1 1 65 65 ASP CA C 13 54.7270 0.20 . 1 . . . . . . . . 4666 1 737 . 1 1 65 65 ASP CB C 13 40.1040 0.20 . 1 . . . . . . . . 4666 1 738 . 1 1 66 66 ALA N N 15 124.4770 0.20 . 1 . . . . . . . . 4666 1 739 . 1 1 66 66 ALA H H 1 8.5710 0.02 . 1 . . . . . . . . 4666 1 740 . 1 1 66 66 ALA HA H 1 4.9850 0.02 . 1 . . . . . . . . 4666 1 741 . 1 1 66 66 ALA HB1 H 1 1.4180 0.02 . 1 . . . . . . . . 4666 1 742 . 1 1 66 66 ALA HB2 H 1 1.4180 0.02 . 1 . . . . . . . . 4666 1 743 . 1 1 66 66 ALA HB3 H 1 1.4180 0.02 . 1 . . . . . . . . 4666 1 744 . 1 1 66 66 ALA CA C 13 50.6220 0.20 . 1 . . . . . . . . 4666 1 745 . 1 1 66 66 ALA CB C 13 18.3640 0.20 . 1 . . . . . . . . 4666 1 746 . 1 1 67 67 VAL N N 15 115.6860 0.20 . 1 . . . . . . . . 4666 1 747 . 1 1 67 67 VAL H H 1 9.0850 0.02 . 1 . . . . . . . . 4666 1 748 . 1 1 67 67 VAL HA H 1 4.9700 0.02 . 1 . . . . . . . . 4666 1 749 . 1 1 67 67 VAL HB H 1 1.8800 0.02 . 1 . . . . . . . . 4666 1 750 . 1 1 67 67 VAL HG11 H 1 0.7490 0.02 . 1 . . . . . . . . 4666 1 751 . 1 1 67 67 VAL HG12 H 1 0.7490 0.02 . 1 . . . . . . . . 4666 1 752 . 1 1 67 67 VAL HG13 H 1 0.7490 0.02 . 1 . . . . . . . . 4666 1 753 . 1 1 67 67 VAL HG21 H 1 0.6790 0.02 . 1 . . . . . . . . 4666 1 754 . 1 1 67 67 VAL HG22 H 1 0.6790 0.02 . 1 . . . . . . . . 4666 1 755 . 1 1 67 67 VAL HG23 H 1 0.6790 0.02 . 1 . . . . . . . . 4666 1 756 . 1 1 67 67 VAL CA C 13 57.5040 0.20 . 1 . . . . . . . . 4666 1 757 . 1 1 67 67 VAL CB C 13 34.1910 0.20 . 1 . . . . . . . . 4666 1 758 . 1 1 67 67 VAL CG1 C 13 21.4700 0.20 . 1 . . . . . . . . 4666 1 759 . 1 1 67 67 VAL CG2 C 13 18.3290 0.20 . 1 . . . . . . . . 4666 1 760 . 1 1 68 68 GLN N N 15 120.3950 0.20 . 1 . . . . . . . . 4666 1 761 . 1 1 68 68 GLN H H 1 8.2280 0.02 . 1 . . . . . . . . 4666 1 762 . 1 1 68 68 GLN HA H 1 4.5610 0.02 . 1 . . . . . . . . 4666 1 763 . 1 1 68 68 GLN HG2 H 1 2.4300 0.02 . 1 . . . . . . . . 4666 1 764 . 1 1 68 68 GLN HG3 H 1 2.4300 0.02 . 1 . . . . . . . . 4666 1 765 . 1 1 68 68 GLN HB3 H 1 2.1880 0.02 . 1 . . . . . . . . 4666 1 766 . 1 1 68 68 GLN HB2 H 1 1.8370 0.02 . 1 . . . . . . . . 4666 1 767 . 1 1 68 68 GLN HE21 H 1 6.8310 0.02 . 1 . . . . . . . . 4666 1 768 . 1 1 68 68 GLN HE22 H 1 7.6310 0.02 . 1 . . . . . . . . 4666 1 769 . 1 1 68 68 GLN NE2 N 15 112.6580 0.20 . 1 . . . . . . . . 4666 1 770 . 1 1 68 68 GLN CA C 13 52.4890 0.20 . 1 . . . . . . . . 4666 1 771 . 