data_18109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18109 _Entry.Title ; 1H, 13C and 15N resonance assignment of MmpS4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-29 _Entry.Accession_date 2011-11-29 _Entry.Last_release_date 2012-01-06 _Entry.Original_release_date 2012-01-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Peibei Sun . . . 18109 2 Changlin Tian . . . 18109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 18109 '15N chemical shifts' 73 18109 '1H chemical shifts' 73 18109 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 . . 2012-01-06 2011-11-29 original author . 18109 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18109 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 13C and 15N resonance assignment of MmpS4' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _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 . 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 Peibei Sun . . . 18109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18109 _Assembly.ID 1 _Assembly.Name MmpS4 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MmpS4 1 $MmpS4 A . yes native no no . . . 18109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MmpS4 _Entity.Sf_category entity _Entity.Sf_framecode MmpS4 _Entity.Entry_ID 18109 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MmpS4 _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 ; MLMRTWIPLVILVVVIVGGF TVHRIRGFFGSENRPSYSDT NLENSKPFNPKHLTYEIFGP PGTVADISYFDVNSEPQRVD GAVLPWSLHITTNDAAVMGN IVAQGNSDSIGCRITVDGKV RAERVSNEVNAYTYCLVKSA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18602 . "soluble domain of MmpS4" . . . . . 63.57 90 100.00 100.00 3.13e-57 . . . . 18109 1 2 no PDB 2LW3 . "Solution Structure Of The Soluble Domain Of Mmps4 From Mycobacterium Tuberculosis" . . . . . 63.57 90 100.00 100.00 3.13e-57 . . . . 18109 1 3 no DBJ BAH24756 . "putative membrane protein [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 4 no DBJ BAL64310 . "membrane protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 98.57 138 100.00 100.00 4.95e-96 . . . . 18109 1 5 no DBJ BAQ04318 . "membrane protein [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 6 no EMBL CAL70475 . "Probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 7 no EMBL CCC25525 . "putative conserved membrane protein MMPS4 [Mycobacterium africanum GM041182]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 8 no EMBL CCC42789 . "putative conserved membrane protein MMPS4 [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 9 no EMBL CCC63051 . "probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 10 no EMBL CCE35989 . "mmpS4 [Mycobacterium tuberculosis UT205]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 11 no GB AAK44690 . "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 12 no GB ABQ72177 . "putative conserved membrane protein MmpS4 [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 13 no GB ABR04800 . "membrane protein mmpS4 [Mycobacterium tuberculosis F11]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 14 no GB ACT23482 . "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 15 no GB AEB02585 . "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 4207]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 16 no REF NP_214965 . "membrane protein MmpS4 [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 17 no REF NP_854122 . "hypothetical protein Mb0459c [Mycobacterium bovis AF2122/97]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 18 no REF WP_003402272 . "MULTISPECIES: membrane protein [Mycobacterium tuberculosis complex]" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 19 no REF WP_015456133 . "MULTISPECIES: membrane protein [Mycobacterium]" . . . . . 98.57 138 100.00 100.00 4.95e-96 . . . . 18109 1 20 no REF WP_016719779 . "membrane protein, partial [Mycobacterium tuberculosis]" . . . . . 78.57 110 100.00 100.00 4.14e-74 . . . . 18109 1 21 no SP P0A5K3 . "RecName: Full=Probable transport accessory protein MmpS4; AltName: Full=PGB14T-X" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 22 no SP P9WJS8 . "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 23 no SP P9WJS9 . "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" . . . . . 100.00 140 100.00 100.00 1.06e-97 . . . . 18109 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18109 1 2 . LEU . 18109 1 3 . MET . 18109 1 4 . ARG . 18109 1 5 . THR . 18109 1 6 . TRP . 18109 1 7 . ILE . 18109 1 8 . PRO . 18109 1 9 . LEU . 18109 1 10 . VAL . 18109 1 11 . ILE . 18109 1 12 . LEU . 18109 1 13 . VAL . 18109 1 14 . VAL . 18109 1 15 . VAL . 18109 1 16 . ILE . 18109 1 17 . VAL . 18109 1 18 . GLY . 18109 1 19 . GLY . 18109 1 20 . PHE . 18109 1 21 . THR . 18109 1 22 . VAL . 18109 1 23 . HIS . 18109 1 24 . ARG . 18109 1 25 . ILE . 18109 1 26 . ARG . 18109 1 27 . GLY . 18109 1 28 . PHE . 18109 1 29 . PHE . 18109 1 30 . GLY . 18109 1 31 . SER . 