data_18223 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18223 _Entry.Title ; Backbone structure of human membrane protein TMEM14C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-26 _Entry.Accession_date 2012-01-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christian Klammt . . . 18223 2 Navratna Vajpai . . . 18223 3 Innokentiy Maslennikov . . . 18223 4 Roland Riek . . . 18223 5 Senyon Choe . . . 18223 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18223 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Backbone structure' . 18223 'Helical bundle' . 18223 'Homo sapiens' . 18223 'Membrane protein' . 18223 'Paramagnetic relaxation enhancement' . 18223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 18223 '15N chemical shifts' 101 18223 '1H chemical shifts' 169 18223 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-07-15 2012-01-26 update BMRB 'update entry citation' 18223 1 . . 2012-05-22 2012-01-26 original author 'original release' 18223 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18217 HIGD1A 18223 BMRB 18218 HIGD1B 18223 BMRB 18219 TMEM14A(NOE) 18223 BMRB 18220 TMEM14A(PRE) 18223 BMRB 18221 FAM14B 18223 BMRB 18222 TMEM141 18223 PDB 2LOS 'BMRB Entry Tracking System' 18223 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18223 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22609626 _Citation.Full_citation . _Citation.Title 'Facile backbone structure determination of human membrane proteins by NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Methods' _Citation.Journal_name_full 'Nature methods' _Citation.Journal_volume 9 _Citation.Journal_issue 8 _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 834 _Citation.Page_last 839 _Citation.Year 2012 _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 Christian Klammt . . . 18223 1 2 Innokentiy Maslennikov . . . 18223 1 3 Monika Bayrhuber . . . 18223 1 4 Cedric Eichmann . . . 18223 1 5 Navratna Vajpai . . . 18223 1 6 'Ellis Jeremy Chua' Chiu . . . 18223 1 7 Katherine Blain . Y. . 18223 1 8 Luis Esquivies . . . 18223 1 9 'June Hyun Jung' Kwon . . . 18223 1 10 Bartosz Balana . . . 18223 1 11 Ursula Pieper . . . 18223 1 12 Andrej Sali . . . 18223 1 13 Paul Slesinger . A. . 18223 1 14 Witek Kwiatkowski . . . 18223 1 15 Roland Riek . . . 18223 1 16 Senyon Choe . . . 18223 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18223 _Assembly.ID 1 _Assembly.Name TMEM14C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 TMEM14C 1 $TMEM14C A . yes native no no . . . 18223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TMEM14C _Entity.Sf_category entity _Entity.Sf_framecode TMEM14C _Entity.Entry_ID 18223 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTSLYKKVGMQDTSSVVPLH WFGFGYAALVASGGIIGYVK AGSVPSLAAGLLFGSLAGLG AYQLSQDPRNVWVFLATSGT LAGIMGMRFYHSGKFMPAGL IAGASLLMVAKVGVSMFNRP H ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-9 represent GW cloning tag' _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'The following single-cysteine mutations were made for spin-labeling with MTSL: S5C, S23C, A32C, S46C, S56C, S69C, S83C, S96C, P111C' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11603.638 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LOS . "Backbone Structure Of Human Membrane Protein Tmem14c" . . . . . 100.00 121 100.00 100.00 4.27e-78 . . . . 18223 1 2 no DBJ BAD97182 . "transmembrane protein 14C variant [Homo sapiens]" . . . . . 92.56 112 98.21 99.11 4.84e-70 . . . . 18223 1 3 no EMBL CAH92409 . "hypothetical protein [Pongo abelii]" . . . . . 92.56 112 97.32 97.32 4.72e-69 . . . . 18223 1 4 no GB AAF36114 . "HSPC194 [Homo sapiens]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 5 no GB AAH02496 . "Transmembrane protein 14C [Homo sapiens]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 6 no GB AAH10086 . "Transmembrane protein 14C [Homo sapiens]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 7 no GB ABM83488 . "transmembrane protein 14C [synthetic construct]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 8 no GB ABM86703 . "transmembrane protein 14C [synthetic construct]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 9 no REF NP_001129017 . "transmembrane protein 14C [Pongo abelii]" . . . . . 92.56 112 97.32 97.32 4.72e-69 . . . . 18223 1 10 no REF NP_001158730 . "transmembrane protein 14C [Homo sapiens]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 11 no REF NP_057546 . "transmembrane protein 14C [Homo sapiens]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 12 no REF XP_003263552 . "PREDICTED: transmembrane protein 14C isoform X3 [Nomascus leucogenys]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 13 no REF XP_003263553 . "PREDICTED: transmembrane protein 14C isoform X3 [Nomascus leucogenys]" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 1 14 no SP Q5R751 . "RecName: Full=Transmembrane protein 14C [Pongo abelii]" . . . . . 92.56 112 97.32 97.32 4.72e-69 . . . . 18223 1 15 no SP Q9P0S9 . "RecName: Full=Transmembrane protein 14C" . . . . . 92.56 112 99.11 99.11 1.83e-70 . . . . 18223 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 -8 MET . 18223 1 2 -7 THR . 18223 1 3 -6 SER . 18223 1 4 -5 LEU . 18223 1 5 -4 TYR . 18223 1 6 -3 LYS . 18223 1 7 -2 LYS . 18223 1 8 -1 VAL . 18223 1 9 0 GLY . 18223 1 10 1 MET . 18223 1 11 2 GLN . 18223 1 12 3 ASP . 18223 1 13 4 THR . 18223 1 14 5 SER . 18223 1 15 6 SER . 18223 1 16 7 VAL . 18223 1 17 8 VAL . 18223 1 18 9 PRO . 18223 1 19 10 LEU . 18223 1 20 11 HIS . 18223 1 21 12 TRP . 18223 1 22 13 PHE . 18223 1 23 14 GLY . 18223 1 24 15 PHE . 18223 1 25 16 GLY . 18223 1 26 17 TYR . 18223 1 27 18 ALA . 18223 1 28 19 ALA . 18223 1 29 20 LEU . 18223 1 30 21 VAL . 18223 1 31 22 ALA . 18223 1 32 23 SER . 18223 1 33 24 GLY . 18223 1 34 25 GLY . 18223 1 35 26 ILE . 18223 1 36 27 ILE . 18223 1 37 28 GLY . 18223 1 38 29 TYR . 18223 1 39 30 VAL . 18223 1 40 31 LYS . 18223 1 41 32 ALA . 18223 1 42 33 GLY . 18223 1 43 34 SER . 18223 1 44 35 VAL . 18223 1 45 36 PRO . 18223 1 46 37 SER . 18223 1 47 38 LEU . 18223 1 48 39 ALA . 18223 1 49 40 ALA . 18223 1 50 41 GLY . 18223 1 51 42 LEU . 18223 1 52 43 LEU . 18223 1 53 44 PHE . 18223 1 54 45 GLY . 18223 1 55 46 SER . 18223 1 56 47 LEU . 18223 1 57 48 ALA . 18223 1 58 49 GLY . 18223 1 59 50 LEU . 18223 1 60 51 GLY . 18223 1 61 52 ALA . 18223 1 62 53 TYR . 18223 1 63 54 GLN . 18223 1 64 55 LEU . 18223 1 65 56 SER . 18223 1 66 57 GLN . 18223 1 67 58 ASP . 18223 1 68 59 PRO . 18223 1 69 60 ARG . 18223 1 70 61 ASN . 18223 1 71 62 VAL . 18223 1 72 63 TRP . 18223 1 73 64 VAL . 18223 1 74 65 PHE . 18223 1 75 66 LEU . 18223 1 76 67 ALA . 18223 1 77 68 THR . 18223 1 78 69 SER . 18223 1 79 70 GLY . 