1 1 68 68 GLN CB C 13 30.4790 0.20 . 1 . . . . . . . . 4666 1 772 . 1 1 68 68 GLN CG C 13 32.9730 0.20 . 1 . . . . . . . . 4666 1 773 . 1 1 69 69 GLY N N 15 107.1110 0.20 . 1 . . . . . . . . 4666 1 774 . 1 1 69 69 GLY H H 1 8.5660 0.02 . 1 . . . . . . . . 4666 1 775 . 1 1 69 69 GLY HA3 H 1 3.5860 0.02 . 2 . . . . . . . . 4666 1 776 . 1 1 69 69 GLY HA2 H 1 3.1810 0.02 . 2 . . . . . . . . 4666 1 777 . 1 1 69 69 GLY CA C 13 45.3950 0.20 . 1 . . . . . . . . 4666 1 778 . 1 1 70 70 GLY N N 15 114.2160 0.20 . 1 . . . . . . . . 4666 1 779 . 1 1 70 70 GLY H H 1 9.3250 0.02 . 1 . . . . . . . . 4666 1 780 . 1 1 70 70 GLY HA3 H 1 4.3630 0.02 . 2 . . . . . . . . 4666 1 781 . 1 1 70 70 GLY HA2 H 1 3.5550 0.02 . 2 . . . . . . . . 4666 1 782 . 1 1 70 70 GLY CA C 13 44.3710 0.20 . 1 . . . . . . . . 4666 1 783 . 1 1 71 71 GLN N N 15 122.2890 0.20 . 1 . . . . . . . . 4666 1 784 . 1 1 71 71 GLN H H 1 7.8500 0.02 . 1 . . . . . . . . 4666 1 785 . 1 1 71 71 GLN HA H 1 4.1530 0.02 . 1 . . . . . . . . 4666 1 786 . 1 1 71 71 GLN HB3 H 1 2.2010 0.02 . 1 . . . . . . . . 4666 1 787 . 1 1 71 71 GLN HB2 H 1 1.9390 0.02 . 1 . . . . . . . . 4666 1 788 . 1 1 71 71 GLN HG2 H 1 2.4530 0.02 . 1 . . . . . . . . 4666 1 789 . 1 1 71 71 GLN HG3 H 1 2.4530 0.02 . 1 . . . . . . . . 4666 1 790 . 1 1 71 71 GLN HE21 H 1 7.3980 0.02 . 1 . . . . . . . . 4666 1 791 . 1 1 71 71 GLN HE22 H 1 7.6610 0.02 . 1 . . . . . . . . 4666 1 792 . 1 1 71 71 GLN NE2 N 15 111.0830 0.20 . 1 . . . . . . . . 4666 1 793 . 1 1 71 71 GLN CA C 13 55.5310 0.20 . 1 . . . . . . . . 4666 1 794 . 1 1 71 71 GLN CB C 13 29.5450 0.20 . 1 . . . . . . . . 4666 1 795 . 1 1 71 71 GLN CG C 13 32.0240 0.20 . 1 . . . . . . . . 4666 1 796 . 1 1 72 72 GLY N N 15 112.8230 0.20 . 1 . . . . . . . . 4666 1 797 . 1 1 72 72 GLY H H 1 9.0330 0.02 . 1 . . . . . . . . 4666 1 798 . 1 1 72 72 GLY HA2 H 1 3.7180 0.02 . 1 . . . . . . . . 4666 1 799 . 1 1 72 72 GLY HA3 H 1 3.7180 0.02 . 1 . . . . . . . . 4666 1 800 . 1 1 72 72 GLY CA C 13 45.9140 0.20 . 1 . . . . . . . . 4666 1 801 . 1 1 73 73 LEU N N 15 121.0100 0.20 . 1 . . . . . . . . 4666 1 802 . 1 1 73 73 LEU H H 1 8.8820 0.02 . 1 . . . . . . . . 4666 1 803 . 1 1 73 73 LEU HA H 1 4.6690 0.02 . 1 . . . . . . . . 4666 1 804 . 1 1 73 73 LEU HG H 1 2.1680 0.02 . 1 . . . . . . . . 4666 1 805 . 1 1 73 73 LEU HB2 H 1 1.8070 0.02 . 1 . . . . . . . . 4666 1 806 . 1 1 73 73 LEU HB3 H 1 1.3600 0.02 . 