data_16949 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16949 _Entry.Title ; PDZ3 of ZO-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-24 _Entry.Accession_date 2010-05-24 _Entry.Last_release_date 2012-08-02 _Entry.Original_release_date 2012-08-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Xingsheng Wang . . . 16949 2 Brian Tash . . . 16949 3 John Flanagan . M. . 16949 4 Fang Tian . . . 16949 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16949 RDCs 2 16949 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 16949 '15N chemical shifts' 98 16949 '1H chemical shifts' 98 16949 'residual dipolar couplings' 170 16949 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 . . 2012-08-02 2010-05-24 original author . 16949 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16949 _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 'Protein Backbone Resonance Assignment Assisted with Predicted Local Structures' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Xingsheng Wang . . . 16949 1 2 Brian Tash . . . 16949 1 3 John 'M. Flanagan' . . . 16949 1 4 Fang Tian . . . 16949 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'backbone resonance assignment' 16949 1 'predicted structures' 16949 1 'residual dipolar couplings' 16949 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16949 _Assembly.ID 1 _Assembly.Name 'PDZ3 of ZO-1' _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 PDZ3_of_ZO-1 1 $PDZ3_of_ZO-1 A . yes native no no . . . 16949 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ3_of_ZO-1 _Entity.Sf_category entity _Entity.Sf_framecode PDZ3_of_ZO-1 _Entity.Entry_ID 16949 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDZ3_of_ZO-1 _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 ; GHMPNSTHEDGILRPSMKLV KFRKGDSVGLRLAGGNDVGI FVAGVLEDSPAAKEGLEEGD QILRVNNVDFTNIIREEAVL FLLDLPKGEEVTILAQKKKD VYRRIVESDVGDS ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 3SHU . "Crystal Structure Of Zo-1 Pdz3" . . . . . 81.42 95 100.00 100.00 3.33e-55 . . . . 16949 1 2 no PDB 3SHW . "Crystal Structure Of Zo-1 Pdz3-Sh3-Guk Supramodule Complex With Connexin-45 Peptide" . . . . . 86.73 468 100.00 100.00 1.36e-56 . . . . 16949 1 3 no PDB 3TSV . "Crystal Structure Of The Third Pdz Domain Of The Human Zo-1 Maguk Protein" . . . . . 88.50 124 100.00 100.00 7.65e-62 . . . . 16949 1 4 no PDB 3TSW . "Crystal Structure Of The Pdz3-Sh3-Guk Core Module Of Human Zo-1" . . . . . 90.27 391 100.00 100.00 1.97e-60 . . . . 16949 1 5 no PDB 3TSZ . "Crystal Structure Of Pdz3-Sh3-Guk Core Module From Human Zo-1 In Complex With 12mer Peptide From Human Jam-A Cytoplasmic Tail" . . . . . 90.27 391 100.00 100.00 1.97e-60 . . . . 16949 1 6 no PDB 4Q2Q . "Zo1 Pdz3 In Complex With A Phage-derived Peptide" . . . . . 76.99 102 98.85 100.00 1.66e-51 . . . . 16949 1 7 no DBJ BAA03274 . "ZO-1 [Mus musculus domesticus]" . . . . . 100.00 1745 97.35 98.23 2.53e-63 . . . . 16949 1 8 no EMBL CAC41969 . "tight junction protein 1 [Bos taurus]" . . . . . 