18223 1 80 71 THR . 18223 1 81 72 LEU . 18223 1 82 73 ALA . 18223 1 83 74 GLY . 18223 1 84 75 ILE . 18223 1 85 76 MET . 18223 1 86 77 GLY . 18223 1 87 78 MET . 18223 1 88 79 ARG . 18223 1 89 80 PHE . 18223 1 90 81 TYR . 18223 1 91 82 HIS . 18223 1 92 83 SER . 18223 1 93 84 GLY . 18223 1 94 85 LYS . 18223 1 95 86 PHE . 18223 1 96 87 MET . 18223 1 97 88 PRO . 18223 1 98 89 ALA . 18223 1 99 90 GLY . 18223 1 100 91 LEU . 18223 1 101 92 ILE . 18223 1 102 93 ALA . 18223 1 103 94 GLY . 18223 1 104 95 ALA . 18223 1 105 96 SER . 18223 1 106 97 LEU . 18223 1 107 98 LEU . 18223 1 108 99 MET . 18223 1 109 100 VAL . 18223 1 110 101 ALA . 18223 1 111 102 LYS . 18223 1 112 103 VAL . 18223 1 113 104 GLY . 18223 1 114 105 VAL . 18223 1 115 106 SER . 18223 1 116 107 MET . 18223 1 117 108 PHE . 18223 1 118 109 ASN . 18223 1 119 110 ARG . 18223 1 120 111 PRO . 18223 1 121 112 HIS . 18223 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 18223 1 . THR 2 2 18223 1 . SER 3 3 18223 1 . LEU 4 4 18223 1 . TYR 5 5 18223 1 . LYS 6 6 18223 1 . LYS 7 7 18223 1 . VAL 8 8 18223 1 . GLY 9 9 18223 1 . MET 10 10 18223 1 . GLN 11 11 18223 1 . ASP 12 12 18223 1 . THR 13 13 18223 1 . SER 14 14 18223 1 . SER 15 15 18223 1 . VAL 16 16 18223 1 . VAL 17 17 18223 1 . PRO 18 18 18223 1 . LEU 19 19 18223 1 . HIS 20 20 18223 1 . TRP 21 21 18223 1 . PHE 22 22 18223 1 . GLY 23 23 18223 1 . PHE 24 24 18223 1 . GLY 25 25 18223 1 . TYR 26 26 18223 1 . ALA 27 27 18223 1 . ALA 28 28 18223 1 . LEU 29 29 18223 1 . VAL 30 30 18223 1 . ALA 31 31 18223 1 . SER 32 32 18223 1 . GLY 33 33 18223 1 . GLY 34 34 18223 1 . ILE 35 35 18223 1 . ILE 36 36 18223 1 . GLY 37 37 18223 1 . TYR 38 38 18223 1 . VAL 39 39 18223 1 . LYS 40 40 18223 1 . ALA 41 41 18223 1 . GLY 42 42 18223 1 . SER 43 43 18223 1 . VAL 44 44 18223 1 . PRO 45 45 18223 1 . SER 46 46 18223 1 . LEU 47 47 18223 1 . ALA 48 48 18223 1 . ALA 49 49 18223 1 . GLY 50 50 18223 1 . LEU 51 51 18223 1 . LEU 52 52 18223 1 . PHE 53 53 18223 1 . GLY 54 54 18223 1 . SER 55 55 18223 1 . LEU 56 56 18223 1 . ALA 57 57 18223 1 . GLY 58 58 18223 1 . LEU 59 59 18223 1 . GLY 60 60 18223 1 . ALA 61 61 18223 1 . TYR 62 62 18223 1 . GLN 63 63 18223 1 . LEU 64 64 18223 1 . SER 65 65 18223 1 . GLN 66 66 18223 1 . ASP 67 67 18223 1 . PRO 68 68 18223 1 . ARG 69 69 18223 1 . ASN 70 70 18223 1 . VAL 71 71 18223 1 . TRP 72 72 18223 1 . VAL 73 73 18223 1 . PHE 74 74 18223 1 . LEU 75 75 18223 1 . ALA 76 76 18223 1 . THR 77 77 18223 1 . SER 78 78 18223 1 . GLY 79 79 18223 1 . THR 80 80 18223 1 . LEU 81 81 18223 1 . ALA 82 82 18223 1 . GLY 83 83 18223 1 . ILE 84 84 18223 1 . MET 85 85 18223 1 . GLY 86 86 18223 1 . MET 87 87 18223 1 . ARG 88 88 18223 1 . PHE 89 89 18223 1 . TYR 90 90 18223 1 . HIS 91 91 18223 1 . SER 92 92 18223 1 . GLY 93 93 18223 1 . LYS 94 94 18223 1 . PHE 95 95 18223 1 . MET 96 96 18223 1 . PRO 97 97 18223 1 . ALA 98 98 18223 1 . GLY 99 99 18223 1 . LEU 100 100 18223 1 . ILE 101 101 18223 1 . ALA 102 102 18223 1 . GLY 103 103 18223 1 . ALA 104 104 18223 1 . SER 105 105 18223 1 . LEU 106 106 18223 1 . LEU 107 107 18223 1 . MET 108 108 18223 1 . VAL 109 109 18223 1 . ALA 110 110 18223 1 . LYS 111 111 18223 1 . VAL 112 112 18223 1 . GLY 113 113 18223 1 . VAL 114 114 18223 1 . SER 115 115 18223 1 . MET 116 116 18223 1 . PHE 117 117 18223 1 . ASN 118 118 18223 1 . ARG 119 119 18223 1 . PRO 120 120 18223 1 . HIS 121 121 18223 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 18223 _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 $TMEM14C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18223 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 18223 _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 $TMEM14C . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . p23-GWN . . . . . . 18223 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_N _Sample.Sf_category sample _Sample.Sf_framecode sample_N _Sample.Entry_ID 18223 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-labeled protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C [U-15N] . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 1 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 1 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 1 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 1 stop_ save_ save_sample_NC _Sample.Sf_category sample _Sample.Sf_framecode sample_NC _Sample.Entry_ID 18223 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-13C-labeled protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C '[U-15N; U-13C]' . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 2 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 2 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 2 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 2 stop_ save_ save_sample_NCD _Sample.Sf_category sample _Sample.Sf_framecode sample_NCD _Sample.Entry_ID 18223 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-13C-2H-labeled protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C '[U-15N; U-13C; U-2H]' . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 3 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 3 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 3 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 3 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 3 stop_ save_ save_sample_ND _Sample.Sf_category sample _Sample.Sf_framecode sample_ND _Sample.Entry_ID 18223 _Sample.ID 4 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-2H-labeled protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C '[U-15N; U-2H]' . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 4 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 4 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 4 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 4 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 4 stop_ save_ save_samples_SL _Sample.Sf_category sample _Sample.Sf_framecode samples_SL _Sample.Entry_ID 18223 _Sample.ID 5 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-labeled single-cysteine mutants with paramagnetic spin label (MTSL)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C [U-15N] . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 5 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 5 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 5 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 5 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 5 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 5 stop_ save_ save_samples_DL _Sample.Sf_category sample _Sample.Sf_framecode samples_DL _Sample.Entry_ID 18223 _Sample.ID 6 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-labeled single-cysteine mutants with diamagnetic analog of MTSL' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TMEM14C [U-15N] . . 