1 . . . . . . . . 4666 1 807 . 1 1 73 73 LEU HD11 H 1 0.8430 0.02 . 2 . . . . . . . . 4666 1 808 . 1 1 73 73 LEU HD12 H 1 0.8430 0.02 . 2 . . . . . . . . 4666 1 809 . 1 1 73 73 LEU HD13 H 1 0.8430 0.02 . 2 . . . . . . . . 4666 1 810 . 1 1 73 73 LEU HD21 H 1 0.8050 0.02 . 2 . . . . . . . . 4666 1 811 . 1 1 73 73 LEU HD22 H 1 0.8050 0.02 . 2 . . . . . . . . 4666 1 812 . 1 1 73 73 LEU HD23 H 1 0.8050 0.02 . 2 . . . . . . . . 4666 1 813 . 1 1 73 73 LEU CA C 13 55.2000 0.20 . 1 . . . . . . . . 4666 1 814 . 1 1 73 73 LEU CB C 13 43.8590 0.20 . 1 . . . . . . . . 4666 1 815 . 1 1 73 73 LEU CG C 13 25.5630 0.20 . 1 . . . . . . . . 4666 1 816 . 1 1 73 73 LEU CD1 C 13 26.0310 0.20 . 1 . . . . . . . . 4666 1 817 . 1 1 73 73 LEU CD2 C 13 23.2680 0.20 . 1 . . . . . . . . 4666 1 818 . 1 1 74 74 ILE N N 15 113.9870 0.20 . 1 . . . . . . . . 4666 1 819 . 1 1 74 74 ILE H H 1 6.7590 0.02 . 1 . . . . . . . . 4666 1 820 . 1 1 74 74 ILE HA H 1 4.6280 0.02 . 1 . . . . . . . . 4666 1 821 . 1 1 74 74 ILE HB H 1 1.6880 0.02 . 1 . . . . . . . . 4666 1 822 . 1 1 74 74 ILE HG13 H 1 1.0950 0.02 . 2 . . . . . . . . 4666 1 823 . 1 1 74 74 ILE HG21 H 1 0.8880 0.02 . 1 . . . . . . . . 4666 1 824 . 1 1 74 74 ILE HG22 H 1 0.8880 0.02 . 1 . . . . . . . . 4666 1 825 . 1 1 74 74 ILE HG23 H 1 0.8880 0.02 . 1 . . . . . . . . 4666 1 826 . 1 1 74 74 ILE HD11 H 1 0.7860 0.02 . 1 . . . . . . . . 4666 1 827 . 1 1 74 74 ILE HD12 H 1 0.7860 0.02 . 1 . . . . . . . . 4666 1 828 . 1 1 74 74 ILE HD13 H 1 0.7860 0.02 . 1 . . . . . . . . 4666 1 829 . 1 1 74 74 ILE HG12 H 1 1.6100 0.02 . 2 . . . . . . . . 4666 1 830 . 1 1 74 74 ILE CA C 13 58.2080 0.20 . 1 . . . . . . . . 4666 1 831 . 1 1 74 74 ILE CB C 13 42.8790 0.20 . 1 . . . . . . . . 4666 1 832 . 1 1 74 74 ILE CG1 C 13 27.3270 0.20 . 1 . . . . . . . . 4666 1 833 . 1 1 74 74 ILE CG2 C 13 17.1810 0.20 . 1 . . . . . . . . 4666 1 834 . 1 1 74 74 ILE CD1 C 13 13.5840 0.20 . 1 . . . . . . . . 4666 1 835 . 1 1 75 75 LYS N N 15 128.2430 0.20 . 1 . . . . . . . . 4666 1 836 . 1 1 75 75 LYS H H 1 9.3120 0.02 . 1 . . . . . . . . 4666 1 837 . 1 1 75 75 LYS HA H 1 4.9410 0.02 . 1 . . . . . . . . 4666 1 838 . 1 1 75 75 LYS HB3 H 1 1.9010 0.02 . 2 . . . . . . . . 4666 1 839 . 1 1 75 75 LYS HB2 H 1 1.5820 0.02 . 2 . . . . . . . . 4666 1 840 . 1 1 75 75 LYS HG3 H 1 1.3400 0.02 . 2 . . . . . . . . 4666 1 841 . 1 1 75 75 LYS HG2 H 1 1.2960 0.02 . 