18109 1 32 . GLU . 18109 1 33 . ASN . 18109 1 34 . ARG . 18109 1 35 . PRO . 18109 1 36 . SER . 18109 1 37 . TYR . 18109 1 38 . SER . 18109 1 39 . ASP . 18109 1 40 . THR . 18109 1 41 . ASN . 18109 1 42 . LEU . 18109 1 43 . GLU . 18109 1 44 . ASN . 18109 1 45 . SER . 18109 1 46 . LYS . 18109 1 47 . PRO . 18109 1 48 . PHE . 18109 1 49 . ASN . 18109 1 50 . PRO . 18109 1 51 . LYS . 18109 1 52 . HIS . 18109 1 53 . LEU . 18109 1 54 . THR . 18109 1 55 . TYR . 18109 1 56 . GLU . 18109 1 57 . ILE . 18109 1 58 . PHE . 18109 1 59 . GLY . 18109 1 60 . PRO . 18109 1 61 . PRO . 18109 1 62 . GLY . 18109 1 63 . THR . 18109 1 64 . VAL . 18109 1 65 . ALA . 18109 1 66 . ASP . 18109 1 67 . ILE . 18109 1 68 . SER . 18109 1 69 . TYR . 18109 1 70 . PHE . 18109 1 71 . ASP . 18109 1 72 . VAL . 18109 1 73 . ASN . 18109 1 74 . SER . 18109 1 75 . GLU . 18109 1 76 . PRO . 18109 1 77 . GLN . 18109 1 78 . ARG . 18109 1 79 . VAL . 18109 1 80 . ASP . 18109 1 81 . GLY . 18109 1 82 . ALA . 18109 1 83 . VAL . 18109 1 84 . LEU . 18109 1 85 . PRO . 18109 1 86 . TRP . 18109 1 87 . SER . 18109 1 88 . LEU . 18109 1 89 . HIS . 18109 1 90 . ILE . 18109 1 91 . THR . 18109 1 92 . THR . 18109 1 93 . ASN . 18109 1 94 . ASP . 18109 1 95 . ALA . 18109 1 96 . ALA . 18109 1 97 . VAL . 18109 1 98 . MET . 18109 1 99 . GLY . 18109 1 100 . ASN . 18109 1 101 . ILE . 18109 1 102 . VAL . 18109 1 103 . ALA . 18109 1 104 . GLN . 18109 1 105 . GLY . 18109 1 106 . ASN . 18109 1 107 . SER . 18109 1 108 . ASP . 18109 1 109 . SER . 18109 1 110 . ILE . 18109 1 111 . GLY . 18109 1 112 . CYS . 18109 1 113 . ARG . 18109 1 114 . ILE . 18109 1 115 . THR . 18109 1 116 . VAL . 18109 1 117 . ASP . 18109 1 118 . GLY . 18109 1 119 . LYS . 18109 1 120 . VAL . 18109 1 121 . ARG . 18109 1 122 . ALA . 18109 1 123 . GLU . 18109 1 124 . ARG . 18109 1 125 . VAL . 18109 1 126 . SER . 18109 1 127 . ASN . 18109 1 128 . GLU . 18109 1 129 . VAL . 18109 1 130 . ASN . 18109 1 131 . ALA . 18109 1 132 . TYR . 18109 1 133 . THR . 18109 1 134 . TYR . 18109 1 135 . CYS . 18109 1 136 . LEU . 18109 1 137 . VAL . 18109 1 138 . LYS . 18109 1 139 . SER . 18109 1 140 . ALA . 18109 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18109 1 . LEU 2 2 18109 1 . MET 3 3 18109 1 . ARG 4 4 18109 1 . THR 5 5 18109 1 . TRP 6 6 18109 1 . ILE 7 7 18109 1 . PRO 8 8 18109 1 . LEU 9 9 18109 1 . VAL 10 10 18109 1 . ILE 11 11 18109 1 . LEU 12 12 18109 1 . VAL 13 13 18109 1 . VAL 14 14 18109 1 . VAL 15 15 18109 1 . ILE 16 16 18109 1 . VAL 17 17 18109 1 . GLY 18 18 18109 1 . GLY 19 19 18109 1 . PHE 20 20 18109 1 . THR 21 21 18109 1 . VAL 22 22 18109 1 . HIS 23 23 18109 1 . ARG 24 24 18109 1 . ILE 25 25 18109 1 . ARG 26 26 18109 1 . GLY 27 27 18109 1 . PHE 28 28 18109 1 . PHE 29 29 18109 1 . GLY 30 30 18109 1 . SER 31 31 18109 1 . GLU 32 32 18109 1 . ASN 33 33 18109 1 . ARG 34 34 18109 1 . PRO 35 35 18109 1 . SER 36 36 18109 1 . TYR 37 37 18109 1 . SER 38 38 18109 1 . ASP 39 39 18109 1 . THR 40 40 18109 1 . ASN 41 41 18109 1 . LEU 42 42 18109 1 . GLU 43 43 18109 1 . ASN 44 44 18109 1 . SER 45 45 18109 1 . LYS 46 46 18109 1 . PRO 47 47 18109 1 . PHE 48 48 18109 1 . ASN 49 49 18109 1 . PRO 50 50 18109 1 . LYS 51 51 18109 1 . HIS 52 52 18109 1 . LEU 53 53 18109 1 . THR 54 54 18109 1 . TYR 55 55 18109 1 . GLU 56 56 18109 1 . ILE 57 57 18109 1 . PHE 58 58 18109 1 . GLY 59 59 18109 1 . PRO 60 60 18109 1 . PRO 61 61 18109 1 . GLY 62 62 18109 1 . THR 63 63 18109 1 . VAL 64 64 18109 1 . ALA 65 65 18109 1 . ASP 66 66 18109 1 . ILE 67 67 18109 1 . SER 68 68 18109 1 . TYR 69 69 18109 1 . PHE 70 70 18109 1 . ASP 71 71 18109 1 . VAL 72 72 18109 1 . ASN 73 73 18109 1 . SER 74 74 18109 1 . GLU 75 75 18109 1 . PRO 76 76 18109 1 . GLN 77 77 18109 1 . ARG 78 78 18109 1 . VAL 79 79 18109 1 . ASP 80 80 18109 1 . GLY 81 81 18109 1 . ALA 82 82 18109 1 . VAL 83 83 18109 1 . LEU 84 84 18109 1 . PRO 85 85 18109 1 . TRP 86 86 18109 1 . SER 87 87 18109 1 . LEU 88 88 18109 1 . HIS 89 89 18109 1 . ILE 90 90 18109 1 . THR 91 91 18109 1 . THR 92 92 18109 1 . ASN 93 93 18109 1 . ASP 94 94 18109 1 . ALA 95 95 18109 1 . ALA 96 96 18109 1 . VAL 97 97 18109 1 . MET 98 98 18109 1 . GLY 99 99 18109 1 . ASN 100 100 18109 1 . ILE 101 101 18109 1 . VAL 102 102 18109 1 . ALA 103 103 18109 1 . GLN 104 104 18109 1 . GLY 105 105 18109 1 . ASN 106 106 18109 1 . SER 107 107 18109 1 . ASP 108 108 18109 1 . SER 109 109 18109 1 . ILE 110 110 18109 1 . GLY 111 111 18109 1 . CYS 112 112 18109 1 . ARG 113 113 18109 1 . ILE 114 114 18109 1 . THR 115 115 18109 1 . VAL 116 116 18109 1 . ASP 117 117 18109 1 . GLY 118 118 18109 1 . LYS 119 119 18109 1 . VAL 120 120 18109 1 . ARG 121 121 18109 1 . ALA 122 122 18109 1 . GLU 123 123 18109 1 . ARG 124 124 18109 1 . VAL 125 125 18109 1 . SER 126 126 18109 1 . ASN 127 127 18109 1 . GLU 128 128 18109 1 . VAL 129 129 18109 1 . ASN 130 130 18109 1 . ALA 131 131 18109 1 . TYR 132 132 18109 1 . THR 133 133 18109 1 . TYR 134 134 18109 1 . CYS 135 135 18109 1 . LEU 136 136 18109 1 . VAL 137 137 18109 1 . LYS 138 138 18109 1 . SER 139 139 18109 1 . ALA 140 140 18109 1 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 18109 _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 $MmpS4 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 18109 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 18109 _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 $MmpS4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21b . . . . . . 