1 $TMEM14C . . 0.2 . . mM . . . . 18223 6 2 MES-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 18223 6 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18223 6 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 18223 6 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18223 6 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18223 6 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 18223 _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' 40 20 mM 18223 1 pH 6.0 . pH 18223 1 pressure 1 . atm 18223 1 temperature 310 . K 18223 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18223 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18223 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18223 1 processing 18223 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18223 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18223 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18223 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18223 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18223 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18223 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18223 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18223 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18223 4 'data analysis' 18223 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18223 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18223 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18223 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18223 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18223 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 18223 6 'structure visualization' 18223 6 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 18223 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 18223 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 700 . . . 18223 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 18223 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 2 '3D HNCO' no . . . . . . . . . . 2 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 4 '3D HNCACB' no . . . . . . . . . . 4 $sample_ND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 7 '3D 13C-15N HSQC-NOESY-HSQC' no . . . . . . . . . . 2 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $samples_SL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $samples_DL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $sample_ND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18223 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18223 _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 4.703 internal indirect 0.25144953 . . . . . . . . . 18223 1 H 1 water protons . . . . ppm 4.703 internal direct 1 . . . . . . . . . 18223 1 N 15 water protons . . . . ppm 4.703 internal indirect 0.101329118 . . . . . . . . . 18223 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 18223 _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 2 '3D HNCO' . . . 18223 1 3 '3D HNCA' . . . 18223 1 4 '3D HNCACB' . . . 18223 1 7 '3D 13C-15N HSQC-NOESY-HSQC' . . . 18223 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 11 11 GLN C C 13 176.17 0.1 . 1 . . . A 2 GLN C . 18223 1 2 . 1 1 12 12 ASP H H 1 8.275 0.01 . 1 . . . A 3 ASP H . 18223 1 3 . 1 1 12 12 ASP HA H 1 4.15 0.01 . 1 . . . A 3 ASP HA . 18223 1 4 . 1 1 12 12 ASP HB2 H 1 2.682 0.01 . 2 . . . A 3 ASP HB2 . 18223 1 5 . 1 1 12 12 ASP HB3 H 1 2.682 0.01 . 2 . . . A 3 ASP HB3 . 18223 1 6 . 1 1 12 12 ASP C C 13 176.98 0.1 . 1 . . . A 3 ASP C . 18223 1 7 . 1 1 12 12 ASP CA C 13 54.837 0.1 . 1 . . . A 3 ASP CA . 18223 1 8 . 1 1 12 12 ASP CB C 13 40.796 0.1 . 1 . . . A 3 ASP CB . 18223 1 9 . 1 1 12 12 ASP N N 15 120.369 0.1 . 1 . . . A 3 ASP N . 18223 1 10 . 1 1 13 13 THR H H 1 7.99 0.01 . 1 . . . A 4 THR H . 18223 1 11 . 1 1 13 13 THR HA H 1 4.636 0.01 . 1 . . . A 4 THR HA . 18223 1 12 . 1 1 13 13 THR HG21 H 1 1.193 0.01 . 1 . . . A 4 THR HG21 . 18223 1 13 . 1 1 13 13 THR HG22 H 1 1.193 0.01 . 1 . . . A 4 THR HG22 . 18223 1 14 . 1 1 13 13 THR HG23 H 1 1.193 0.01 . 1 . . . A 4 THR HG23 . 18223 1 15 . 1 1 13 13 THR C C 13 175.53 0.1 . 1 . . . A 4 THR C . 18223 1 16 . 1 1 13 13 THR CA C 13 62.79 0.1 . 1 . . . A 4 THR CA . 18223 1 17 . 1 1 13 13 THR CB C 13 69.134 0.1 . 1 . . . A 4 THR CB . 18223 1 18 . 1 1 13 13 THR CG2 C 13 21.721 0.1 . 1 . . . A 4 THR CG2 . 18223 1 19 . 1 1 13 13 THR N N 15 114.22 0.1 . 1 . . . A 4 THR N . 18223 1 20 . 1 1 14 14 SER H H 1 8.255 0.01 . 1 . . . A 5 SER H . 18223 1 21 . 1 1 14 14 SER HA H 1 4.296 0.01 . 1 . . . A 5 SER HA . 18223 1 22 . 1 1 14 14 SER C C 13 175.2 0.1 . 1 . . . A 5 SER C . 18223 1 23 . 1 1 14 14 SER CA C 13 59.443 0.1 . 1 . . . A 5 SER CA . 18223 1 24 . 1 1 14 14 SER CB C 13 63.438 0.1 . 1 . . . A 5 SER CB . 18223 1 25 . 1 1 14 14 SER N N 15 117.664 0.1 . 1 . . . A 5 SER N . 18223 1 26 . 1 1 15 15 SER H H 1 8.05 0.01 . 1 . . . A 6 SER H . 18223 1 27 . 1 1 15 15 SER HA H 1 4.317 0.01 . 1 . . . A 6 SER HA . 18223 1 28 . 1 1 15 15 SER C C 13 174.77 0.1 . 1 . . . A 6 SER C . 18223 1 29 . 1 1 15 15 SER CA C 13 58.737 0.1 . 1 . . . A 6 SER CA . 18223 1 30 . 1 1 15 15 SER CB C 13 63.656 0.1 . 1 . . . A 6 SER CB . 18223 1 31 . 1 1 15 15 SER N N 15 117.093 0.1 . 1 . . . A 6 SER N . 18223 1 32 . 1 1 16 16 VAL H H 1 7.775 0.01 . 1 . . . A 7 VAL H . 18223 1 33 . 1 1 16 16 VAL C C 13 176.15 0.1 . 1 . . . A 7 VAL C . 18223 1 34 . 1 1 16 16 VAL CA C 13 62.743 0.1 . 1 . . . A 7 VAL CA . 18223 1 35 . 1 1 16 16 VAL CB C 13 32.215 0.1 . 1 . . . A 7 VAL CB . 18223 1 36 . 1 1 16 16 VAL CG1 C 13 20.567 0.1 . 2 . . . A 7 VAL CG1 . 18223 1 37 . 1 1 16 16 VAL CG2 C 13 21.272 0.1 . 2 . . . A 7 VAL CG2 . 18223 1 38 . 1 1 16 16 VAL N N 15 119.995 0.1 . 1 . . . A 7 VAL N . 18223 1 39 . 1 1 17 17 VAL H H 1 7.73 0.01 . 1 . . . A 8 VAL H . 18223 1 40 . 1 1 17 17 VAL CA C 13 60.91 0.1 . 1 . . . A 8 VAL CA . 18223 1 41 . 1 1 17 17 VAL N N 15 121.09 0.1 . 1 . . . A 8 VAL N . 18223 1 42 . 1 1 18 18 PRO C C 13 178.41 0.1 . 1 . . . A 9 PRO C . 18223 1 43 . 1 1 18 18 PRO CA C 13 63.51 0.1 . 1 . . . A 9 PRO CA . 18223 1 44 . 1 1 19 19 LEU H H 1 7.93 0.01 . 1 . . . A 10 LEU H . 18223 1 45 . 1 1 19 19 LEU C C 13 178.91 0.1 . 1 . . . A 10 LEU C . 18223 1 46 . 1 1 19 19 LEU CA C 13 56.85 0.1 . 1 . . . A 10 LEU CA . 18223 1 47 . 1 1 19 19 LEU CB C 13 41.445 0.1 . 1 . . . A 10 LEU CB . 18223 1 48 . 1 1 19 19 LEU N N 15 121.41 0.1 . 1 . . . A 10 LEU N . 18223 1 49 . 1 1 20 20 HIS H H 1 8.384 0.01 . 1 . . . A 11 HIS H . 18223 1 50 . 1 1 20 20 HIS HA H 1 4.631 0.01 . 1 . . . A 11 HIS HA . 18223 1 51 . 1 1 20 20 HIS HB2 H 1 3.163 0.01 . 