2 . . . . . . . . 4666 1 842 . 1 1 75 75 LYS HD3 H 1 1.7460 0.02 . 2 . . . . . . . . 4666 1 843 . 1 1 75 75 LYS HD2 H 1 1.5800 0.02 . 2 . . . . . . . . 4666 1 844 . 1 1 75 75 LYS HE2 H 1 3.0720 0.02 . 1 . . . . . . . . 4666 1 845 . 1 1 75 75 LYS HE3 H 1 3.0720 0.02 . 1 . . . . . . . . 4666 1 846 . 1 1 75 75 LYS CA C 13 54.4560 0.20 . 1 . . . . . . . . 4666 1 847 . 1 1 75 75 LYS CB C 13 35.3400 0.20 . 1 . . . . . . . . 4666 1 848 . 1 1 75 75 LYS CG C 13 24.8260 0.20 . 1 . . . . . . . . 4666 1 849 . 1 1 75 75 LYS CD C 13 28.6470 0.20 . 1 . . . . . . . . 4666 1 850 . 1 1 75 75 LYS CE C 13 41.4990 0.20 . 1 . . . . . . . . 4666 1 851 . 1 1 76 76 ILE N N 15 129.6790 0.20 . 1 . . . . . . . . 4666 1 852 . 1 1 76 76 ILE H H 1 8.7460 0.02 . 1 . . . . . . . . 4666 1 853 . 1 1 76 76 ILE HA H 1 4.9900 0.02 . 1 . . . . . . . . 4666 1 854 . 1 1 76 76 ILE HB H 1 1.8380 0.02 . 1 . . . . . . . . 4666 1 855 . 1 1 76 76 ILE HG13 H 1 1.1500 0.02 . 2 . . . . . . . . 4666 1 856 . 1 1 76 76 ILE HG12 H 1 1.5160 0.02 . 2 . . . . . . . . 4666 1 857 . 1 1 76 76 ILE HG21 H 1 0.7480 0.02 . 1 . . . . . . . . 4666 1 858 . 1 1 76 76 ILE HG22 H 1 0.7480 0.02 . 1 . . . . . . . . 4666 1 859 . 1 1 76 76 ILE HG23 H 1 0.7480 0.02 . 1 . . . . . . . . 4666 1 860 . 1 1 76 76 ILE HD11 H 1 0.7360 0.02 . 1 . . . . . . . . 4666 1 861 . 1 1 76 76 ILE HD12 H 1 0.7360 0.02 . 1 . . . . . . . . 4666 1 862 . 1 1 76 76 ILE HD13 H 1 0.7360 0.02 . 1 . . . . . . . . 4666 1 863 . 1 1 76 76 ILE CA C 13 57.9600 0.20 . 1 . . . . . . . . 4666 1 864 . 1 1 76 76 ILE CB C 13 38.5320 0.20 . 1 . . . . . . . . 4666 1 865 . 1 1 76 76 ILE CG1 C 13 26.7260 0.20 . 1 . . . . . . . . 4666 1 866 . 1 1 76 76 ILE CG2 C 13 16.3530 0.20 . 1 . . . . . . . . 4666 1 867 . 1 1 76 76 ILE CD1 C 13 12.0170 0.20 . 1 . . . . . . . . 4666 1 868 . 1 1 77 77 GLY N N 15 121.6450 0.20 . 1 . . . . . . . . 4666 1 869 . 1 1 77 77 GLY H H 1 9.0910 0.02 . 1 . . . . . . . . 4666 1 870 . 1 1 77 77 GLY HA3 H 1 4.2360 0.02 . 2 . . . . . . . . 4666 1 871 . 1 1 77 77 GLY HA2 H 1 3.6910 0.02 . 2 . . . . . . . . 4666 1 872 . 1 1 77 77 GLY CA C 13 45.4580 0.20 . 2 . . . . . . . . 4666 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4666 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4666 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 10 10 GLU H H 1 . . 1 1 10 10 GLU HA H 1 . 7.4 . . 1.0 . . . . . . . . . . . 