18109 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18109 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MmpS4 '[U-99% 13C; U-99% 15N]' . . 1 $MmpS4 . . 0.5 . . mM . . . . 18109 1 2 Na2HPO4/NaH2PO4 'natural abundance' . . . . . . 50 . . mM . . . . 18109 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18109 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18109 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 18109 1 pH 7.5 . pH 18109 1 pressure 1 . atm 18109 1 temperature 298 . K 18109 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18109 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18109 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18109 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18109 _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 . 700 . . . 18109 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 18109 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18109 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18109 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18109 1 4 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18109 1 5 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18109 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18109 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect 0.251 . . . . . . . . . 18109 1 H 1 water protons . . . . ppm 4.7 na direct 1.0 . . . . . . . . . 18109 1 N 15 water protons . . . . ppm 4.7 na indirect 0.101 . . . . . . . . . 18109 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18109 1 3 '3D CBCA(CO)NH' . . . 18109 1 5 '3D HNCACB' . . . 18109 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 52 52 HIS H H 1 9.405 0.002 . 1 . . . . 52 HIS HN . 18109 1 2 . 1 1 52 52 HIS C C 13 171.560 0.006 . 1 . . . . 52 HIS C . 18109 1 3 . 1 1 52 52 HIS CA C 13 55.016 0.005 . 1 . . . . 52 HIS CA . 18109 1 4 . 1 1 52 52 HIS CB C 13 32.296 0.007 . 1 . . . . 52 HIS CB . 18109 1 5 . 1 1 52 52 HIS N N 15 126.512 0.003 . 1 . . . . 52 HIS N . 18109 1 6 . 1 1 53 53 LEU H H 1 9.408 0.005 . 1 . . . . 53 LEU HN . 18109 1 7 . 1 1 53 53 LEU C C 13 173.359 0.004 . 1 . . . . 53 LEU C . 18109 1 8 . 1 1 53 53 LEU CA C 13 54.152 0.002 . 1 . . . . 53 LEU CA . 18109 1 9 . 1 1 53 53 LEU CB C 13 44.860 0.005 . 1 . . . . 53 LEU CB . 18109 1 10 . 1 1 53 53 LEU N N 15 132.056 0.007 . 1 . . . . 53 LEU N . 18109 1 11 . 1 1 54 54 THR H H 1 9.197 0.004 . 1 . . . . 54 THR HN . 18109 1 12 . 1 1 54 54 THR C C 13 174.211 0.003 . 1 . . . . 54 THR C . 18109 1 13 . 1 1 54 54 THR CA C 13 61.361 0.004 . 1 . . . . 54 THR CA . 18109 1 14 . 1 1 54 54 THR CB C 13 71.426 0.006 . 1 . . . . 54 THR CB . 18109 1 15 . 1 1 54 54 THR N N 15 121.585 0.008 . 1 . . . . 54 THR N . 18109 1 16 . 1 1 55 55 TYR H H 1 9.021 0.002 . 1 . . . . 55 TYR HN . 18109 1 17 . 1 1 55 55 TYR C C 13 174.349 0.009 . 1 . . . . 55 TYR C . 18109 1 18 . 1 1 55 55 TYR CA C 13 56.302 0.002 . 1 . . . . 55 TYR CA . 18109 1 19 . 1 1 55 55 TYR CB C 13 42.749 0.001 . 1 . . . . 55 TYR CB . 18109 1 20 . 1 1 55 55 TYR N N 15 126.047 0.006 . 1 . . . . 55 TYR N . 18109 1 21 . 1 1 56 56 GLU H H 1 8.839 0.004 . 1 . . . . 56 GLU HN . 18109 1 22 . 1 1 56 56 GLU C C 13 175.510 0.001 . 1 . . . . 56 GLU C . 18109 1 23 . 1 1 56 56 GLU CA C 13 56.031 0.006 . 1 . . . . 56 GLU CA . 18109 1 24 . 1 1 56 56 GLU CB C 13 35.741 0.002 . 1 . . . . 56 GLU CB . 18109 1 25 . 1 1 56 56 GLU N N 15 118.604 0.002 . 1 . . . . 56 GLU N . 18109 1 26 . 1 1 57 57 ILE H H 1 9.197 0.006 . 1 . . . . 57 ILE HN . 18109 1 27 . 1 1 57 57 ILE C C 13 175.005 0.009 . 1 . . . . 57 ILE C . 18109 1 28 . 1 1 57 57 ILE CA C 13 57.569 0.003 . 1 . . . . 57 ILE CA . 18109 1 29 . 1 1 57 57 ILE CB C 13 37.253 0.009 . 1 . . . . 57 ILE CB . 18109 1 30 . 1 1 57 57 ILE N N 15 121.585 0.007 . 1 . . . . 57 ILE N . 18109 1 31 . 1 1 58 58 PHE H H 1 8.006 0.004 . 1 . . . . 58 PHE HN . 18109 1 32 . 1 1 58 58 PHE C C 13 174.700 0.004 . 1 . . . . 58 PHE C . 18109 1 33 . 1 1 58 58 PHE CA C 13 54.667 0.004 . 1 . . . . 58 PHE CA . 18109 1 34 . 1 1 58 58 PHE CB C 13 41.574 0.002 . 1 . . . . 58 PHE CB . 18109 1 35 . 1 1 58 58 PHE N N 15 123.827 0.001 . 1 . . . . 58 PHE N . 18109 1 36 . 1 1 59 59 GLY H H 1 9.032 0.001 . 1 . . . . 59 GLY HN . 18109 1 37 . 1 1 59 59 GLY C C 13 173.024 0.001 . 1 . . . . 59 GLY C . 18109 1 38 . 1 1 59 59 GLY CA C 13 45.596 0.004 . 1 . . . . 59 GLY CA . 18109 1 39 . 1 1 59 59 GLY N N 15 106.485 0.002 . 1 . . . . 59 GLY N . 