59.29 90 100.00 100.00 5.97e-37 . . . . 16949 1 9 no EMBL CAC41992 . "tight junction protein 1 [Ovis aries]" . . . . . 59.29 82 100.00 100.00 3.94e-37 . . . . 16949 1 10 no EMBL CAH18091 . "hypothetical protein [Homo sapiens]" . . . . . 85.84 1267 98.97 98.97 4.07e-53 . . . . 16949 1 11 no GB ADB79761 . "TJP1-like protein [Varecia variegata variegata]" . . . . . 100.00 481 98.23 99.12 2.25e-67 . . . . 16949 1 12 no GB KFO12263 . "Tight junction protein ZO-1, partial [Balearica regulorum gibbericeps]" . . . . . 100.00 1405 97.35 99.12 1.53e-64 . . . . 16949 1 13 no GB KFP69448 . "Tight junction protein ZO-1, partial [Acanthisitta chloris]" . . . . . 100.00 1583 97.35 99.12 7.79e-64 . . . . 16949 1 14 no GB KFP80555 . "Tight junction protein ZO-1, partial [Apaloderma vittatum]" . . . . . 88.50 995 100.00 100.00 6.64e-57 . . . . 16949 1 15 no GB KFW05584 . "Tight junction protein ZO-1, partial [Eurypyga helias]" . . . . . 100.00 1400 97.35 99.12 1.77e-64 . . . . 16949 1 16 no REF XP_002825269 . "PREDICTED: tight junction protein ZO-1 [Pongo abelii]" . . . . . 85.84 1267 100.00 100.00 3.94e-54 . . . . 16949 1 17 no REF XP_005196258 . "PREDICTED: tight junction protein ZO-1 isoform X2 [Bos taurus]" . . . . . 100.00 1416 98.23 99.12 3.13e-64 . . . . 16949 1 18 no REF XP_005196259 . "PREDICTED: tight junction protein ZO-1 isoform X3 [Bos taurus]" . . . . . 100.00 1409 98.23 99.12 2.97e-64 . . . . 16949 1 19 no REF XP_005196260 . "PREDICTED: tight junction protein ZO-1 isoform X4 [Bos taurus]" . . . . . 100.00 1349 98.23 99.12 2.33e-64 . . . . 16949 1 20 no REF XP_005196261 . "PREDICTED: tight junction protein ZO-1 isoform X5 [Bos taurus]" . . . . . 100.00 1329 98.23 99.12 2.61e-64 . . . . 16949 1 21 no TPG DAA17567 . "TPA: tight junction protein 1 (zona occludens 1) [Bos taurus]" . . . . . 87.61 1287 100.00 100.00 1.10e-55 . . . . 16949 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 . GLY . 16949 1 2 . HIS . 16949 1 3 . MET . 16949 1 4 . PRO . 16949 1 5 . ASN . 16949 1 6 . SER . 16949 1 7 . THR . 16949 1 8 . HIS . 16949 1 9 . GLU . 16949 1 10 . ASP . 16949 1 11 . GLY . 16949 1 12 . ILE . 16949 1 13 . LEU . 16949 1 14 . ARG . 16949 1 15 . PRO . 16949 1 16 . SER . 16949 1 17 . MET . 16949 1 18 . LYS . 16949 1 19 . LEU . 16949 1 20 . VAL . 16949 1 21 . LYS . 16949 1 22 . PHE . 16949 1 23 . ARG . 16949 1 24 . LYS . 16949 1 25 . GLY . 16949 1 26 . ASP . 16949 1 27 . SER . 16949 1 28 . VAL . 16949 1 29 . GLY . 16949 1 30 . LEU . 16949 1 31 . ARG . 16949 1 32 . LEU . 16949 1 33 . ALA . 16949 1 34 . GLY . 16949 1 35 . GLY . 16949 1 36 . ASN . 16949 1 37 . ASP . 16949 1 38 . VAL . 16949 1 39 . GLY . 16949 1 40 . ILE . 16949 1 41 . PHE . 16949 1 42 . VAL . 16949 1 43 . ALA . 16949 1 44 . GLY . 16949 1 45 . VAL . 16949 1 46 . LEU . 16949 1 47 . GLU . 16949 1 48 . ASP . 16949 1 49 . SER . 16949 1 50 . PRO . 16949 1 51 . ALA . 16949 1 52 . ALA . 16949 1 53 . LYS . 16949 1 54 . GLU . 16949 1 55 . GLY . 16949 1 56 . LEU . 