4666 1 2 3JHNHA . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE HA H 1 . 6.7 . . 1.0 . . . . . . . . . . . 4666 1 3 3JHNHA . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU HA H 1 . 6.2 . . 1.0 . . . . . . . . . . . 4666 1 4 3JHNHA . 1 1 18 18 THR H H 1 . . 1 1 18 18 THR HA H 1 . 9.4 . . 1.0 . . . . . . . . . . . 4666 1 5 3JHNHA . 1 1 19 19 VAL H H 1 . . 1 1 19 19 VAL HA H 1 . 5.8 . . 1.0 . . . . . . . . . . . 4666 1 6 3JHNHA . 1 1 20 20 SER H H 1 . . 1 1 20 20 SER HA H 1 . 9.3 . . 1.0 . . . . . . . . . . . 4666 1 7 3JHNHA . 1 1 21 21 LYS H H 1 . . 1 1 21 21 LYS HA H 1 . 8.2 . . 1.0 . . . . . . . . . . . 4666 1 8 3JHNHA . 1 1 22 22 ILE H H 1 . . 1 1 22 22 ILE HA H 1 . 9.5 . . 1.0 . . . . . . . . . . . 4666 1 9 3JHNHA . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU HA H 1 . 9.1 . . 1.0 . . . . . . . . . . . 4666 1 10 3JHNHA . 1 1 25 25 LYS H H 1 . . 1 1 25 25 LYS HA H 1 . 9.6 . . 1.0 . . . . . . . . . . . 4666 1 11 3JHNHA . 1 1 29 29 THR H H 1 . . 1 1 29 29 THR HA H 1 . 9.0 . . 1.0 . . . . . . . . . . . 4666 1 12 3JHNHA . 1 1 30 30 VAL H H 1 . . 1 1 30 30 VAL HA H 1 . 10.2 . . 1.0 . . . . . . . . . . . 4666 1 13 3JHNHA . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS HA H 1 . 10.0 . . 1.0 . . . . . . . . . . . 4666 1 14 3JHNHA . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN HA H 1 . 4.4 . . 1.0 . . . . . . . . . . . 4666 1 15 3JHNHA . 1 1 35 35 THR H H 1 . . 1 1 35 35 THR HA H 1 . 5.1 . . 1.0 . . . . . . . . . . . 4666 1 16 3JHNHA . 1 1 36 36 VAL H H 1 . . 1 1 36 36 VAL HA H 1 . 10.4 . . 1.0 . . . . . . . . . . . 4666 1 17 3JHNHA . 1 1 37 37 LEU H H 1 . . 1 1 37 37 LEU HA H 1 . 6.7 . . 1.0 . . . . . . . . . . . 4666 1 18 3JHNHA . 1 1 38 38 VAL H H 1 . . 1 1 38 38 VAL HA H 1 . 9.2 . . 1.0 . . . . . . . . . . . 4666 1 19 3JHNHA . 1 1 39 39 LEU H H 1 . . 1 1 39 39 LEU HA H 1 . 10.6 . . 1.0 . . . . . . . . . . . 4666 1 20 3JHNHA . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU HA H 1 . 9.3 . . 1.0 . . . . . . . . . . . 4666 1 21 3JHNHA . 1 1 41 41 ALA H H 1 . . 1 1 41 41 ALA HA H 1 . 8.1 . . 1.0 . . . . . . . . . . . 4666 1 22 3JHNHA . 1 1 42 42 MET H H 1 . . 1 1 42 42 MET HA H 1 . 7.1 . . 1.0 . . . . . . . . . . . 4666 1 23 3JHNHA . 1 1 43 43 LYS H H 1 . . 1 1 43 43 LYS HA H 1 . 6.5 . . 1.0 . . . . . . . . . . . 4666 1 24 3JHNHA . 1 1 44 44 MET H H 1 . . 1 1 44 44 MET HA H 1 . 9.3 . . 