18109 1 40 . 1 1 61 61 PRO CA C 13 64.732 0.005 . 1 . . . . 61 PRO CA . 18109 1 41 . 1 1 61 61 PRO CB C 13 31.580 0.007 . 1 . . . . 61 PRO CB . 18109 1 42 . 1 1 62 62 GLY H H 1 8.621 0.010 . 1 . . . . 62 GLY HN . 18109 1 43 . 1 1 62 62 GLY C C 13 177.204 0.005 . 1 . . . . 62 GLY C . 18109 1 44 . 1 1 62 62 GLY CA C 13 45.083 0.001 . 1 . . . . 62 GLY CA . 18109 1 45 . 1 1 62 62 GLY N N 15 113.354 0.007 . 1 . . . . 62 GLY N . 18109 1 46 . 1 1 63 63 THR H H 1 7.667 0.001 . 1 . . . . 63 THR HN . 18109 1 47 . 1 1 63 63 THR C C 13 174.675 0.005 . 1 . . . . 63 THR C . 18109 1 48 . 1 1 63 63 THR CA C 13 65.261 0.003 . 1 . . . . 63 THR CA . 18109 1 49 . 1 1 63 63 THR CB C 13 69.429 0.004 . 1 . . . . 63 THR CB . 18109 1 50 . 1 1 63 63 THR N N 15 117.221 0.003 . 1 . . . . 63 THR N . 18109 1 51 . 1 1 64 64 VAL H H 1 8.388 0.003 . 1 . . . . 64 VAL HN . 18109 1 52 . 1 1 64 64 VAL C C 13 173.319 0.009 . 1 . . . . 64 VAL C . 18109 1 53 . 1 1 64 64 VAL CA C 13 60.297 0.001 . 1 . . . . 64 VAL CA . 18109 1 54 . 1 1 64 64 VAL CB C 13 34.379 0.002 . 1 . . . . 64 VAL CB . 18109 1 55 . 1 1 64 64 VAL N N 15 127.791 0.009 . 1 . . . . 64 VAL N . 18109 1 56 . 1 1 65 65 ALA H H 1 9.279 0.005 . 1 . . . . 65 ALA HN . 18109 1 57 . 1 1 65 65 ALA C C 13 175.201 0.003 . 1 . . . . 65 ALA C . 18109 1 58 . 1 1 65 65 ALA CA C 13 49.941 0.007 . 1 . . . . 65 ALA CA . 18109 1 59 . 1 1 65 65 ALA CB C 13 24.604 0.008 . 1 . . . . 65 ALA CB . 18109 1 60 . 1 1 65 65 ALA N N 15 127.599 0.005 . 1 . . . . 65 ALA N . 18109 1 61 . 1 1 66 66 ASP H H 1 8.296 0.005 . 1 . . . . 66 ASP HN . 18109 1 62 . 1 1 66 66 ASP C C 13 174.420 0.001 . 1 . . . . 66 ASP C . 18109 1 63 . 1 1 66 66 ASP CA C 13 53.257 0.010 . 1 . . . . 66 ASP CA . 18109 1 64 . 1 1 66 66 ASP CB C 13 41.416 0.010 . 1 . . . . 66 ASP CB . 18109 1 65 . 1 1 66 66 ASP N N 15 120.082 0.006 . 1 . . . . 66 ASP N . 18109 1 66 . 1 1 67 67 ILE H H 1 8.908 0.009 . 1 . . . . 67 ILE HN . 18109 1 67 . 1 1 67 67 ILE C C 13 176.214 0.009 . 1 . . . . 67 ILE C . 18109 1 68 . 1 1 67 67 ILE CA C 13 60.154 0.003 . 1 . . . . 67 ILE CA . 18109 1 69 . 1 1 67 67 ILE N N 15 126.775 0.005 . 1 . . . . 67 ILE N . 18109 1 70 . 1 1 68 68 SER H H 1 8.635 0.009 . 1 . . . . 68 SER HN . 18109 1 71 . 1 1 68 68 SER C C 13 175.217 0.009 . 1 . . . . 68 SER C . 18109 1 72 . 1 1 68 68 SER CA C 13 57.050 0.001 . 1 . . . . 68 SER CA . 18109 1 73 . 1 1 68 68 SER CB C 13 64.108 0.006 . 1 . . . . 68 SER CB . 18109 1 74 . 1 1 68 68 SER N N 15 121.726 0.002 . 1 . . . . 68 SER N . 18109 1 75 . 1 1 69 69 TYR H H 1 8.766 0.004 . 1 . . . . 69 TYR HN . 18109 1 76 . 1 1 69 69 TYR C C 13 173.378 0.004 . 1 . . . . 69 TYR C . 18109 1 77 . 1 1 69 69 TYR CA C 13 55.030 0.009 . 1 . . . . 69 TYR CA . 18109 1 78 . 1 1 69 69 TYR CB C 13 42.056 0.008 . 1 . . . . 69 TYR CB . 18109 1 79 . 1 1 69 69 TYR N N 15 124.426 0.007 . 1 . . . . 69 TYR N . 18109 1 80 . 1 1 70 70 PHE CA C 13 56.893 0.008 . 1 . . . . 70 PHE CA . 18109 1 81 . 1 1 70 70 PHE CB C 13 39.834 0.008 . 1 . . . . 70 PHE CB . 18109 1 82 . 1 1 71 71 ASP H H 1 8.647 0.008 . 1 . . . . 71 ASP HN . 18109 1 83 . 1 1 71 71 ASP C C 13 176.624 0.001 . 1 . . . . 71 ASP C . 18109 1 84 . 1 1 71 71 ASP CA C 13 52.492 0.007 . 1 . . . . 71 ASP CA . 18109 1 85 . 1 1 71 71 ASP CB C 13 42.045 0.001 . 1 . . . . 71 ASP CB . 18109 1 86 . 1 1 71 71 ASP N N 15 125.780 0.009 . 1 . . . . 71 ASP N . 18109 1 87 . 1 1 72 72 VAL H H 1 8.394 0.004 . 1 . . . . 72 VAL HN . 18109 1 88 . 1 1 72 72 VAL C C 13 177.370 0.001 . 1 . . . . 72 VAL C . 18109 1 89 . 1 1 72 72 VAL CA C 13 64.461 0.005 . 1 . . . . 72 VAL CA . 18109 1 90 . 1 1 72 72 VAL N N 15 115.966 0.002 . 1 . . . . 72 VAL N . 18109 1 91 . 1 1 73 73 ASN H H 1 8.334 0.008 . 1 . . . . 73 ASN HN . 18109 1 92 . 1 1 73 73 ASN C C 13 175.139 0.002 . 1 . . . . 73 ASN C . 18109 1 93 . 1 1 73 73 ASN CA C 13 52.905 0.002 . 1 . . . . 73 ASN CA . 18109 1 94 . 1 1 73 73 ASN CB C 13 38.843 0.003 . 1 . . . . 73 ASN CB . 18109 1 95 . 1 1 73 73 ASN N N 15 119.555 0.001 . 1 . . . . 73 ASN N . 18109 1 96 . 1 1 74 74 SER H H 1 8.611 0.005 . 1 . . . . 74 SER HN . 18109 1 97 . 1 1 74 74 SER C C 13 174.889 0.007 . 1 . . . . 74 SER C . 18109 1 98 . 1 1 74 74 SER CA C 13 59.355 0.002 . 1 . . . . 74 SER CA . 18109 1 99 . 1 1 74 74 SER CB C 13 61.632 0.006 . 1 . . . . 74 SER CB . 18109 1 100 . 1 1 74 74 SER N N 15 112.417 0.002 . 1 . . . . 74 SER N . 18109 1 101 . 1 1 75 75 GLU H H 1 8.130 0.009 . 1 . . . . 75 GLU HN . 18109 1 102 . 1 1 75 75 GLU C C 13 172.547 0.008 . 1 . . . . 75 GLU C . 18109 1 103 . 1 1 75 75 GLU CA C 13 52.446 0.003 . 1 . . . . 75 GLU CA . 18109 1 104 . 1 1 75 75 GLU CB C 13 30.287 0.007 . 1 . . . . 75 GLU CB . 18109 1 105 . 1 1 75 75 GLU N N 15 119.181 0.001 . 1 . . . . 75 GLU N . 18109 1 106 . 1 1 76 76 PRO CA C 13 61.721 0.005 . 1 . . . . 76 PRO CA . 18109 1 107 . 1 1 76 76 PRO CB C 13 31.315 0.008 . 1 . . . . 76 PRO CB . 18109 1 108 . 1 1 77 77 GLN H H 1 8.704 0.008 . 1 . . . . 