2 . . . A 11 HIS HB2 . 18223 1 52 . 1 1 20 20 HIS HB3 H 1 3.163 0.01 . 2 . . . A 11 HIS HB3 . 18223 1 53 . 1 1 20 20 HIS C C 13 174.99 0.1 . 1 . . . A 11 HIS C . 18223 1 54 . 1 1 20 20 HIS CA C 13 57 0.1 . 1 . . . A 11 HIS CA . 18223 1 55 . 1 1 20 20 HIS CB C 13 27.96 0.1 . 1 . . . A 11 HIS CB . 18223 1 56 . 1 1 20 20 HIS N N 15 116.9 0.1 . 1 . . . A 11 HIS N . 18223 1 57 . 1 1 21 21 TRP C C 13 177.66 0.1 . 1 . . . A 12 TRP C . 18223 1 58 . 1 1 22 22 PHE H H 1 7.883 0.01 . 1 . . . A 13 PHE H . 18223 1 59 . 1 1 22 22 PHE HA H 1 4.288 0.01 . 1 . . . A 13 PHE HA . 18223 1 60 . 1 1 22 22 PHE C C 13 177.41 0.1 . 1 . . . A 13 PHE C . 18223 1 61 . 1 1 22 22 PHE CA C 13 60.698 0.1 . 1 . . . A 13 PHE CA . 18223 1 62 . 1 1 22 22 PHE CB C 13 38.344 0.1 . 1 . . . A 13 PHE CB . 18223 1 63 . 1 1 22 22 PHE N N 15 119.238 0.1 . 1 . . . A 13 PHE N . 18223 1 64 . 1 1 23 23 GLY H H 1 7.911 0.01 . 1 . . . A 14 GLY H . 18223 1 65 . 1 1 23 23 GLY HA2 H 1 3.867 0.01 . 2 . . . A 14 GLY HA2 . 18223 1 66 . 1 1 23 23 GLY HA3 H 1 3.867 0.01 . 2 . . . A 14 GLY HA3 . 18223 1 67 . 1 1 23 23 GLY C C 13 176.22 0.1 . 1 . . . A 14 GLY C . 18223 1 68 . 1 1 23 23 GLY CA C 13 47.08 0.1 . 1 . . . A 14 GLY CA . 18223 1 69 . 1 1 23 23 GLY N N 15 107.209 0.1 . 1 . . . A 14 GLY N . 18223 1 70 . 1 1 24 24 PHE H H 1 7.9 0.01 . 1 . . . A 15 PHE H . 18223 1 71 . 1 1 24 24 PHE HA H 1 4.413 0.01 . 1 . . . A 15 PHE HA . 18223 1 72 . 1 1 24 24 PHE C C 13 177.84 0.1 . 1 . . . A 15 PHE C . 18223 1 73 . 1 1 24 24 PHE CA C 13 60.09 0.1 . 1 . . . A 15 PHE CA . 18223 1 74 . 1 1 24 24 PHE CB C 13 38.849 0.1 . 1 . . . A 15 PHE CB . 18223 1 75 . 1 1 24 24 PHE N N 15 121.88 0.1 . 1 . . . A 15 PHE N . 18223 1 76 . 1 1 25 25 GLY H H 1 8.32 0.01 . 1 . . . A 16 GLY H . 18223 1 77 . 1 1 25 25 GLY HA2 H 1 3.673 0.01 . 2 . . . A 16 GLY HA2 . 18223 1 78 . 1 1 25 25 GLY HA3 H 1 3.673 0.01 . 2 . . . A 16 GLY HA3 . 18223 1 79 . 1 1 25 25 GLY C C 13 174.91 0.1 . 1 . . . A 16 GLY C . 18223 1 80 . 1 1 25 25 GLY CA C 13 47.33 0.1 . 1 . . . A 16 GLY CA . 18223 1 81 . 1 1 25 25 GLY N N 15 107.64 0.1 . 1 . . . A 16 GLY N . 18223 1 82 . 1 1 26 26 TYR H H 1 8.365 0.01 . 1 . . . A 17 TYR H . 18223 1 83 . 1 1 26 26 TYR HB2 H 1 2.934 0.01 . 2 . . . A 17 TYR HB2 . 18223 1 84 . 1 1 26 26 TYR HB3 H 1 2.934 0.01 . 2 . . . A 17 TYR HB3 . 18223 1 85 . 1 1 26 26 TYR C C 13 177.12 0.1 . 1 . . . A 17 TYR C . 18223 1 86 . 1 1 26 26 TYR CA C 13 61.67 0.1 . 1 . . . A 17 TYR CA . 18223 1 87 . 1 1 26 26 TYR CB C 13 38.401 0.1 . 1 . . . A 17 TYR CB . 18223 1 88 . 1 1 26 26 TYR N N 15 121.804 0.1 . 1 . . . A 17 TYR N . 18223 1 89 . 1 1 27 27 ALA H H 1 7.949 0.01 . 1 . . . A 18 ALA H . 18223 1 90 . 1 1 27 27 ALA HA H 1 3.883 0.01 . 1 . . . A 18 ALA HA . 18223 1 91 . 1 1 27 27 ALA HB1 H 1 1.421 0.01 . 1 . . . A 18 ALA HB1 . 18223 1 92 . 1 1 27 27 ALA HB2 H 1 1.421 0.01 . 1 . . . A 18 ALA HB2 . 18223 1 93 . 1 1 27 27 ALA HB3 H 1 1.421 0.01 . 1 . . . A 18 ALA HB3 . 18223 1 94 . 1 1 27 27 ALA C C 13 178.79 0.1 . 1 . . . A 18 ALA C . 18223 1 95 . 1 1 27 27 ALA CA C 13 55.04 0.1 . 1 . . . A 18 ALA CA . 18223 1 96 . 1 1 27 27 ALA CB C 13 17.721 0.1 . 1 . . . A 18 ALA CB . 18223 1 97 . 1 1 27 27 ALA N N 15 120.785 0.1 . 1 . . . A 18 ALA N . 18223 1 98 . 1 1 28 28 ALA H H 1 7.87 0.01 . 1 . . . A 19 ALA H . 18223 1 99 . 1 1 28 28 ALA CA C 13 54.85 0.1 . 1 . . . A 19 ALA CA . 18223 1 100 . 1 1 28 28 ALA CB C 13 17.721 0.1 . 1 . . . A 19 ALA CB . 18223 1 101 . 1 1 28 28 ALA N N 15 120.21 0.1 . 1 . . . A 19 ALA N . 18223 1 102 . 1 1 29 29 LEU H H 1 8 0.01 . 1 . . . A 20 LEU H . 18223 1 103 . 1 1 29 29 LEU CA C 13 52 0.1 . 1 . . . A 20 LEU CA . 18223 1 104 . 1 1 29 29 LEU N N 15 120.09 0.1 . 1 . . . A 20 LEU N . 18223 1 105 . 1 1 30 30 VAL H H 1 7.947 0.01 . 1 . . . A 21 VAL H . 18223 1 106 . 1 1 30 30 VAL C C 13 178.92 0.1 . 1 . . . A 21 VAL C . 18223 1 107 . 1 1 30 30 VAL CA C 13 65.62 0.1 . 1 . . . A 21 VAL CA . 18223 1 108 . 1 1 30 30 VAL CB C 13 31.277 0.1 . 1 . . . A 21 VAL CB . 18223 1 109 . 1 1 30 30 VAL CG1 C 13 21.593 0.1 . 2 . . . A 21 VAL CG1 . 18223 1 110 . 1 1 30 30 VAL CG2 C 13 21.593 0.1 . 2 . . . A 21 VAL CG2 . 18223 1 111 . 1 1 30 30 VAL N N 15 118.299 0.1 . 1 . . . A 21 VAL N . 18223 1 112 . 1 1 31 31 ALA H H 1 7.819 0.01 . 1 . . . A 22 ALA H . 18223 1 113 . 1 1 31 31 ALA HA H 1 4.173 0.01 . 1 . . . A 22 ALA HA . 18223 1 114 . 1 1 31 31 ALA HB1 H 1 1.429 0.01 . 1 . . . A 22 ALA HB1 . 18223 1 115 . 1 1 31 31 ALA HB2 H 1 1.429 0.01 . 1 . . . A 22 ALA HB2 . 18223 1 116 . 1 1 31 31 ALA HB3 H 1 1.429 0.01 . 1 . . . A 22 ALA HB3 . 18223 1 117 . 1 1 31 31 ALA C C 13 179.54 0.1 . 1 . . . A 22 ALA C . 18223 1 118 . 1 1 31 31 ALA CA C 13 54.208 0.1 . 1 . . . A 22 ALA CA . 18223 1 119 . 1 1 31 31 ALA CB C 13 18.442 0.1 . 1 . . . A 22 ALA CB . 18223 1 120 . 1 1 31 31 ALA N N 15 122.6 0.1 . 1 . . . A 22 ALA N . 18223 1 121 . 1 1 32 32 SER H H 1 7.826 0.01 . 1 . . . A 23 SER H . 18223 1 122 . 1 1 32 32 SER HA H 1 4.015 0.01 . 1 . . . A 23 SER HA . 18223 1 123 . 1 1 32 32 SER C C 13 175.89 0.1 . 1 . . . A 23 SER C . 18223 1 124 . 1 1 32 32 SER CA C 13 60.49 0.1 . 1 . . . A 23 SER CA . 18223 1 125 . 1 1 32 32 SER CB C 13 63.51 0.1 . 1 . . . A 23 SER CB . 18223 1 126 . 1 1 32 32 SER N N 15 113.502 0.1 . 1 . . . A 23 SER N . 18223 1 127 . 1 1 33 33 GLY H H 1 7.985 0.01 . 1 . . . A 24 GLY H . 18223 1 128 . 1 1 33 33 GLY HA2 H 1 3.836 0.01 . 2 . . . A 24 GLY HA2 . 18223 1 129 . 1 1 33 33 GLY HA3 H 1 3.836 0.01 . 2 . . . A 24 GLY HA3 . 18223 1 130 . 1 1 33 33 GLY C C 13 176.18 0.1 . 1 . . . A 24 GLY C . 18223 1 131 . 1 1 33 33 GLY CA C 13 46.65 0.1 . 1 . . . A 24 GLY CA . 18223 1 132 . 1 1 33 33 GLY N N 15 109.939 0.1 . 1 . . . A 24 GLY N . 18223 1 133 . 1 1 34 34 GLY H H 1 8.235 0.01 . 1 . . . A 25 GLY H . 18223 1 134 . 1 1 34 34 GLY HA2 H 1 3.937 0.01 . 2 . . . A 25 GLY HA2 . 18223 1 135 . 1 1 34 34 GLY HA3 H 1 3.937 0.01 . 2 . . . A 25 GLY HA3 . 18223 1 136 . 1 1 34 34 GLY C C 13 175.33 0.1 . 1 . . . A 25 GLY C . 18223 1 137 . 1 1 34 34 GLY CA C 13 46.17 0.1 . 1 . . . A 25 GLY CA . 18223 1 138 . 1 1 34 34 GLY N N 15 109.396 0.1 . 1 . . . A 25 GLY N . 18223 1 139 . 1 1 35 35 ILE H H 1 7.998 0.01 . 1 . . . A 26 ILE H . 18223 1 140 . 1 1 35 35 ILE C C 13 177.4 0.1 . 1 . . . A 26 ILE C . 18223 1 141 . 1 1 35 35 ILE CA C 13 63.83 0.1 . 1 . . . A 26 ILE CA . 18223 1 142 . 1 1 35 35 ILE CB C 13 37.839 0.1 . 1 . . . A 26 ILE CB . 18223 1 143 . 1 1 35 35 ILE N N 15 120.211 0.1 . 1 . . . A 26 ILE N . 18223 1 144 . 1 1 36 36 ILE H H 1 7.998 0.01 . 1 . . . A 27 ILE H . 18223 1 145 . 1 1 36 36 ILE C C 13 177.9 0.1 . 1 . . . A 27 ILE C . 18223 1 146 . 1 1 36 36 ILE CA C 13 63.85 0.1 . 1 . . . A 27 ILE CA . 18223 1 147 . 1 1 36 36 ILE CB C 13 36.83 0.1 . 