1.0 . . . . . . . . . . . 4666 1 25 3JHNHA . 1 1 46 46 THR H H 1 . . 1 1 46 46 THR HA H 1 . 10.3 . . 1.0 . . . . . . . . . . . 4666 1 26 3JHNHA . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . 4666 1 27 3JHNHA . 1 1 48 48 ILE H H 1 . . 1 1 48 48 ILE HA H 1 . 9.9 . . 1.0 . . . . . . . . . . . 4666 1 28 3JHNHA . 1 1 49 49 ASN H H 1 . . 1 1 49 49 ASN HA H 1 . 8.9 . . 1.0 . . . . . . . . . . . 4666 1 29 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 4.4 . . 1.0 . . . . . . . . . . . 4666 1 30 3JHNHA . 1 1 52 52 THR H H 1 . . 1 1 52 52 THR HA H 1 . 8.5 . . 1.0 . . . . . . . . . . . 4666 1 31 3JHNHA . 1 1 53 53 ASP H H 1 . . 1 1 53 53 ASP HA H 1 . 5.4 . . 1.0 . . . . . . . . . . . 4666 1 32 3JHNHA . 1 1 55 55 LYS H H 1 . . 1 1 55 55 LYS HA H 1 . 9.7 . . 1.0 . . . . . . . . . . . 4666 1 33 3JHNHA . 1 1 56 56 VAL H H 1 . . 1 1 56 56 VAL HA H 1 . 6.2 . . 1.0 . . . . . . . . . . . 4666 1 34 3JHNHA . 1 1 57 57 GLU H H 1 . . 1 1 57 57 GLU HA H 1 . 8.4 . . 1.0 . . . . . . . . . . . 4666 1 35 3JHNHA . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS HA H 1 . 7.1 . . 1.0 . . . . . . . . . . . 4666 1 36 3JHNHA . 1 1 59 59 VAL H H 1 . . 1 1 59 59 VAL HA H 1 . 9.2 . . 1.0 . . . . . . . . . . . 4666 1 37 3JHNHA . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU HA H 1 . 7.1 . . 1.0 . . . . . . . . . . . 4666 1 38 3JHNHA . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS HA H 1 . 10.1 . . 1.0 . . . . . . . . . . . 4666 1 39 3JHNHA . 1 1 64 64 ARG H H 1 . . 1 1 64 64 ARG HA H 1 . 6.6 . . 1.0 . . . . . . . . . . . 4666 1 40 3JHNHA . 1 1 66 66 ALA H H 1 . . 1 1 66 66 ALA HA H 1 . 8.2 . . 1.0 . . . . . . . . . . . 4666 1 41 3JHNHA . 1 1 67 67 VAL H H 1 . . 1 1 67 67 VAL HA H 1 . 10.7 . . 1.0 . . . . . . . . . . . 4666 1 42 3JHNHA . 1 1 68 68 GLN H H 1 . . 1 1 68 68 GLN HA H 1 . 8.9 . . 1.0 . . . . . . . . . . . 4666 1 43 3JHNHA . 1 1 71 71 GLN H H 1 . . 1 1 71 71 GLN HA H 1 . 4.2 . . 1.0 . . . . . . . . . . . 4666 1 44 3JHNHA . 1 1 73 73 LEU H H 1 . . 1 1 73 73 LEU HA H 1 . 8.1 . . 1.0 . . . . . . . . . . . 4666 1 45 3JHNHA . 1 1 74 74 ILE H H 1 . . 1 1 74 74 ILE HA H 1 . 8.1 . . 1.0 . . . . . . . . . . . 4666 1 46 3JHNHA . 1 1 75 75 LYS H H 1 . . 1 1 75 75 LYS HA H 1 . 8.9 . . 1.0 . . . . . . . . . . . 4666 1 47 3JHNHA . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE HA H 1 . 9.9 . . 1.0 . . . . . . . . . . . 4666 1 stop_ save_