77 GLN HN . 18109 1 109 . 1 1 77 77 GLN C C 13 176.501 0.009 . 1 . . . . 77 GLN C . 18109 1 110 . 1 1 77 77 GLN CA C 13 52.808 0.009 . 1 . . . . 77 GLN CA . 18109 1 111 . 1 1 77 77 GLN CB C 13 29.877 0.002 . 1 . . . . 77 GLN CB . 18109 1 112 . 1 1 77 77 GLN N N 15 122.371 0.010 . 1 . . . . 77 GLN N . 18109 1 113 . 1 1 78 78 ARG H H 1 8.401 0.002 . 1 . . . . 78 ARG HN . 18109 1 114 . 1 1 78 78 ARG C C 13 174.365 0.006 . 1 . . . . 78 ARG C . 18109 1 115 . 1 1 78 78 ARG CA C 13 54.608 0.001 . 1 . . . . 78 ARG CA . 18109 1 116 . 1 1 78 78 ARG CB C 13 33.391 0.001 . 1 . . . . 78 ARG CB . 18109 1 117 . 1 1 78 78 ARG N N 15 120.631 0.006 . 1 . . . . 78 ARG N . 18109 1 118 . 1 1 79 79 VAL H H 1 9.149 0.004 . 1 . . . . 79 VAL HN . 18109 1 119 . 1 1 79 79 VAL C C 13 176.384 0.005 . 1 . . . . 79 VAL C . 18109 1 120 . 1 1 79 79 VAL CA C 13 61.689 0.004 . 1 . . . . 79 VAL CA . 18109 1 121 . 1 1 79 79 VAL CB C 13 33.623 0.002 . 1 . . . . 79 VAL CB . 18109 1 122 . 1 1 79 79 VAL N N 15 126.083 0.002 . 1 . . . . 79 VAL N . 18109 1 123 . 1 1 80 80 ASP H H 1 8.625 0.010 . 1 . . . . 80 ASP HN . 18109 1 124 . 1 1 80 80 ASP C C 13 174.088 0.009 . 1 . . . . 80 ASP C . 18109 1 125 . 1 1 80 80 ASP CA C 13 53.264 0.002 . 1 . . . . 80 ASP CA . 18109 1 126 . 1 1 80 80 ASP CB C 13 41.789 0.003 . 1 . . . . 80 ASP CB . 18109 1 127 . 1 1 80 80 ASP N N 15 127.135 0.003 . 1 . . . . 80 ASP N . 18109 1 128 . 1 1 81 81 GLY H H 1 9.056 0.008 . 1 . . . . 81 GLY HN . 18109 1 129 . 1 1 81 81 GLY C C 13 177.421 0.002 . 1 . . . . 81 GLY C . 18109 1 130 . 1 1 81 81 GLY CA C 13 47.682 0.006 . 1 . . . . 81 GLY CA . 18109 1 131 . 1 1 81 81 GLY N N 15 113.975 0.010 . 1 . . . . 81 GLY N . 18109 1 132 . 1 1 82 82 ALA H H 1 8.610 0.005 . 1 . . . . 82 ALA HN . 18109 1 133 . 1 1 82 82 ALA C C 13 175.019 0.002 . 1 . . . . 82 ALA C . 18109 1 134 . 1 1 82 82 ALA CA C 13 52.067 0.003 . 1 . . . . 82 ALA CA . 18109 1 135 . 1 1 82 82 ALA CB C 13 19.314 0.010 . 1 . . . . 82 ALA CB . 18109 1 136 . 1 1 82 82 ALA N N 15 123.446 0.004 . 1 . . . . 82 ALA N . 18109 1 137 . 1 1 83 83 VAL H H 1 8.447 0.008 . 1 . . . . 83 VAL HN . 18109 1 138 . 1 1 83 83 VAL C C 13 176.632 0.001 . 1 . . . . 83 VAL C . 18109 1 139 . 1 1 83 83 VAL CA C 13 62.613 0.007 . 1 . . . . 83 VAL CA . 18109 1 140 . 1 1 83 83 VAL CB C 13 31.635 0.010 . 1 . . . . 83 VAL CB . 18109 1 141 . 1 1 83 83 VAL N N 15 124.299 0.010 . 1 . . . . 83 VAL N . 18109 1 142 . 1 1 84 84 LEU H H 1 7.639 0.008 . 1 . . . . 84 LEU HN . 18109 1 143 . 1 1 84 84 LEU C C 13 176.379 0.001 . 1 . . . . 84 LEU C . 18109 1 144 . 1 1 84 84 LEU CA C 13 53.830 0.008 . 1 . . . . 84 LEU CA . 18109 1 145 . 1 1 84 84 LEU CB C 13 38.322 0.004 . 1 . . . . 84 LEU CB . 18109 1 146 . 1 1 84 84 LEU N N 15 125.085 0.008 . 1 . . . . 84 LEU N . 18109 1 147 . 1 1 85 85 PRO CA C 13 62.677 0.003 . 1 . . . . 85 PRO CA . 18109 1 148 . 1 1 85 85 PRO CB C 13 35.217 0.006 . 1 . . . . 85 PRO CB . 18109 1 149 . 1 1 86 86 TRP H H 1 8.751 0.003 . 1 . . . . 86 TRP HN . 18109 1 150 . 1 1 86 86 TRP C C 13 176.501 0.005 . 1 . . . . 86 TRP C . 18109 1 151 . 1 1 86 86 TRP CA C 13 56.861 0.005 . 1 . . . . 86 TRP CA . 18109 1 152 . 1 1 86 86 TRP CB C 13 33.799 0.007 . 1 . . . . 86 TRP CB . 18109 1 153 . 1 1 86 86 TRP N N 15 123.282 0.002 . 1 . . . . 86 TRP N . 18109 1 154 . 1 1 87 87 SER H H 1 7.383 0.004 . 1 . . . . 87 SER HN . 18109 1 155 . 1 1 87 87 SER C C 13 174.477 0.004 . 1 . . . . 87 SER C . 18109 1 156 . 1 1 87 87 SER CA C 13 56.604 0.008 . 1 . . . . 87 SER CA . 18109 1 157 . 1 1 87 87 SER CB C 13 66.566 0.007 . 1 . . . . 87 SER CB . 18109 1 158 . 1 1 87 87 SER N N 15 120.324 0.002 . 1 . . . . 87 SER N . 18109 1 159 . 1 1 88 88 LEU H H 1 7.863 0.003 . 1 . . . . 88 LEU HN . 18109 1 160 . 1 1 88 88 LEU C C 13 171.207 0.002 . 1 . . . . 88 LEU C . 18109 1 161 . 1 1 88 88 LEU CA C 13 54.816 0.008 . 1 . . . . 88 LEU CA . 18109 1 162 . 1 1 88 88 LEU CB C 13 47.100 0.002 . 1 . . . . 88 LEU CB . 18109 1 163 . 1 1 88 88 LEU N N 15 120.876 0.002 . 1 . . . . 88 LEU N . 18109 1 164 . 1 1 89 89 HIS H H 1 8.443 0.009 . 1 . . . . 89 HIS HN . 18109 1 165 . 1 1 89 89 HIS C C 13 173.758 0.005 . 1 . . . . 89 HIS C . 18109 1 166 . 1 1 89 89 HIS CA C 13 54.688 0.004 . 1 . . . . 89 HIS CA . 18109 1 167 . 1 1 89 89 HIS CB C 13 32.548 0.002 . 1 . . . . 89 HIS CB . 18109 1 168 . 1 1 89 89 HIS N N 15 125.317 0.002 . 1 . . . . 89 HIS N . 18109 1 169 . 1 1 90 90 ILE H H 1 9.591 0.006 . 1 . . . . 90 ILE HN . 18109 1 170 . 1 1 90 90 ILE C C 13 175.112 0.006 . 1 . . . . 90 ILE C . 18109 1 171 . 1 1 90 90 ILE CA C 13 60.656 0.003 . 1 . . . . 90 ILE CA . 18109 1 172 . 1 1 90 90 ILE CB C 13 41.853 0.009 . 1 . . . . 90 ILE CB . 18109 1 173 . 1 1 90 90 ILE N N 15 125.183 0.002 . 1 . . . . 90 ILE N . 18109 1 174 . 1 1 91 91 THR H H 1 8.494 0.001 . 1 . . . . 91 THR HN . 18109 1 175 . 1 1 91 91 THR C C 13 174.339 0.007 . 1 . . . . 91 THR C . 18109 1 176 . 1 1 91 91 THR CA C 13 60.560 0.001 . 1 . . . . 91 THR CA . 