16949 1 57 . GLU . 16949 1 58 . GLU . 16949 1 59 . GLY . 16949 1 60 . ASP . 16949 1 61 . GLN . 16949 1 62 . ILE . 16949 1 63 . LEU . 16949 1 64 . ARG . 16949 1 65 . VAL . 16949 1 66 . ASN . 16949 1 67 . ASN . 16949 1 68 . VAL . 16949 1 69 . ASP . 16949 1 70 . PHE . 16949 1 71 . THR . 16949 1 72 . ASN . 16949 1 73 . ILE . 16949 1 74 . ILE . 16949 1 75 . ARG . 16949 1 76 . GLU . 16949 1 77 . GLU . 16949 1 78 . ALA . 16949 1 79 . VAL . 16949 1 80 . LEU . 16949 1 81 . PHE . 16949 1 82 . LEU . 16949 1 83 . LEU . 16949 1 84 . ASP . 16949 1 85 . LEU . 16949 1 86 . PRO . 16949 1 87 . LYS . 16949 1 88 . GLY . 16949 1 89 . GLU . 16949 1 90 . GLU . 16949 1 91 . VAL . 16949 1 92 . THR . 16949 1 93 . ILE . 16949 1 94 . LEU . 16949 1 95 . ALA . 16949 1 96 . GLN . 16949 1 97 . LYS . 16949 1 98 . LYS . 16949 1 99 . LYS . 16949 1 100 . ASP . 16949 1 101 . VAL . 16949 1 102 . TYR . 16949 1 103 . ARG . 16949 1 104 . ARG . 16949 1 105 . ILE . 16949 1 106 . VAL . 16949 1 107 . GLU . 16949 1 108 . SER . 16949 1 109 . ASP . 16949 1 110 . VAL . 16949 1 111 . GLY . 16949 1 112 . ASP . 16949 1 113 . SER . 16949 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 . GLY 1 1 16949 1 . HIS 2 2 16949 1 . MET 3 3 16949 1 . PRO 4 4 16949 1 . ASN 5 5 16949 1 . SER 6 6 16949 1 . THR 7 7 16949 1 . HIS 8 8 16949 1 . GLU 9 9 16949 1 . ASP 10 10 16949 1 . GLY 11 11 16949 1 . ILE 12 12 16949 1 . LEU 13 13 16949 1 . ARG 14 14 16949 1 . PRO 15 15 16949 1 . SER 16 16 16949 1 . MET 17 17 16949 1 . LYS 18 18 16949 1 . LEU 19 19 16949 1 . VAL 20 20 16949 1 . LYS 21 21 16949 1 . PHE 22 22 16949 1 . ARG 23 23 16949 1 . LYS 24 24 16949 1 . GLY 25 25 16949 1 . ASP 26 26 16949 1 . SER 27 27 16949 1 . VAL 28 28 16949 1 . GLY 29 29 16949 1 . LEU 30 30 16949 1 . ARG 31 31 16949 1 . LEU 32 32 16949 1 . ALA 33 33 16949 1 . GLY 34 34 16949 1 . GLY 35 35 16949 1 . ASN 36 36 16949 1 . ASP 37 37 16949 1 . VAL 38 38 16949 1 . GLY 39 39 16949 1 . ILE 40 40 16949 1 . PHE 41 41 16949 1 . VAL 42 42 16949 1 . ALA 43 43 16949 1 . GLY 44 44 16949 1 . VAL 45 45 16949 1 . LEU 46 46 16949 1 . GLU 47 47 16949 1 . ASP 48 48 16949 1 . SER 49 49 16949 1 . PRO 50 50 16949 1 . ALA 51 51 16949 1 . ALA 52 52 16949 1 . LYS 53 53 16949 1 . GLU 54 54 16949 1 . GLY 55 55 16949 1 . LEU 56 56 16949 1 . GLU 57 57 16949 1 . GLU 58 58 16949 1 . GLY 59 59 16949 1 . ASP 60 60 16949 1 . GLN 61 61 16949 1 . ILE 62 62 16949 1 . LEU 63 63 16949 1 . ARG 64 64 16949 1 . VAL 65 65 16949 1 . ASN 66 66 16949 1 . ASN 67 67 16949 1 . VAL 68 68 16949 1 . ASP 69 69 16949 1 . PHE 70 70 16949 1 . THR 71 71 16949 1 . ASN 72 72 16949 1 . ILE 73 73 16949 1 . ILE 74 74 16949 1 . ARG 75 75 16949 1 . GLU 76 76 16949 1 . GLU 77 77 16949 1 . ALA 78 78 16949 1 . VAL 79 79 16949 1 . LEU 80 80 16949 1 . PHE 81 81 16949 1 . LEU 82 82 16949 1 . LEU 83 83 16949 1 . ASP 84 84 16949 1 . LEU 85 85 16949 1 . PRO 86 86 16949 1 . LYS 87 87 16949 1 . GLY 88 88 16949 1 . GLU 89 89 16949 1 . GLU 90 90 16949 1 . VAL 91 91 16949 1 . THR 92 92 16949 1 . ILE 93 93 16949 1 . LEU 94 94 16949 1 . ALA 95 95 16949 1 . GLN 96 96 16949 1 . LYS 97 97 16949 1 . LYS 98 98 16949 1 . LYS 99 99 16949 1 . ASP 100 100 16949 1 . VAL 101 101 16949 1 . TYR 102 102 16949 1 . ARG 103 103 16949 1 . ARG 104 104 16949 1 . ILE 105 105 16949 1 . VAL 106 106 16949 1 . GLU 107 107 16949 1 . SER 108 108 16949 1 . ASP 109 109 16949 1 . VAL 110 110 16949 1 . GLY 111 111 16949 1 . ASP 112 112 16949 1 . SER 113 113 16949 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 16949 _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 $PDZ3_of_ZO-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16949 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 16949 _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 $PDZ3_of_ZO-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 16949 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16949 _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 'PDZ3 of ZO-1' '[U-100% 13C; U-100% 15N]' . . 1 $PDZ3_of_ZO-1 . . 1 . . mM . . . . 16949 1 2 'PDZ3 of ZO-1' '[U-100% 15N]' . . 1 $PDZ3_of_ZO-1 . . 0.5 . . mM . . . . 16949 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16949 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16949 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 16949 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16949 1 pH 7.0 . pH 16949 1 pressure 1 . atm 16949 1 temperature 298 . K 16949 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16949 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16949 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16949 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 16949 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16949 _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 Avance . 600 . . . 16949 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 16949 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16949 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16949 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16949 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16949 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16949 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 16949 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16949 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16949 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16949 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 16949 _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' . . . 16949 1 2 '3D HNCACB' . . . 16949 1 3 '3D CBCA(CO)NH' . . . 16949 1 4 '3D 1H-15N NOESY' . . . 16949 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 4 4 PRO CA C 13 63.364 . . 1 . . . . 4 P CA . 16949 1 2 . 1 1 4 4 PRO CB C 13 32.410 . . 1 . . . . 4 P CB . 16949 1 3 . 1 1 5 5 ASN H H 1 8.601 . . 1 . . . . 5 N HN . 16949 1 4 . 1 1 5 5 ASN CA C 13 53.727 . . 1 . . . . 5 N CA . 16949 1 5 . 1 1 5 5 ASN CB C 13 39.113 . . 1 . . . . 5 N CB . 16949 1 6 . 1 1 5 5 ASN N N 15 118.62 . . 