1 . . . A 27 ILE CB . 18223 1 148 . 1 1 36 36 ILE N N 15 120.051 0.1 . 1 . . . A 27 ILE N . 18223 1 149 . 1 1 37 37 GLY H H 1 7.983 0.01 . 1 . . . A 28 GLY H . 18223 1 150 . 1 1 37 37 GLY C C 13 176.12 0.1 . 1 . . . A 28 GLY C . 18223 1 151 . 1 1 37 37 GLY CA C 13 46.8 0.1 . 1 . . . A 28 GLY CA . 18223 1 152 . 1 1 37 37 GLY N N 15 107.531 0.1 . 1 . . . A 28 GLY N . 18223 1 153 . 1 1 38 38 TYR H H 1 7.726 0.01 . 1 . . . A 29 TYR H . 18223 1 154 . 1 1 38 38 TYR C C 13 176.53 0.1 . 1 . . . A 29 TYR C . 18223 1 155 . 1 1 38 38 TYR CA C 13 60.73 0.1 . 1 . . . A 29 TYR CA . 18223 1 156 . 1 1 38 38 TYR CB C 13 38.488 0.1 . 1 . . . A 29 TYR CB . 18223 1 157 . 1 1 38 38 TYR N N 15 120.9 0.1 . 1 . . . A 29 TYR N . 18223 1 158 . 1 1 39 39 VAL H H 1 7.849 0.01 . 1 . . . A 30 VAL H . 18223 1 159 . 1 1 39 39 VAL C C 13 177.6 0.1 . 1 . . . A 30 VAL C . 18223 1 160 . 1 1 39 39 VAL CA C 13 64.375 0.1 . 1 . . . A 30 VAL CA . 18223 1 161 . 1 1 39 39 VAL CB C 13 31.421 0.1 . 1 . . . A 30 VAL CB . 18223 1 162 . 1 1 39 39 VAL N N 15 117.958 0.1 . 1 . . . A 30 VAL N . 18223 1 163 . 1 1 40 40 LYS H H 1 8.072 0.01 . 1 . . . A 31 LYS H . 18223 1 164 . 1 1 40 40 LYS C C 13 177.09 0.1 . 1 . . . A 31 LYS C . 18223 1 165 . 1 1 40 40 LYS CA C 13 57.77 0.1 . 1 . . . A 31 LYS CA . 18223 1 166 . 1 1 40 40 LYS CB C 13 32.215 0.1 . 1 . . . A 31 LYS CB . 18223 1 167 . 1 1 40 40 LYS N N 15 120.116 0.1 . 1 . . . A 31 LYS N . 18223 1 168 . 1 1 41 41 ALA H H 1 7.786 0.01 . 1 . . . A 32 ALA H . 18223 1 169 . 1 1 41 41 ALA HA H 1 4.241 0.01 . 1 . . . A 32 ALA HA . 18223 1 170 . 1 1 41 41 ALA HB1 H 1 1.414 0.01 . 1 . . . A 32 ALA HB1 . 18223 1 171 . 1 1 41 41 ALA HB2 H 1 1.414 0.01 . 1 . . . A 32 ALA HB2 . 18223 1 172 . 1 1 41 41 ALA HB3 H 1 1.414 0.01 . 1 . . . A 32 ALA HB3 . 18223 1 173 . 1 1 41 41 ALA C C 13 178.78 0.1 . 1 . . . A 32 ALA C . 18223 1 174 . 1 1 41 41 ALA CA C 13 53.26 0.1 . 1 . . . A 32 ALA CA . 18223 1 175 . 1 1 41 41 ALA CB C 13 18.73 0.1 . 1 . . . A 32 ALA CB . 18223 1 176 . 1 1 41 41 ALA N N 15 122.082 0.1 . 1 . . . A 32 ALA N . 18223 1 177 . 1 1 42 42 GLY H H 1 7.964 0.01 . 1 . . . A 33 GLY H . 18223 1 178 . 1 1 42 42 GLY HA2 H 1 3.914 0.01 . 2 . . . A 33 GLY HA2 . 18223 1 179 . 1 1 42 42 GLY HA3 H 1 3.914 0.01 . 2 . . . A 33 GLY HA3 . 18223 1 180 . 1 1 42 42 GLY C C 13 174.79 0.1 . 1 . . . A 33 GLY C . 18223 1 181 . 1 1 42 42 GLY CA C 13 45.82 0.1 . 1 . . . A 33 GLY CA . 18223 1 182 . 1 1 42 42 GLY N N 15 106.746 0.1 . 1 . . . A 33 GLY N . 18223 1 183 . 1 1 43 43 SER H H 1 8.049 0.01 . 1 . . . A 34 SER H . 18223 1 184 . 1 1 43 43 SER HA H 1 4.491 0.01 . 1 . . . A 34 SER HA . 18223 1 185 . 1 1 43 43 SER C C 13 174.92 0.1 . 1 . . . A 34 SER C . 18223 1 186 . 1 1 43 43 SER CA C 13 58.73 0.1 . 1 . . . A 34 SER CA . 18223 1 187 . 1 1 43 43 SER CB C 13 63.798 0.1 . 1 . . . A 34 SER CB . 18223 1 188 . 1 1 43 43 SER N N 15 115.541 0.1 . 1 . . . A 34 SER N . 18223 1 189 . 1 1 44 44 VAL H H 1 8.332 0.01 . 1 . . . A 35 VAL H . 18223 1 190 . 1 1 44 44 VAL CA C 13 65.33 0.1 . 1 . . . A 35 VAL CA . 18223 1 191 . 1 1 44 44 VAL CB C 13 29.33 0.1 . 1 . . . A 35 VAL CB . 18223 1 192 . 1 1 44 44 VAL N N 15 121.887 0.1 . 1 . . . A 35 VAL N . 18223 1 193 . 1 1 46 46 SER H H 1 7.924 0.01 . 1 . . . A 37 SER H . 18223 1 194 . 1 1 46 46 SER CA C 13 61.13 0.1 . 1 . . . A 37 SER CA . 18223 1 195 . 1 1 46 46 SER CB C 13 62.789 0.1 . 1 . . . A 37 SER CB . 18223 1 196 . 1 1 46 46 SER N N 15 113.762 0.1 . 1 . . . A 37 SER N . 18223 1 197 . 1 1 47 47 LEU H H 1 8.108 0.01 . 1 . . . A 38 LEU H . 18223 1 198 . 1 1 47 47 LEU C C 13 176.44 0.1 . 1 . . . A 38 LEU C . 18223 1 199 . 1 1 47 47 LEU CA C 13 57.36 0.1 . 1 . . . A 38 LEU CA . 18223 1 200 . 1 1 47 47 LEU CB C 13 41.805 0.1 . 1 . . . A 38 LEU CB . 18223 1 201 . 1 1 47 47 LEU N N 15 124.45 0.1 . 1 . . . A 38 LEU N . 18223 1 202 . 1 1 48 48 ALA H H 1 8.25 0.01 . 1 . . . A 39 ALA H . 18223 1 203 . 1 1 48 48 ALA HB1 H 1 1.39 0.01 . 1 . . . A 39 ALA HB1 . 18223 1 204 . 1 1 48 48 ALA HB2 H 1 1.39 0.01 . 1 . . . A 39 ALA HB2 . 18223 1 205 . 1 1 48 48 ALA HB3 H 1 1.39 0.01 . 1 . . . A 39 ALA HB3 . 18223 1 206 . 1 1 48 48 ALA CA C 13 54.61 0.1 . 1 . . . A 39 ALA CA . 18223 1 207 . 1 1 48 48 ALA N N 15 121.29 0.1 . 1 . . . A 39 ALA N . 18223 1 208 . 1 1 49 49 ALA H H 1 8.145 0.01 . 1 . . . A 40 ALA H . 18223 1 209 . 1 1 49 49 ALA HB1 H 1 1.429 0.01 . 1 . . . A 40 ALA HB1 . 18223 1 210 . 1 1 49 49 ALA HB2 H 1 1.429 0.01 . 1 . . . A 40 ALA HB2 . 18223 1 211 . 1 1 49 49 ALA HB3 H 1 1.429 0.01 . 1 . . . A 40 ALA HB3 . 18223 1 212 . 1 1 49 49 ALA C C 13 179.91 0.1 . 1 . . . A 40 ALA C . 18223 1 213 . 1 1 49 49 ALA CA C 13 55.11 0.1 . 1 . . . A 40 ALA CA . 18223 1 214 . 1 1 49 49 ALA CB C 13 18.081 0.1 . 1 . . . A 40 ALA CB . 18223 1 215 . 1 1 49 49 ALA N N 15 120.07 0.1 . 1 . . . A 40 ALA N . 18223 1 216 . 1 1 50 50 GLY H H 1 8.103 0.01 . 1 . . . A 41 GLY H . 18223 1 217 . 1 1 50 50 GLY HA2 H 1 3.906 0.01 . 2 . . . A 41 GLY HA2 . 18223 1 218 . 1 1 50 50 GLY HA3 H 1 3.906 0.01 . 2 . . . A 41 GLY HA3 . 18223 1 219 . 1 1 50 50 GLY C C 13 174.87 0.1 . 1 . . . A 41 GLY C . 18223 1 220 . 1 1 50 50 GLY CA C 13 46.925 0.1 . 1 . . . A 41 GLY CA . 18223 1 221 . 1 1 50 50 GLY N N 15 104.977 0.1 . 1 . . . A 41 GLY N . 18223 1 222 . 1 1 51 51 LEU H H 1 7.796 0.01 . 1 . . . A 42 LEU H . 18223 1 223 . 1 1 51 51 LEU CA C 13 57.33 0.1 . 1 . . . A 42 LEU CA . 18223 1 224 . 1 1 51 51 LEU CB C 13 41.805 0.1 . 1 . . . A 42 LEU CB . 18223 1 225 . 1 1 51 51 LEU N N 15 122.431 0.1 . 1 . . . A 42 LEU N . 18223 1 226 . 1 1 52 52 LEU H H 1 7.862 0.01 . 1 . . . A 43 LEU H . 18223 1 227 . 1 1 52 52 LEU C C 13 179.91 0.1 . 1 . . . A 43 LEU C . 18223 1 228 . 1 1 52 52 LEU CA C 13 57.77 0.1 . 1 . . . A 43 LEU CA . 18223 1 229 . 1 1 52 52 LEU CB C 13 41.372 0.1 . 1 . . . A 43 LEU CB . 18223 1 230 . 1 1 52 52 LEU N N 15 119.483 0.1 . 1 . . . A 43 LEU N . 18223 1 231 . 1 1 53 53 PHE H H 1 8.343 0.01 . 1 . . . A 44 PHE H . 18223 1 232 . 1 1 53 53 PHE HA H 1 4.371 0.01 . 1 . . . A 44 PHE HA . 18223 1 233 . 1 1 53 53 PHE C C 13 178.53 0.1 . 1 . . . A 44 PHE C . 18223 1 234 . 1 1 53 53 PHE CA C 13 60.15 0.1 . 1 . . . A 44 PHE CA . 18223 1 235 . 1 1 53 53 PHE CB C 13 38.128 0.1 . 1 . . . A 44 PHE CB . 18223 1 236 . 1 1 53 53 PHE N N 15 117.117 0.1 . 1 . . . A 44 PHE N . 18223 1 237 . 1 1 54 54 GLY H H 1 8.15 0.01 . 1 . . . A 45 GLY H . 18223 1 238 . 1 1 54 54 GLY HA2 H 1 3.977 0.01 . 2 . . . A 45 GLY HA2 . 18223 1 239 . 1 1 54 54 GLY HA3 H 1 3.977 0.01 . 2 . . . A 45 GLY HA3 . 18223 1 240 . 1 1 54 54 GLY C C 13 176.4 0.1 . 1 . . . A 45 GLY C . 18223 1 241 . 1 1 54 54 GLY CA C 13 46.75 0.1 . 1 . . . A 45 GLY CA . 18223 1 242 . 1 1 54 54 GLY N N 15 107.605 0.1 . 1 . . . A 45 GLY N . 