18109 1 177 . 1 1 91 91 THR CB C 13 70.316 0.008 . 1 . . . . 91 THR CB . 18109 1 178 . 1 1 91 91 THR N N 15 121.219 0.007 . 1 . . . . 91 THR N . 18109 1 179 . 1 1 92 92 THR H H 1 8.730 0.002 . 1 . . . . 92 THR HN . 18109 1 180 . 1 1 92 92 THR C C 13 173.834 0.005 . 1 . . . . 92 THR C . 18109 1 181 . 1 1 92 92 THR CA C 13 59.279 0.004 . 1 . . . . 92 THR CA . 18109 1 182 . 1 1 92 92 THR CB C 13 69.963 0.010 . 1 . . . . 92 THR CB . 18109 1 183 . 1 1 92 92 THR N N 15 117.645 0.007 . 1 . . . . 92 THR N . 18109 1 184 . 1 1 94 94 ASP CA C 13 54.152 0.005 . 1 . . . . 94 ASP CA . 18109 1 185 . 1 1 94 94 ASP CB C 13 41.689 0.007 . 1 . . . . 94 ASP CB . 18109 1 186 . 1 1 95 95 ALA H H 1 8.080 0.001 . 1 . . . . 95 ALA HN . 18109 1 187 . 1 1 95 95 ALA C C 13 175.161 0.008 . 1 . . . . 95 ALA C . 18109 1 188 . 1 1 95 95 ALA CA C 13 52.503 0.004 . 1 . . . . 95 ALA CA . 18109 1 189 . 1 1 95 95 ALA CB C 13 19.530 0.002 . 1 . . . . 95 ALA CB . 18109 1 190 . 1 1 95 95 ALA N N 15 123.405 0.002 . 1 . . . . 95 ALA N . 18109 1 191 . 1 1 96 96 ALA H H 1 8.139 0.008 . 1 . . . . 96 ALA HN . 18109 1 192 . 1 1 96 96 ALA C C 13 177.072 0.001 . 1 . . . . 96 ALA C . 18109 1 193 . 1 1 96 96 ALA CA C 13 52.312 0.003 . 1 . . . . 96 ALA CA . 18109 1 194 . 1 1 96 96 ALA CB C 13 19.404 0.005 . 1 . . . . 96 ALA CB . 18109 1 195 . 1 1 96 96 ALA N N 15 121.842 0.004 . 1 . . . . 96 ALA N . 18109 1 196 . 1 1 97 97 VAL H H 1 7.586 0.007 . 1 . . . . 97 VAL HN . 18109 1 197 . 1 1 97 97 VAL C C 13 176.981 0.002 . 1 . . . . 97 VAL C . 18109 1 198 . 1 1 97 97 VAL CA C 13 62.127 0.003 . 1 . . . . 97 VAL CA . 18109 1 199 . 1 1 97 97 VAL CB C 13 33.377 0.007 . 1 . . . . 97 VAL CB . 18109 1 200 . 1 1 97 97 VAL N N 15 119.316 0.008 . 1 . . . . 97 VAL N . 18109 1 201 . 1 1 98 98 MET H H 1 8.129 0.004 . 1 . . . . 98 MET HN . 18109 1 202 . 1 1 98 98 MET C C 13 174.476 0.007 . 1 . . . . 98 MET C . 18109 1 203 . 1 1 98 98 MET CA C 13 54.422 0.001 . 1 . . . . 98 MET CA . 18109 1 204 . 1 1 98 98 MET CB C 13 33.489 0.005 . 1 . . . . 98 MET CB . 18109 1 205 . 1 1 98 98 MET N N 15 124.733 0.008 . 1 . . . . 98 MET N . 18109 1 206 . 1 1 99 99 GLY H H 1 8.440 0.005 . 1 . . . . 99 GLY HN . 18109 1 207 . 1 1 99 99 GLY C C 13 174.643 0.008 . 1 . . . . 99 GLY C . 18109 1 208 . 1 1 99 99 GLY CA C 13 45.691 0.007 . 1 . . . . 99 GLY CA . 18109 1 209 . 1 1 99 99 GLY N N 15 107.986 0.003 . 1 . . . . 99 GLY N . 18109 1 210 . 1 1 100 100 ASN H H 1 8.511 0.008 . 1 . . . . 100 ASN HN . 18109 1 211 . 1 1 100 100 ASN C C 13 172.443 0.008 . 1 . . . . 100 ASN C . 18109 1 212 . 1 1 100 100 ASN CA C 13 53.464 0.009 . 1 . . . . 100 ASN CA . 18109 1 213 . 1 1 100 100 ASN CB C 13 40.502 0.005 . 1 . . . . 100 ASN CB . 18109 1 214 . 1 1 100 100 ASN N N 15 126.559 0.001 . 1 . . . . 100 ASN N . 18109 1 215 . 1 1 101 101 ILE H H 1 8.966 0.009 . 1 . . . . 101 ILE HN . 18109 1 216 . 1 1 101 101 ILE C C 13 172.509 0.006 . 1 . . . . 101 ILE C . 18109 1 217 . 1 1 101 101 ILE CA C 13 59.667 0.006 . 1 . . . . 101 ILE CA . 18109 1 218 . 1 1 101 101 ILE CB C 13 40.835 0.002 . 1 . . . . 101 ILE CB . 18109 1 219 . 1 1 101 101 ILE N N 15 124.340 0.005 . 1 . . . . 101 ILE N . 18109 1 220 . 1 1 102 102 VAL H H 1 8.760 0.003 . 1 . . . . 102 VAL HN . 18109 1 221 . 1 1 102 102 VAL C C 13 171.062 0.003 . 1 . . . . 102 VAL C . 18109 1 222 . 1 1 102 102 VAL CA C 13 59.632 0.005 . 1 . . . . 102 VAL CA . 18109 1 223 . 1 1 102 102 VAL CB C 13 35.427 0.004 . 1 . . . . 102 VAL CB . 18109 1 224 . 1 1 102 102 VAL N N 15 122.838 0.004 . 1 . . . . 102 VAL N . 18109 1 225 . 1 1 103 103 ALA H H 1 8.233 0.004 . 1 . . . . 103 ALA HN . 18109 1 226 . 1 1 103 103 ALA C C 13 174.024 0.001 . 1 . . . . 103 ALA C . 18109 1 227 . 1 1 103 103 ALA CA C 13 50.956 0.001 . 1 . . . . 103 ALA CA . 18109 1 228 . 1 1 103 103 ALA CB C 13 24.772 0.007 . 1 . . . . 103 ALA CB . 18109 1 229 . 1 1 103 103 ALA N N 15 122.104 0.004 . 1 . . . . 103 ALA N . 18109 1 230 . 1 1 104 104 GLN H H 1 8.401 0.009 . 1 . . . . 104 GLN HN . 18109 1 231 . 1 1 104 104 GLN C C 13 173.901 0.005 . 1 . . . . 104 GLN C . 18109 1 232 . 1 1 104 104 GLN CA C 13 54.263 0.005 . 1 . . . . 104 GLN CA . 18109 1 233 . 1 1 104 104 GLN CB C 13 32.034 0.004 . 1 . . . . 104 GLN CB . 18109 1 234 . 1 1 104 104 GLN N N 15 120.631 0.004 . 1 . . . . 104 GLN N . 18109 1 235 . 1 1 105 105 GLY H H 1 8.929 0.004 . 1 . . . . 105 GLY HN . 18109 1 236 . 1 1 105 105 GLY C C 13 175.094 0.009 . 1 . . . . 105 GLY C . 18109 1 237 . 1 1 105 105 GLY CA C 13 44.529 0.009 . 1 . . . . 105 GLY CA . 18109 1 238 . 1 1 105 105 GLY N N 15 115.985 0.001 . 1 . . . . 105 GLY N . 18109 1 239 . 1 1 106 106 ASN H H 1 7.797 0.002 . 1 . . . . 106 ASN HN . 18109 1 240 . 1 1 106 106 ASN C C 13 173.643 0.001 . 1 . . . . 106 ASN C . 18109 1 241 . 1 1 106 106 ASN CA C 13 51.607 0.008 . 1 . . . . 106 ASN CA . 18109 1 242 . 1 1 106 106 ASN CB C 13 38.327 0.008 . 1 . . . . 106 ASN CB . 18109 1 243 . 1 1 106 106 ASN N N 15 115.218 0.002 . 