1 . . . . 5 N N . 16949 1 7 . 1 1 6 6 SER H H 1 8.263 . . 1 . . . . 6 S HN . 16949 1 8 . 1 1 6 6 SER CA C 13 58.783 . . 1 . . . . 6 S CA . 16949 1 9 . 1 1 6 6 SER CB C 13 64.284 . . 1 . . . . 6 S CB . 16949 1 10 . 1 1 6 6 SER N N 15 115.69 . . 1 . . . . 6 S N . 16949 1 11 . 1 1 7 7 THR H H 1 8.241 . . 1 . . . . 7 T HN . 16949 1 12 . 1 1 7 7 THR CA C 13 62.416 . . 1 . . . . 7 T CA . 16949 1 13 . 1 1 7 7 THR CB C 13 70.096 . . 1 . . . . 7 T CB . 16949 1 14 . 1 1 7 7 THR N N 15 115.17 . . 1 . . . . 7 T N . 16949 1 15 . 1 1 8 8 HIS H H 1 8.308 . . 1 . . . . 8 H HN . 16949 1 16 . 1 1 8 8 HIS CA C 13 56.714 . . 1 . . . . 8 H CA . 16949 1 17 . 1 1 8 8 HIS CB C 13 31.290 . . 1 . . . . 8 H CB . 16949 1 18 . 1 1 8 8 HIS N N 15 121.26 . . 1 . . . . 8 H N . 16949 1 19 . 1 1 9 9 GLU H H 1 8.406 . . 1 . . . . 9 E HN . 16949 1 20 . 1 1 9 9 GLU CA C 13 57.113 . . 1 . . . . 9 E CA . 16949 1 21 . 1 1 9 9 GLU CB C 13 30.675 . . 1 . . . . 9 E CB . 16949 1 22 . 1 1 9 9 GLU N N 15 122.41 . . 1 . . . . 9 E N . 16949 1 23 . 1 1 10 10 ASP H H 1 8.474 . . 1 . . . . 10 D HN . 16949 1 24 . 1 1 10 10 ASP CA C 13 55.154 . . 1 . . . . 10 D CA . 16949 1 25 . 1 1 10 10 ASP CB C 13 41.444 . . 1 . . . . 10 D CB . 16949 1 26 . 1 1 10 10 ASP N N 15 121.67 . . 1 . . . . 10 D N . 16949 1 27 . 1 1 11 11 GLY H H 1 8.342 . . 1 . . . . 11 G HN . 16949 1 28 . 1 1 11 11 GLY CA C 13 46.027 . . 1 . . . . 11 G CA . 16949 1 29 . 1 1 11 11 GLY N N 15 108.58 . . 1 . . . . 11 G N . 16949 1 30 . 1 1 12 12 ILE H H 1 7.867 . . 1 . . . . 12 I HN . 16949 1 31 . 1 1 12 12 ILE CA C 13 61.268 . . 1 . . . . 12 I CA . 16949 1 32 . 1 1 12 12 ILE CB C 13 38.799 . . 1 . . . . 12 I CB . 16949 1 33 . 1 1 12 12 ILE N N 15 120.17 . . 1 . . . . 12 I N . 16949 1 34 . 1 1 13 13 LEU H H 1 8.316 . . 1 . . . . 13 L HN . 16949 1 35 . 1 1 13 13 LEU CA C 13 55.466 . . 1 . . . . 13 L CA . 16949 1 36 . 1 1 13 13 LEU CB C 13 42.585 . . 1 . . . . 13 L CB . 16949 1 37 . 1 1 13 13 LEU N N 15 126.15 . . 1 . . . . 13 L N . 16949 1 38 . 1 1 14 14 ARG H H 1 8.191 . . 1 . . . . 14 R HN . 16949 1 39 . 1 1 14 14 ARG CA C 13 54.480 . . 1 . . . . 14 R CA . 16949 1 40 . 1 1 14 14 ARG CB C 13 29.984 . . 1 . . . . 14 R CB . 16949 1 41 . 1 1 14 14 ARG N N 15 123.73 . . 1 . . . . 14 R N . 16949 1 42 . 1 1 16 16 SER H H 1 8.393 . . 1 . . . . 16 S HN . 16949 1 43 . 1 1 16 16 SER CA C 13 59.333 . . 1 . . . . 16 S CA . 16949 1 44 . 1 1 16 16 SER CB C 13 63.722 . . 1 . . . . 16 S CB . 16949 1 45 . 1 1 16 16 SER N N 15 114.63 . . 1 . . . . 16 S N . 16949 1 46 . 1 1 17 17 MET H H 1 8.105 . . 1 . . . . 17 M HN . 16949 1 47 . 1 1 17 17 MET CA C 13 55.294 . . 1 . . . . 17 M CA . 16949 1 48 . 1 1 17 17 MET CB C 13 34.386 . . 1 . . . . 17 M CB . 16949 1 49 . 1 1 17 17 MET N N 15 121.46 . . 1 . . . . 17 M N . 16949 1 50 . 1 1 18 18 LYS H H 1 9.135 . . 1 . . . . 18 K HN . 16949 1 51 . 1 1 18 18 LYS CA C 13 55.504 . . 1 . . . . 18 K CA . 16949 1 52 . 1 1 18 18 LYS CB C 13 36.097 . . 1 . . . . 18 K CB . 16949 1 53 . 