18223 1 243 . 1 1 55 55 SER H H 1 7.942 0.01 . 1 . . . A 46 SER H . 18223 1 244 . 1 1 55 55 SER C C 13 176.13 0.1 . 1 . . . A 46 SER C . 18223 1 245 . 1 1 55 55 SER CA C 13 61.24 0.1 . 1 . . . A 46 SER CA . 18223 1 246 . 1 1 55 55 SER CB C 13 63.294 0.1 . 1 . . . A 46 SER CB . 18223 1 247 . 1 1 55 55 SER N N 15 117.713 0.1 . 1 . . . A 46 SER N . 18223 1 248 . 1 1 56 56 LEU H H 1 7.91 0.01 . 1 . . . A 47 LEU H . 18223 1 249 . 1 1 56 56 LEU C C 13 178.51 0.1 . 1 . . . A 47 LEU C . 18223 1 250 . 1 1 56 56 LEU CA C 13 56.76 0.1 . 1 . . . A 47 LEU CA . 18223 1 251 . 1 1 56 56 LEU CB C 13 41.156 0.1 . 1 . . . A 47 LEU CB . 18223 1 252 . 1 1 56 56 LEU CG C 13 26.918 0.1 . 1 . . . A 47 LEU CG . 18223 1 253 . 1 1 56 56 LEU N N 15 121.618 0.1 . 1 . . . A 47 LEU N . 18223 1 254 . 1 1 57 57 ALA H H 1 7.878 0.01 . 1 . . . A 48 ALA H . 18223 1 255 . 1 1 57 57 ALA HB1 H 1 1.41 0.01 . 1 . . . A 48 ALA HB1 . 18223 1 256 . 1 1 57 57 ALA HB2 H 1 1.41 0.01 . 1 . . . A 48 ALA HB2 . 18223 1 257 . 1 1 57 57 ALA HB3 H 1 1.41 0.01 . 1 . . . A 48 ALA HB3 . 18223 1 258 . 1 1 57 57 ALA C C 13 180.04 0.1 . 1 . . . A 48 ALA C . 18223 1 259 . 1 1 57 57 ALA CA C 13 54.55 0.1 . 1 . . . A 48 ALA CA . 18223 1 260 . 1 1 57 57 ALA CB C 13 18.081 0.1 . 1 . . . A 48 ALA CB . 18223 1 261 . 1 1 57 57 ALA N N 15 121.557 0.1 . 1 . . . A 48 ALA N . 18223 1 262 . 1 1 58 58 GLY H H 1 8.085 0.01 . 1 . . . A 49 GLY H . 18223 1 263 . 1 1 58 58 GLY HA2 H 1 3.79 0.01 . 2 . . . A 49 GLY HA2 . 18223 1 264 . 1 1 58 58 GLY HA3 H 1 3.79 0.01 . 2 . . . A 49 GLY HA3 . 18223 1 265 . 1 1 58 58 GLY C C 13 175.74 0.1 . 1 . . . A 49 GLY C . 18223 1 266 . 1 1 58 58 GLY CA C 13 46.28 0.1 . 1 . . . A 49 GLY CA . 18223 1 267 . 1 1 58 58 GLY N N 15 106.435 0.1 . 1 . . . A 49 GLY N . 18223 1 268 . 1 1 59 59 LEU H H 1 7.77 0.01 . 1 . . . A 50 LEU H . 18223 1 269 . 1 1 59 59 LEU C C 13 178.39 0.1 . 1 . . . A 50 LEU C . 18223 1 270 . 1 1 59 59 LEU CA C 13 56.43 0.1 . 1 . . . A 50 LEU CA . 18223 1 271 . 1 1 59 59 LEU CB C 13 41.661 0.1 . 1 . . . A 50 LEU CB . 18223 1 272 . 1 1 59 59 LEU CG C 13 27.11 0.1 . 1 . . . A 50 LEU CG . 18223 1 273 . 1 1 59 59 LEU N N 15 121.23 0.1 . 1 . . . A 50 LEU N . 18223 1 274 . 1 1 60 60 GLY H H 1 8.09 0.01 . 1 . . . A 51 GLY H . 18223 1 275 . 1 1 60 60 GLY C C 13 174.82 0.1 . 1 . . . A 51 GLY C . 18223 1 276 . 1 1 60 60 GLY CA C 13 46.29 0.1 . 1 . . . A 51 GLY CA . 18223 1 277 . 1 1 60 60 GLY N N 15 106.525 0.1 . 1 . . . A 51 GLY N . 18223 1 278 . 1 1 61 61 ALA H H 1 7.819 0.01 . 1 . . . A 52 ALA H . 18223 1 279 . 1 1 61 61 ALA HA H 1 4.102 0.01 . 1 . . . A 52 ALA HA . 18223 1 280 . 1 1 61 61 ALA HB1 H 1 1.41 0.01 . 1 . . . A 52 ALA HB1 . 18223 1 281 . 1 1 61 61 ALA HB2 H 1 1.41 0.01 . 1 . . . A 52 ALA HB2 . 18223 1 282 . 1 1 61 61 ALA HB3 H 1 1.41 0.01 . 1 . . . A 52 ALA HB3 . 18223 1 283 . 1 1 61 61 ALA C C 13 178.32 0.1 . 1 . . . A 52 ALA C . 18223 1 284 . 1 1 61 61 ALA CA C 13 53.42 0.1 . 1 . . . A 52 ALA CA . 18223 1 285 . 1 1 61 61 ALA CB C 13 18.442 0.1 . 1 . . . A 52 ALA CB . 18223 1 286 . 1 1 61 61 ALA N N 15 122.773 0.1 . 1 . . . A 52 ALA N . 18223 1 287 . 1 1 62 62 TYR H H 1 7.794 0.01 . 1 . . . A 53 TYR H . 18223 1 288 . 1 1 62 62 TYR C C 13 176.39 0.1 . 1 . . . A 53 TYR C . 18223 1 289 . 1 1 62 62 TYR CA C 13 59 0.1 . 1 . . . A 53 TYR CA . 18223 1 290 . 1 1 62 62 TYR CB C 13 38.344 0.1 . 1 . . . A 53 TYR CB . 18223 1 291 . 1 1 62 62 TYR N N 15 118.481 0.1 . 1 . . . A 53 TYR N . 18223 1 292 . 1 1 63 63 GLN H H 1 8.033 0.01 . 1 . . . A 54 GLN H . 18223 1 293 . 1 1 63 63 GLN CA C 13 56.56 0.1 . 1 . . . A 54 GLN CA . 18223 1 294 . 1 1 63 63 GLN CB C 13 28.648 0.1 . 1 . . . A 54 GLN CB . 18223 1 295 . 1 1 63 63 GLN CG C 13 34.039 0.1 . 1 . . . A 54 GLN CG . 18223 1 296 . 1 1 63 63 GLN N N 15 120.77 0.1 . 1 . . . A 54 GLN N . 18223 1 297 . 1 1 64 64 LEU H H 1 8.018 0.01 . 1 . . . A 55 LEU H . 18223 1 298 . 1 1 64 64 LEU HA H 1 4.17 0.01 . 1 . . . A 55 LEU HA . 18223 1 299 . 1 1 64 64 LEU C C 13 177.79 0.1 . 1 . . . A 55 LEU C . 18223 1 300 . 1 1 64 64 LEU CA C 13 56.01 0.1 . 1 . . . A 55 LEU CA . 18223 1 301 . 1 1 64 64 LEU CB C 13 41.805 0.1 . 1 . . . A 55 LEU CB . 18223 1 302 . 1 1 64 64 LEU CG C 13 27.367 0.1 . 1 . . . A 55 LEU CG . 18223 1 303 . 1 1 64 64 LEU N N 15 121.847 0.1 . 1 . . . A 55 LEU N . 18223 1 304 . 1 1 65 65 SER H H 1 7.892 0.01 . 1 . . . A 56 SER H . 18223 1 305 . 1 1 65 65 SER C C 13 174.71 0.1 . 1 . . . A 56 SER C . 18223 1 306 . 1 1 65 65 SER CA C 13 59.05 0.1 . 1 . . . A 56 SER CA . 18223 1 307 . 1 1 65 65 SER CB C 13 63.554 0.1 . 1 . . . A 56 SER CB . 18223 1 308 . 1 1 65 65 SER N N 15 113.937 0.1 . 1 . . . A 56 SER N . 18223 1 309 . 1 1 66 66 GLN H H 1 7.625 0.01 . 1 . . . A 57 GLN H . 18223 1 310 . 1 1 66 66 GLN HA H 1 4.243 0.01 . 1 . . . A 57 GLN HA . 18223 1 311 . 1 1 66 66 GLN C C 13 175.76 0.1 . 1 . . . A 57 GLN C . 18223 1 312 . 1 1 66 66 GLN CA C 13 55.65 0.1 . 1 . . . A 57 GLN CA . 18223 1 313 . 1 1 66 66 GLN CB C 13 29.548 0.1 . 1 . . . A 57 GLN CB . 18223 1 314 . 1 1 66 66 GLN CG C 13 33.718 0.1 . 1 . . . A 57 GLN CG . 18223 1 315 . 1 1 66 66 GLN N N 15 120.154 0.1 . 1 . . . A 57 GLN N . 18223 1 316 . 1 1 67 67 ASP H H 1 8 0.01 . 1 . . . A 58 ASP H . 18223 1 317 . 1 1 67 67 ASP CA C 13 52 0.1 . 1 . . . A 58 ASP CA . 18223 1 318 . 1 1 67 67 ASP N N 15 120.09 0.1 . 1 . . . A 58 ASP N . 18223 1 319 . 1 1 68 68 PRO C C 13 177.89 0.1 . 1 . . . A 59 PRO C . 18223 1 320 . 1 1 69 69 ARG H H 1 8.402 0.01 . 1 . . . A 60 ARG H . 18223 1 321 . 1 1 69 69 ARG C C 13 178.33 0.1 . 1 . . . A 60 ARG C . 18223 1 322 . 1 1 69 69 ARG CA C 13 58.895 0.1 . 1 . . . A 60 ARG CA . 18223 1 323 . 1 1 69 69 ARG CB C 13 29.202 0.1 . 1 . . . A 60 ARG CB . 18223 1 324 . 1 1 69 69 ARG CG C 13 27.367 0.1 . 1 . . . A 60 ARG CG . 18223 1 325 . 1 1 69 69 ARG CD C 13 43.212 0.1 . 1 . . . A 60 ARG CD . 18223 1 326 . 1 1 69 69 ARG N N 15 117.806 0.1 . 1 . . . A 60 ARG N . 18223 1 327 . 1 1 70 70 ASN H H 1 7.93 0.01 . 1 . . . A 61 ASN H . 18223 1 328 . 1 1 70 70 ASN CA C 13 55.3 0.1 . 1 . . . A 61 ASN CA . 18223 1 329 . 1 1 70 70 ASN CB C 13 38.067 0.1 . 1 . . . A 61 ASN CB . 18223 1 330 . 1 1 70 70 ASN N N 15 116.92 0.1 . 1 . . . A 61 ASN N . 18223 1 331 . 1 1 71 71 VAL H H 1 7.783 0.01 . 1 . . . A 62 VAL H . 18223 1 332 . 1 1 71 71 VAL CA C 13 65.927 0.1 . 1 . . . A 62 VAL CA . 18223 1 333 . 1 1 71 71 VAL CB C 13 30.994 0.1 . 1 . . . A 62 VAL CB . 18223 1 334 . 1 1 71 71 VAL N N 15 120.795 0.1 . 1 . . . A 62 VAL N . 18223 1 335 . 1 1 72 72 TRP H H 1 7.76 0.01 . 1 . . . A 63 TRP H . 18223 1 336 . 1 1 72 72 TRP HA H 1 4.417 0.01 . 1 . . . A 63 TRP HA . 18223 1 337 . 1 1 72 72 TRP C C 13 177.85 0.1 . 1 . . . A 63 TRP C . 18223 1 338 . 1 1 72 72 TRP CA C 13 60.13 0.1 . 