1 . . . . 106 ASN N . 18109 1 244 . 1 1 107 107 SER H H 1 8.491 0.001 . 1 . . . . 107 SER HN . 18109 1 245 . 1 1 107 107 SER C C 13 175.984 0.009 . 1 . . . . 107 SER C . 18109 1 246 . 1 1 107 107 SER CA C 13 56.460 0.003 . 1 . . . . 107 SER CA . 18109 1 247 . 1 1 107 107 SER CB C 13 65.300 0.006 . 1 . . . . 107 SER CB . 18109 1 248 . 1 1 107 107 SER N N 15 118.363 0.003 . 1 . . . . 107 SER N . 18109 1 249 . 1 1 108 108 ASP H H 1 8.303 0.001 . 1 . . . . 108 ASP HN . 18109 1 250 . 1 1 108 108 ASP C C 13 173.736 0.007 . 1 . . . . 108 ASP C . 18109 1 251 . 1 1 108 108 ASP CA C 13 53.828 0.008 . 1 . . . . 108 ASP CA . 18109 1 252 . 1 1 108 108 ASP CB C 13 40.047 0.009 . 1 . . . . 108 ASP CB . 18109 1 253 . 1 1 108 108 ASP N N 15 118.003 0.003 . 1 . . . . 108 ASP N . 18109 1 254 . 1 1 109 109 SER H H 1 7.419 0.007 . 1 . . . . 109 SER HN . 18109 1 255 . 1 1 109 109 SER C C 13 175.977 0.007 . 1 . . . . 109 SER C . 18109 1 256 . 1 1 109 109 SER CA C 13 57.183 0.003 . 1 . . . . 109 SER CA . 18109 1 257 . 1 1 109 109 SER CB C 13 64.846 0.006 . 1 . . . . 109 SER CB . 18109 1 258 . 1 1 109 109 SER N N 15 110.418 0.003 . 1 . . . . 109 SER N . 18109 1 259 . 1 1 110 110 ILE H H 1 8.145 0.005 . 1 . . . . 110 ILE HN . 18109 1 260 . 1 1 110 110 ILE C C 13 172.732 0.005 . 1 . . . . 110 ILE C . 18109 1 261 . 1 1 110 110 ILE CA C 13 61.314 0.001 . 1 . . . . 110 ILE CA . 18109 1 262 . 1 1 110 110 ILE CB C 13 39.980 0.001 . 1 . . . . 110 ILE CB . 18109 1 263 . 1 1 110 110 ILE N N 15 121.333 0.007 . 1 . . . . 110 ILE N . 18109 1 264 . 1 1 111 111 GLY H H 1 8.608 0.008 . 1 . . . . 111 GLY HN . 18109 1 265 . 1 1 111 111 GLY C C 13 171.606 0.007 . 1 . . . . 111 GLY C . 18109 1 266 . 1 1 111 111 GLY CA C 13 44.072 0.006 . 1 . . . . 111 GLY CA . 18109 1 267 . 1 1 111 111 GLY N N 15 111.458 0.002 . 1 . . . . 111 GLY N . 18109 1 268 . 1 1 112 112 CYS H H 1 8.235 0.001 . 1 . . . . 112 CYS HN . 18109 1 269 . 1 1 112 112 CYS C C 13 170.769 0.001 . 1 . . . . 112 CYS C . 18109 1 270 . 1 1 112 112 CYS CA C 13 50.865 0.004 . 1 . . . . 112 CYS CA . 18109 1 271 . 1 1 112 112 CYS CB C 13 46.082 0.002 . 1 . . . . 112 CYS CB . 18109 1 272 . 1 1 112 112 CYS N N 15 112.973 0.002 . 1 . . . . 112 CYS N . 18109 1 273 . 1 1 113 113 ARG H H 1 9.020 0.002 . 1 . . . . 113 ARG HN . 18109 1 274 . 1 1 113 113 ARG C C 13 172.527 0.004 . 1 . . . . 113 ARG C . 18109 1 275 . 1 1 113 113 ARG CA C 13 55.661 0.001 . 1 . . . . 113 ARG CA . 18109 1 276 . 1 1 113 113 ARG CB C 13 35.308 0.003 . 1 . . . . 113 ARG CB . 18109 1 277 . 1 1 113 113 ARG N N 15 120.456 0.003 . 1 . . . . 113 ARG N . 18109 1 278 . 1 1 114 114 ILE H H 1 8.938 0.008 . 1 . . . . 114 ILE HN . 18109 1 279 . 1 1 114 114 ILE C C 13 176.770 0.010 . 1 . . . . 114 ILE C . 18109 1 280 . 1 1 114 114 ILE CA C 13 60.679 0.004 . 1 . . . . 114 ILE CA . 18109 1 281 . 1 1 114 114 ILE CB C 13 40.640 0.004 . 1 . . . . 114 ILE CB . 18109 1 282 . 1 1 114 114 ILE N N 15 123.705 0.003 . 1 . . . . 114 ILE N . 18109 1 283 . 1 1 115 115 THR H H 1 8.752 0.002 . 1 . . . . 115 THR HN . 18109 1 284 . 1 1 115 115 THR C C 13 175.068 0.004 . 1 . . . . 115 THR C . 18109 1 285 . 1 1 115 115 THR CA C 13 61.577 0.003 . 1 . . . . 115 THR CA . 18109 1 286 . 1 1 115 115 THR CB C 13 69.700 0.005 . 1 . . . . 115 THR CB . 18109 1 287 . 1 1 115 115 THR N N 15 126.850 0.008 . 1 . . . . 115 THR N . 18109 1 288 . 1 1 116 116 VAL H H 1 9.049 0.006 . 1 . . . . 116 VAL HN . 18109 1 289 . 1 1 116 116 VAL C C 13 173.410 0.005 . 1 . . . . 116 VAL C . 18109 1 290 . 1 1 116 116 VAL CA C 13 60.900 0.006 . 1 . . . . 116 VAL CA . 18109 1 291 . 1 1 116 116 VAL CB C 13 34.359 0.007 . 1 . . . . 116 VAL CB . 18109 1 292 . 1 1 116 116 VAL N N 15 125.632 0.004 . 1 . . . . 116 VAL N . 18109 1 293 . 1 1 117 117 ASP CA C 13 56.082 0.005 . 1 . . . . 117 ASP CA . 18109 1 294 . 1 1 117 117 ASP CB C 13 39.595 0.002 . 1 . . . . 117 ASP CB . 18109 1 295 . 1 1 118 118 GLY H H 1 8.590 0.006 . 1 . . . . 118 GLY HN . 18109 1 296 . 1 1 118 118 GLY C C 13 176.212 0.003 . 1 . . . . 118 GLY C . 18109 1 297 . 1 1 118 118 GLY CA C 13 45.253 0.003 . 1 . . . . 118 GLY CA . 18109 1 298 . 1 1 118 118 GLY N N 15 102.511 0.001 . 1 . . . . 118 GLY N . 18109 1 299 . 1 1 119 119 LYS H H 1 7.821 0.006 . 1 . . . . 119 LYS HN . 18109 1 300 . 1 1 119 119 LYS C C 13 177.250 0.007 . 1 . . . . 119 LYS C . 18109 1 301 . 1 1 119 119 LYS CA C 13 53.994 0.002 . 1 . . . . 119 LYS CA . 18109 1 302 . 1 1 119 119 LYS CB C 13 34.226 0.007 . 1 . . . . 119 LYS CB . 18109 1 303 . 1 1 119 119 LYS N N 15 121.052 0.009 . 1 . . . . 119 LYS N . 18109 1 304 . 1 1 120 120 VAL H H 1 9.113 0.003 . 1 . . . . 120 VAL HN . 18109 1 305 . 1 1 120 120 VAL C C 13 175.773 0.003 . 1 . . . . 120 VAL C . 18109 1 306 . 1 1 120 120 VAL CA C 13 65.032 0.010 . 1 . . . . 120 VAL CA . 18109 1 307 . 1 1 120 120 VAL CB C 13 31.352 0.003 . 1 . . . . 120 VAL CB . 18109 1 308 . 1 1 120 120 VAL N N 15 127.727 0.009 . 1 . . . . 120 VAL N . 18109 1 309 . 1 1 121 121 ARG H H 1 8.948 0.007 . 1 . . . . 121 ARG HN . 18109 1 310 . 1 1 121 121 ARG C C 13 176.643 0.008 . 1 . . . . 121 ARG C . 18109 1 311 . 1 1 121 121 ARG CA C 13 53.723 0.003 . 1 . . . . 121 ARG CA . 18109 1 312 . 1 1 121 121 ARG CB C 13 32.541 0.002 . 1 . . . . 121 ARG CB . 18109 1 313 . 1 1 121 121 ARG N N 15 127.209 0.008 . 1 . . . . 121 ARG N . 18109 1 314 . 1 1 122 122 ALA H H 1 7.698 0.004 . 1 . . . . 122 ALA HN . 18109 1 315 . 1 1 122 122 ALA C C 13 175.706 0.002 . 1 . . . . 122 ALA C . 18109 1 316 . 1 1 122 122 ALA CA C 13 52.368 0.002 . 1 . . . . 122 ALA CA . 18109 1 317 . 1 1 122 122 ALA CB C 13 23.018 0.008 . 1 . . . . 122 ALA CB . 18109 1 318 . 1 1 122 122 ALA N N 15 120.256 0.006 . 1 . . . . 122 ALA N . 18109 1 319 . 1 1 123 123 GLU H H 1 8.386 0.010 . 1 . . . . 123 GLU HN . 18109 1 320 . 1 1 123 123 GLU C C 13 174.973 0.001 . 1 . . . . 123 GLU C . 18109 1 321 . 1 1 123 123 GLU CA C 13 56.313 0.005 . 1 . . . . 123 GLU CA . 18109 1 322 . 1 1 123 123 GLU N N 15 122.328 0.008 . 1 . . . . 123 GLU N . 18109 1 323 . 1 1 124 124 ARG CA C 13 57.204 0.009 . 1 . . . . 124 ARG CA . 18109 1 324 . 1 1 124 124 ARG CB C 13 32.544 0.001 . 1 . . . . 124 ARG CB . 18109 1 325 . 1 1 125 125 VAL H H 1 8.934 0.001 . 1 . . . . 125 VAL HN . 18109 1 326 . 1 1 125 125 VAL C C 13 174.794 0.010 . 1 . . . . 125 VAL C . 18109 1 327 . 1 1 125 125 VAL CA C 13 61.079 0.003 . 1 . . . . 125 VAL CA . 18109 1 328 . 1 1 125 125 VAL N N 15 130.155 0.009 . 1 . . . . 125 VAL N . 18109 1 329 . 1 1 126 126 SER H H 1 8.947 0.005 . 1 . . . . 126 SER HN . 18109 1 330 . 1 1 126 126 SER C C 13 175.220 0.009 . 1 . . . . 126 SER C . 18109 1 331 . 1 1 126 126 SER CA C 13 55.974 0.005 . 1 . . . . 126 SER CA . 18109 1 332 . 1 1 126 126 SER CB C 13 65.862 0.008 . 1 . . . . 126 SER CB . 18109 1 333 . 1 1 126 126 SER N N 15 122.379 0.003 . 1 . . . . 126 SER N . 18109 1 334 . 1 1 127 127 ASN H H 1 8.660 0.003 . 1 . . . . 127 ASN HN . 18109 1 335 . 1 1 127 127 ASN C C 13 172.856 0.009 . 1 . . . . 127 ASN C . 18109 1 336 . 1 1 127 127 ASN CA C 13 52.530 0.010 . 1 . . . . 127 ASN CA . 18109 1 337 . 1 1 127 127 ASN CB C 13 39.920 0.008 . 1 . . . . 127 ASN CB . 18109 1 338 . 1 1 127 127 ASN N N 15 125.324 0.009 . 1 . . . . 127 ASN N . 18109 1 339 . 1 1 128 128 GLU H H 1 7.635 0.010 . 1 . . . . 128 GLU HN . 18109 1 340 . 1 1 128 128 GLU C C 13 173.524 0.004 . 1 . . . . 128 GLU C . 18109 1 341 . 1 1 128 128 GLU CA C 13 54.949 0.002 . 1 . . . . 128 GLU CA . 18109 1 342 . 1 1 128 128 GLU CB C 13 31.219 0.007 . 1 . . . . 128 GLU CB . 18109 1 343 . 1 1 128 128 GLU N N 15 120.936 0.005 . 1 . . . . 128 GLU N . 18109 1 344 . 1 1 129 129 VAL H H 1 8.069 0.005 . 1 . . . . 129 VAL HN . 18109 1 345 . 1 1 129 129 VAL C C 13 173.657 0.002 . 1 . . . . 129 VAL C . 18109 1 346 . 1 1 129 129 VAL CA C 13 64.109 0.009 . 1 . . . . 129 VAL CA . 18109 1 347 . 1 1 129 129 VAL CB C 13 31.488 0.001 . 1 . . . . 129 VAL CB . 18109 1 348 . 1 1 129 129 VAL N N 15 119.528 0.001 . 1 . . . . 129 VAL N . 18109 1 349 . 1 1 130 130 ASN H H 1 8.221 0.006 . 1 . . . . 130 ASN HN . 18109 1 350 . 1 1 130 130 ASN C C 13 176.831 0.005 . 1 . . . . 130 ASN C . 18109 1 351 . 1 1 130 130 ASN CA C 13 54.237 0.001 . 1 . . . . 130 ASN CA . 18109 1 352 . 1 1 130 130 ASN CB C 13 37.074 0.004 . 1 . . . . 130 ASN CB . 18109 1 353 . 1 1 130 130 ASN N N 15 123.643 0.008 . 1 . . . . 130 ASN N . 18109 1 354 . 1 1 131 131 ALA H H 1 7.612 0.003 . 1 . . . . 131 ALA HN . 18109 1 355 . 1 1 131 131 ALA C C 13 175.382 0.001 . 1 . . . . 131 ALA C . 18109 1 356 . 1 1 131 131 ALA CA C 13 54.281 0.004 . 1 . . . . 131 ALA CA . 18109 1 357 . 1 1 131 131 ALA CB C 13 20.170 0.006 . 1 . . . . 131 ALA CB . 18109 1 358 . 1 1 131 131 ALA N N 15 121.390 0.008 . 1 . . . . 131 ALA N . 18109 1 359 . 1 1 134 134 TYR CA C 13 53.371 0.009 . 1 . . . . 134 TYR CA . 18109 1 360 . 1 1 134 134 TYR CB C 13 38.941 0.004 . 1 . . . . 134 TYR CB . 18109 1 361 . 1 1 135 135 CYS H H 1 8.248 0.003 . 1 . . . . 135 CYS HN . 18109 1 362 . 1 1 135 135 CYS C C 13 175.088 0.005 . 1 . . . . 135 CYS C . 18109 1 363 . 1 1 135 135 CYS CA C 13 54.260 0.004 . 1 . . . . 135 CYS CA . 18109 1 364 . 1 1 135 135 CYS CB C 13 41.739 0.004 . 1 . . . . 135 CYS CB . 18109 1 365 . 1 1 135 135 CYS N N 15 120.283 0.005 . 1 . . . . 135 CYS N . 18109 1 366 . 1 1 138 138 LYS CA C 13 62.388 0.001 . 1 . . . . 138 LYS CA . 18109 1 367 . 1 1 138 138 LYS CB C 13 32.851 0.002 . 1 . . . . 138 LYS CB . 18109 1 368 . 1 1 139 139 SER H H 1 7.948 0.003 . 1 . . . . 139 SER HN . 18109 1 369 . 1 1 139 139 SER CA C 13 59.821 0.010 . 1 . . . . 139 SER CA . 18109 1 370 . 1 1 139 139 SER CB C 13 64.636 0.009 . 1 . . . . 139 SER CB . 18109 1 371 . 1 1 139 139 SER N N 15 124.771 0.006 . 1 . . . . 139 SER N . 18109 1 372 . 1 1 140 140 ALA CA C 13 52.641 0.006 . 1 . . . . 140 ALA CA . 18109 1 373 . 1 1 140 140 ALA CB C 13 19.427 0.010 . 1 . . . . 140 ALA CB . 18109 1 stop_ save_