1 . . . A 63 TRP CA . 18223 1 339 . 1 1 72 72 TRP CB C 13 29.313 0.1 . 1 . . . A 63 TRP CB . 18223 1 340 . 1 1 72 72 TRP N N 15 120.55 0.1 . 1 . . . A 63 TRP N . 18223 1 341 . 1 1 73 73 VAL H H 1 7.905 0.01 . 1 . . . A 64 VAL H . 18223 1 342 . 1 1 73 73 VAL C C 13 179.27 0.1 . 1 . . . A 64 VAL C . 18223 1 343 . 1 1 73 73 VAL CA C 13 66.53 0.1 . 1 . . . A 64 VAL CA . 18223 1 344 . 1 1 73 73 VAL CB C 13 31.308 0.1 . 1 . . . A 64 VAL CB . 18223 1 345 . 1 1 73 73 VAL N N 15 117.896 0.1 . 1 . . . A 64 VAL N . 18223 1 346 . 1 1 74 74 PHE H H 1 7.857 0.01 . 1 . . . A 65 PHE H . 18223 1 347 . 1 1 74 74 PHE HA H 1 4.225 0.01 . 1 . . . A 65 PHE HA . 18223 1 348 . 1 1 74 74 PHE C C 13 177.76 0.1 . 1 . . . A 65 PHE C . 18223 1 349 . 1 1 74 74 PHE CA C 13 61.29 0.1 . 1 . . . A 65 PHE CA . 18223 1 350 . 1 1 74 74 PHE CB C 13 38.56 0.1 . 1 . . . A 65 PHE CB . 18223 1 351 . 1 1 74 74 PHE N N 15 122.086 0.1 . 1 . . . A 65 PHE N . 18223 1 352 . 1 1 75 75 LEU H H 1 8.326 0.01 . 1 . . . A 66 LEU H . 18223 1 353 . 1 1 75 75 LEU C C 13 179.06 0.1 . 1 . . . A 66 LEU C . 18223 1 354 . 1 1 75 75 LEU CA C 13 57.8 0.1 . 1 . . . A 66 LEU CA . 18223 1 355 . 1 1 75 75 LEU CB C 13 41.3 0.1 . 1 . . . A 66 LEU CB . 18223 1 356 . 1 1 75 75 LEU N N 15 121.304 0.1 . 1 . . . A 66 LEU N . 18223 1 357 . 1 1 76 76 ALA H H 1 8.283 0.01 . 1 . . . A 67 ALA H . 18223 1 358 . 1 1 76 76 ALA HA H 1 4.396 0.01 . 1 . . . A 67 ALA HA . 18223 1 359 . 1 1 76 76 ALA C C 13 180.18 0.1 . 1 . . . A 67 ALA C . 18223 1 360 . 1 1 76 76 ALA CA C 13 54.59 0.1 . 1 . . . A 67 ALA CA . 18223 1 361 . 1 1 76 76 ALA N N 15 120.42 0.1 . 1 . . . A 67 ALA N . 18223 1 362 . 1 1 77 77 THR H H 1 7.951 0.01 . 1 . . . A 68 THR H . 18223 1 363 . 1 1 77 77 THR C C 13 175.83 0.1 . 1 . . . A 68 THR C . 18223 1 364 . 1 1 77 77 THR CA C 13 64.159 0.1 . 1 . . . A 68 THR CA . 18223 1 365 . 1 1 77 77 THR CB C 13 69.711 0.1 . 1 . . . A 68 THR CB . 18223 1 366 . 1 1 77 77 THR CG2 C 13 21.401 0.1 . 1 . . . A 68 THR CG2 . 18223 1 367 . 1 1 77 77 THR N N 15 111.152 0.1 . 1 . . . A 68 THR N . 18223 1 368 . 1 1 78 78 SER H H 1 7.839 0.01 . 1 . . . A 69 SER H . 18223 1 369 . 1 1 78 78 SER C C 13 176 0.1 . 1 . . . A 69 SER C . 18223 1 370 . 1 1 78 78 SER CA C 13 60.73 0.1 . 1 . . . A 69 SER CA . 18223 1 371 . 1 1 78 78 SER N N 15 117.883 0.1 . 1 . . . A 69 SER N . 18223 1 372 . 1 1 79 79 GLY H H 1 8.269 0.01 . 1 . . . A 70 GLY H . 18223 1 373 . 1 1 79 79 GLY C C 13 175.83 0.1 . 1 . . . A 70 GLY C . 18223 1 374 . 1 1 79 79 GLY CA C 13 46.71 0.1 . 1 . . . A 70 GLY CA . 18223 1 375 . 1 1 79 79 GLY N N 15 111.078 0.1 . 1 . . . A 70 GLY N . 18223 1 376 . 1 1 80 80 THR H H 1 7.823 0.01 . 1 . . . A 71 THR H . 18223 1 377 . 1 1 80 80 THR C C 13 176.11 0.1 . 1 . . . A 71 THR C . 18223 1 378 . 1 1 80 80 THR CA C 13 66.178 0.1 . 1 . . . A 71 THR CA . 18223 1 379 . 1 1 80 80 THR CB C 13 68.63 0.1 . 1 . . . A 71 THR CB . 18223 1 380 . 1 1 80 80 THR N N 15 117.727 0.1 . 1 . . . A 71 THR N . 18223 1 381 . 1 1 81 81 LEU H H 1 7.846 0.01 . 1 . . . A 72 LEU H . 18223 1 382 . 1 1 81 81 LEU C C 13 178.62 0.1 . 1 . . . A 72 LEU C . 18223 1 383 . 1 1 81 81 LEU CA C 13 57.69 0.1 . 1 . . . A 72 LEU CA . 18223 1 384 . 1 1 81 81 LEU N N 15 121.422 0.1 . 1 . . . A 72 LEU N . 18223 1 385 . 1 1 82 82 ALA H H 1 8.05 0.01 . 1 . . . A 73 ALA H . 18223 1 386 . 1 1 82 82 ALA C C 13 180.44 0.1 . 1 . . . A 73 ALA C . 18223 1 387 . 1 1 82 82 ALA CA C 13 55.18 0.1 . 1 . . . A 73 ALA CA . 18223 1 388 . 1 1 82 82 ALA CB C 13 17.865 0.1 . 1 . . . A 73 ALA CB . 18223 1 389 . 1 1 82 82 ALA N N 15 121.16 0.1 . 1 . . . A 73 ALA N . 18223 1 390 . 1 1 83 83 GLY H H 1 8.132 0.01 . 1 . . . A 74 GLY H . 18223 1 391 . 1 1 83 83 GLY CA C 13 47.01 0.1 . 1 . . . A 74 GLY CA . 18223 1 392 . 1 1 83 83 GLY N N 15 106.017 0.1 . 1 . . . A 74 GLY N . 18223 1 393 . 1 1 84 84 ILE H H 1 7.93 0.01 . 1 . . . A 75 ILE H . 18223 1 394 . 1 1 84 84 ILE C C 13 178.53 0.1 . 1 . . . A 75 ILE C . 18223 1 395 . 1 1 84 84 ILE CA C 13 64.73 0.1 . 1 . . . A 75 ILE CA . 18223 1 396 . 1 1 84 84 ILE CB C 13 37.767 0.1 . 1 . . . A 75 ILE CB . 18223 1 397 . 1 1 84 84 ILE N N 15 122.03 0.1 . 1 . . . A 75 ILE N . 18223 1 398 . 1 1 85 85 MET H H 1 8.14 0.01 . 1 . . . A 76 MET H . 18223 1 399 . 1 1 85 85 MET CA C 13 57.81 0.1 . 1 . . . A 76 MET CA . 18223 1 400 . 1 1 85 85 MET N N 15 117.92 0.1 . 1 . . . A 76 MET N . 18223 1 401 . 1 1 86 86 GLY H H 1 7.92 0.01 . 1 . . . A 77 GLY H . 18223 1 402 . 1 1 86 86 GLY CA C 13 45.771 0.1 . 1 . . . A 77 GLY CA . 18223 1 403 . 1 1 86 86 GLY N N 15 109.118 0.1 . 1 . . . A 77 GLY N . 18223 1 404 . 1 1 87 87 MET H H 1 7.95 0.01 . 1 . . . A 78 MET H . 18223 1 405 . 1 1 87 87 MET CA C 13 55.81 0.1 . 1 . . . A 78 MET CA . 18223 1 406 . 1 1 87 87 MET N N 15 119.22 0.1 . 1 . . . A 78 MET N . 18223 1 407 . 1 1 88 88 ARG H H 1 8 0.01 . 1 . . . A 79 ARG H . 18223 1 408 . 1 1 88 88 ARG CA C 13 52 0.1 . 1 . . . A 79 ARG CA . 18223 1 409 . 1 1 88 88 ARG N N 15 120.09 0.1 . 1 . . . A 79 ARG N . 18223 1 410 . 1 1 90 90 TYR C C 13 176.31 0.1 . 1 . . . A 81 TYR C . 18223 1 411 . 1 1 91 91 HIS H H 1 8.13 0.01 . 1 . . . A 82 HIS H . 18223 1 412 . 1 1 91 91 HIS C C 13 174.94 0.1 . 1 . . . A 82 HIS C . 18223 1 413 . 1 1 91 91 HIS CA C 13 55.85 0.1 . 1 . . . A 82 HIS CA . 18223 1 414 . 1 1 91 91 HIS N N 15 118.27 0.1 . 1 . . . A 82 HIS N . 18223 1 415 . 1 1 92 92 SER H H 1 8.007 0.01 . 1 . . . A 83 SER H . 18223 1 416 . 1 1 92 92 SER C C 13 175.47 0.1 . 1 . . . A 83 SER C . 18223 1 417 . 1 1 92 92 SER CA C 13 59.43 0.1 . 1 . . . A 83 SER CA . 18223 1 418 . 1 1 92 92 SER CB C 13 63.87 0.1 . 1 . . . A 83 SER CB . 18223 1 419 . 1 1 92 92 SER N N 15 115.818 0.1 . 1 . . . A 83 SER N . 18223 1 420 . 1 1 93 93 GLY H H 1 8.099 0.01 . 1 . . . A 84 GLY H . 18223 1 421 . 1 1 93 93 GLY C C 13 174.74 0.1 . 1 . . . A 84 GLY C . 18223 1 422 . 1 1 93 93 GLY CA C 13 45.93 0.1 . 1 . . . A 84 GLY CA . 18223 1 423 . 1 1 93 93 GLY N N 15 110.518 0.1 . 1 . . . A 84 GLY N . 18223 1 424 . 1 1 94 94 LYS H H 1 7.81 0.01 . 1 . . . A 85 LYS H . 18223 1 425 . 1 1 94 94 LYS CA C 13 56.443 0.1 . 1 . . . A 85 LYS CA . 18223 1 426 . 1 1 94 94 LYS CB C 13 32.359 0.1 . 1 . . . A 85 LYS CB . 18223 1 427 . 1 1 94 94 LYS N N 15 120.088 0.1 . 1 . . . A 85 LYS N . 18223 1 428 . 1 1 95 95 PHE H H 1 7.911 0.01 . 1 . . . A 86 PHE H . 18223 1 429 . 1 1 95 95 PHE CA C 13 57.81 0.1 . 1 . . . A 86 PHE CA . 18223 1 430 . 1 1 95 95 PHE CB C 13 39.281 0.1 . 1 . . . A 86 PHE CB . 18223 1 431 . 1 1 95 95 PHE N N 15 118.766 0.1 . 1 . . . A 86 PHE N . 18223 1 432 . 1 1 96 96 MET H H 1 7.67 0.01 . 1 . . . A 87 MET H . 18223 1 433 . 1 1 96 96 MET CA C 13 53.15 0.1 . 1 . . . A 87 MET CA . 18223 1 434 . 1 1 96 96 MET N N 15 120.6 0.1 . 1 . . . A 87 MET N . 18223 1 435 . 1 1 97 97 PRO C C 13 176.82 0.1 . 1 . . . A 88 PRO C . 18223 1 436 . 1 1 98 98 ALA H H 1 8.302 0.01 . 1 . . . A 89 ALA H . 18223 1 437 . 1 1 98 98 ALA C C 13 179.48 0.1 . 1 . . . A 89 ALA C . 18223 1 438 . 1 1 98 98 ALA CA C 13 53.39 0.1 . 1 . . . A 89 ALA CA . 18223 1 439 . 1 1 98 98 ALA CB C 13 18.802 0.1 . 1 . . . A 89 ALA CB . 18223 1 440 . 1 1 98 98 ALA N N 15 124.3 0.1 . 1 . . . A 89 ALA N . 18223 1 441 . 1 1 99 99 GLY H H 1 8.341 0.01 . 1 . . . A 90 GLY H . 18223 1 442 . 1 1 99 99 GLY C C 13 174.92 0.1 . 1 . . . A 90 GLY C . 18223 1 443 . 1 1 99 99 GLY CA C 13 45.88 0.1 . 1 . . . A 90 GLY CA . 18223 1 444 . 1 1 99 99 GLY N N 15 107.011 0.1 . 1 . . . A 90 GLY N . 18223 1 445 . 1 1 100 100 LEU H H 1 7.732 0.01 . 1 . . . A 91 LEU H . 18223 1 446 . 1 1 100 100 LEU C C 13 177.25 0.1 . 1 . . . A 91 LEU C . 18223 1 447 . 1 1 100 100 LEU CA C 13 56.1 0.1 . 1 . . . A 91 LEU CA . 18223 1 448 . 1 1 100 100 LEU CB C 13 42.094 0.1 . 1 . . . A 91 LEU CB . 18223 1 449 . 1 1 100 100 LEU N N 15 120.873 0.1 . 1 . . . A 91 LEU N . 18223 1 450 . 1 1 101 101 ILE H H 1 7.668 0.01 . 1 . . . A 92 ILE H . 18223 1 451 . 1 1 101 101 ILE C C 13 177.13 0.1 . 1 . . . A 92 ILE C . 18223 1 452 . 1 1 101 101 ILE CA C 13 60.914 0.1 . 1 . . . A 92 ILE CA . 18223 1 453 . 1 1 101 101 ILE CB C 13 38.128 0.1 . 1 . . . A 92 ILE CB . 18223 1 454 . 1 1 101 101 ILE N N 15 118.245 0.1 . 1 . . . A 92 ILE N . 18223 1 455 . 1 1 102 102 ALA H H 1 8.11 0.01 . 1 . . . A 93 ALA H . 18223 1 456 . 1 1 102 102 ALA C C 13 179.37 0.1 . 1 . . . A 93 ALA C . 18223 1 457 . 1 1 102 102 ALA CA C 13 52.838 0.1 . 1 . . . A 93 ALA CA . 18223 1 458 . 1 1 102 102 ALA CB C 13 19.019 0.1 . 1 . . . A 93 ALA CB . 18223 1 459 . 1 1 102 102 ALA N N 15 127.523 0.1 . 1 . . . A 93 ALA N . 18223 1 460 . 1 1 103 103 GLY H H 1 8.18 0.01 . 1 . . . A 94 GLY H . 18223 1 461 . 1 1 103 103 GLY C C 13 175.29 0.1 . 1 . . . A 94 GLY C . 18223 1 462 . 1 1 103 103 GLY CA C 13 45.42 0.1 . 1 . . . A 94 GLY CA . 18223 1 463 . 1 1 103 103 GLY N N 15 109.013 0.1 . 1 . . . A 94 GLY N . 18223 1 464 . 1 1 104 104 ALA H H 1 8.23 0.01 . 1 . . . A 95 ALA H . 18223 1 465 . 1 1 104 104 ALA HB1 H 1 1.459 0.01 . 1 . . . A 95 ALA HB1 . 18223 1 466 . 1 1 104 104 ALA HB2 H 1 1.459 0.01 . 1 . . . A 95 ALA HB2 . 18223 1 467 . 1 1 104 104 ALA HB3 H 1 1.459 0.01 . 1 . . . A 95 ALA HB3 . 18223 1 468 . 1 1 104 104 ALA C C 13 180.04 0.1 . 1 . . . A 95 ALA C . 18223 1 469 . 1 1 104 104 ALA N N 15 123.13 0.1 . 1 . . . A 95 ALA N . 18223 1 470 . 1 1 105 105 SER H H 1 7.915 0.01 . 1 . . . A 96 SER H . 18223 1 471 . 1 1 105 105 SER C C 13 176.14 0.1 . 1 . . . A 96 SER C . 18223 1 472 . 1 1 105 105 SER N N 15 114.606 0.1 . 1 . . . A 96 SER N . 18223 1 473 . 1 1 106 106 LEU H H 1 8.066 0.01 . 1 . . . A 97 LEU H . 18223 1 474 . 1 1 106 106 LEU C C 13 179.14 0.1 . 1 . . . A 97 LEU C . 18223 1 475 . 1 1 106 106 LEU N N 15 122.651 0.1 . 1 . . . A 97 LEU N . 18223 1 476 . 1 1 108 108 MET H H 1 7.682 0.01 . 1 . . . A 99 MET H . 18223 1 477 . 1 1 108 108 MET C C 13 178.83 0.1 . 1 . . . A 99 MET C . 18223 1 478 . 1 1 108 108 MET CA C 13 58.73 0.1 . 1 . . . A 99 MET CA . 18223 1 479 . 1 1 108 108 MET N N 15 118.381 0.1 . 1 . . . A 99 MET N . 18223 1 480 . 1 1 109 109 VAL H H 1 7.821 0.01 . 1 . . . A 100 VAL H . 18223 1 481 . 1 1 109 109 VAL C C 13 177.93 0.1 . 1 . . . A 100 VAL C . 18223 1 482 . 1 1 109 109 VAL CA C 13 66.23 0.1 . 1 . . . A 100 VAL CA . 18223 1 483 . 1 1 109 109 VAL N N 15 118.713 0.1 . 1 . . . A 100 VAL N . 18223 1 484 . 1 1 110 110 ALA H H 1 8.11 0.01 . 1 . . . A 101 ALA H . 18223 1 485 . 1 1 110 110 ALA C C 13 180.47 0.1 . 1 . . . A 101 ALA C . 18223 1 486 . 1 1 110 110 ALA CA C 13 55.34 0.1 . 1 . . . A 101 ALA CA . 18223 1 487 . 1 1 110 110 ALA N N 15 122.16 0.1 . 1 . . . A 101 ALA N . 18223 1 488 . 1 1 111 111 LYS H H 1 7.87 0.01 . 1 . . . A 102 LYS H . 18223 1 489 . 1 1 111 111 LYS C C 13 177.49 0.1 . 1 . . . A 102 LYS C . 18223 1 490 . 1 1 111 111 LYS CA C 13 57.49 0.1 . 1 . . . A 102 LYS CA . 18223 1 491 . 1 1 111 111 LYS N N 15 120.26 0.1 . 1 . . . A 102 LYS N . 18223 1 492 . 1 1 112 112 VAL H H 1 7.99 0.01 . 1 . . . A 103 VAL H . 18223 1 493 . 1 1 112 112 VAL C C 13 176.24 0.1 . 1 . . . A 103 VAL C . 18223 1 494 . 1 1 112 112 VAL CA C 13 65.72 0.1 . 1 . . . A 103 VAL CA . 18223 1 495 . 1 1 112 112 VAL N N 15 120.41 0.1 . 1 . . . A 103 VAL N . 18223 1 496 . 1 1 113 113 GLY H H 1 8.477 0.01 . 1 . . . A 104 GLY H . 18223 1 497 . 1 1 113 113 GLY C C 13 175.15 0.1 . 1 . . . A 104 GLY C . 18223 1 498 . 1 1 113 113 GLY CA C 13 47.65 0.1 . 1 . . . A 104 GLY CA . 18223 1 499 . 1 1 113 113 GLY N N 15 108.926 0.1 . 1 . . . A 104 GLY N . 18223 1 500 . 1 1 114 114 VAL H H 1 8.31 0.01 . 1 . . . A 105 VAL H . 18223 1 501 . 1 1 114 114 VAL C C 13 178.39 0.1 . 1 . . . A 105 VAL C . 18223 1 502 . 1 1 114 114 VAL CA C 13 66.14 0.1 . 1 . . . A 105 VAL CA . 18223 1 503 . 1 1 114 114 VAL N N 15 119.35 0.1 . 1 . . . A 105 VAL N . 18223 1 504 . 1 1 115 115 SER H H 1 7.815 0.01 . 1 . . . A 106 SER H . 18223 1 505 . 1 1 115 115 SER C C 13 177.25 0.1 . 1 . . . A 106 SER C . 18223 1 506 . 1 1 115 115 SER CA C 13 61.13 0.1 . 1 . . . A 106 SER CA . 18223 1 507 . 1 1 115 115 SER N N 15 115.964 0.1 . 1 . . . A 106 SER N . 18223 1 508 . 1 1 116 116 MET H H 1 7.82 0.01 . 1 . . . A 107 MET H . 18223 1 509 . 1 1 116 116 MET C C 13 177.19 0.1 . 1 . . . A 107 MET C . 18223 1 510 . 1 1 116 116 MET CA C 13 57.45 0.1 . 1 . . . A 107 MET CA . 18223 1 511 . 1 1 116 116 MET N N 15 120.19 0.1 . 1 . . . A 107 MET N . 18223 1 512 . 1 1 117 117 PHE H H 1 7.735 0.01 . 1 . . . A 108 PHE H . 18223 1 513 . 1 1 117 117 PHE C C 13 175.74 0.1 . 1 . . . A 108 PHE C . 18223 1 514 . 1 1 117 117 PHE CA C 13 58.87 0.1 . 1 . . . A 108 PHE CA . 18223 1 515 . 1 1 117 117 PHE N N 15 117.325 0.1 . 1 . . . A 108 PHE N . 18223 1 516 . 1 1 118 118 ASN H H 1 7.907 0.01 . 1 . . . A 109 ASN H . 18223 1 517 . 1 1 118 118 ASN C C 13 174.83 0.1 . 1 . . . A 109 ASN C . 18223 1 518 . 1 1 118 118 ASN CA C 13 53.06 0.1 . 1 . . . A 109 ASN CA . 18223 1 519 . 1 1 118 118 ASN CB C 13 39.065 0.1 . 1 . . . A 109 ASN CB . 18223 1 520 . 1 1 118 118 ASN N N 15 118.878 0.1 . 1 . . . A 109 ASN N . 18223 1 521 . 1 1 119 119 ARG H H 1 7.894 0.01 . 1 . . . A 110 ARG H . 18223 1 522 . 1 1 119 119 ARG CA C 13 54.15 0.1 . 1 . . . A 110 ARG CA . 18223 1 523 . 1 1 119 119 ARG N N 15 122.87 0.1 . 1 . . . A 110 ARG N . 18223 1 524 . 1 1 120 120 PRO C C 13 176.59 0.1 . 1 . . . A 111 PRO C . 18223 1 525 . 1 1 121 121 HIS H H 1 8.065 0.01 . 1 . . . A 112 HIS H . 18223 1 526 . 1 1 121 121 HIS CA C 13 56.86 0.1 . 1 . . . A 112 HIS CA . 18223 1 527 . 1 1 121 121 HIS N N 15 124.418 0.1 . 1 . . . A 112 HIS N . 18223 1 stop_ save_