1 1 18 18 LYS N N 15 121.52 . . 1 . . . . 18 K N . 16949 1 54 . 1 1 19 19 LEU H H 1 8.472 . . 1 . . . . 19 L HN . 16949 1 55 . 1 1 19 19 LEU CA C 13 54.058 . . 1 . . . . 19 L CA . 16949 1 56 . 1 1 19 19 LEU CB C 13 43.807 . . 1 . . . . 19 L CB . 16949 1 57 . 1 1 19 19 LEU N N 15 126.21 . . 1 . . . . 19 L N . 16949 1 58 . 1 1 20 20 VAL H H 1 9.311 . . 1 . . . . 20 V HN . 16949 1 59 . 1 1 20 20 VAL CA C 13 60.808 . . 1 . . . . 20 V CA . 16949 1 60 . 1 1 20 20 VAL CB C 13 34.994 . . 1 . . . . 20 V CB . 16949 1 61 . 1 1 20 20 VAL N N 15 126.18 . . 1 . . . . 20 V N . 16949 1 62 . 1 1 21 21 LYS H H 1 8.860 . . 1 . . . . 21 K HN . 16949 1 63 . 1 1 21 21 LYS CA C 13 54.985 . . 1 . . . . 21 K CA . 16949 1 64 . 1 1 21 21 LYS CB C 13 36.073 . . 1 . . . . 21 K CB . 16949 1 65 . 1 1 21 21 LYS N N 15 125.84 . . 1 . . . . 21 K N . 16949 1 66 . 1 1 22 22 PHE H H 1 8.171 . . 1 . . . . 22 F HN . 16949 1 67 . 1 1 22 22 PHE CA C 13 55.683 . . 1 . . . . 22 F CA . 16949 1 68 . 1 1 22 22 PHE CB C 13 40.924 . . 1 . . . . 22 F CB . 16949 1 69 . 1 1 22 22 PHE N N 15 117.13 . . 1 . . . . 22 F N . 16949 1 70 . 1 1 23 23 ARG H H 1 8.967 . . 1 . . . . 23 R HN . 16949 1 71 . 1 1 23 23 ARG CA C 13 55.595 . . 1 . . . . 23 R CA . 16949 1 72 . 1 1 23 23 ARG CB C 13 31.022 . . 1 . . . . 23 R CB . 16949 1 73 . 1 1 23 23 ARG N N 15 120.35 . . 1 . . . . 23 R N . 16949 1 74 . 1 1 24 24 LYS H H 1 7.959 . . 1 . . . . 24 K HN . 16949 1 75 . 1 1 24 24 LYS CA C 13 58.108 . . 1 . . . . 24 K CA . 16949 1 76 . 1 1 24 24 LYS CB C 13 33.634 . . 1 . . . . 24 K CB . 16949 1 77 . 1 1 24 24 LYS N N 15 126.70 . . 1 . . . . 24 K N . 16949 1 78 . 1 1 25 25 GLY H H 1 8.449 . . 1 . . . . 25 G HN . 16949 1 79 . 1 1 25 25 GLY CA C 13 44.718 . . 1 . . . . 25 G CA . 16949 1 80 . 1 1 25 25 GLY N N 15 117.69 . . 1 . . . . 25 G N . 16949 1 81 . 1 1 26 26 ASP CA C 13 57.288 . . 1 . . . . 26 D CA . 16949 1 82 . 1 1 26 26 ASP CB C 13 41.342 . . 1 . . . . 26 D CB . 16949 1 83 . 1 1 27 27 SER H H 1 7.872 . . 1 . . . . 27 S HN . 16949 1 84 . 1 1 27 27 SER CA C 13 56.728 . . 1 . . . . 27 S CA . 16949 1 85 . 1 1 27 27 SER CB C 13 65.213 . . 1 . . . . 27 S CB . 16949 1 86 . 1 1 27 27 SER N N 15 109.74 . . 1 . . . . 27 S N . 16949 1 87 . 1 1 28 28 VAL CA C 13 64.997 . . 1 . . . . 28 V CA . 16949 1 88 . 1 1 28 28 VAL CB C 13 32.182 . . 1 . . . . 28 V CB . 16949 1 89 . 1 1 29 29 GLY H H 1 7.287 . . 1 . . . . 29 G HN . 16949 1 90 . 1 1 29 29 GLY CA C 13 46.773 . . 1 . . . . 29 G CA . 16949 1 91 . 1 1 29 29 GLY N N 15 114.93 . . 1 . . . . 29 G N . 16949 1 92 . 1 1 30 30 LEU H H 1 7.099 . . 1 . . . . 30 L HN . 16949 1 93 . 1 1 30 30 LEU CA C 13 53.602 . . 1 . . . . 30 L CA . 16949 1 94 . 1 1 30 30 LEU CB C 13 46.001 . . 1 . . . . 30 L CB . 16949 1 95 . 1 1 30 30 LEU N N 15 115.34 . . 1 . . . . 30 L N . 16949 1 96 . 1 1 31 31 ARG H H 1 8.570 . . 1 . . . . 31 R HN . 16949 1 97 . 1 1 31 31 ARG CA C 13 55.136 . . 1 . . . . 31 R CA . 16949 1 98 . 1 1 31 31 ARG CB C 13 32.548 . . 1 . . . . 31 R CB . 16949 1 99 . 1 1 31 31 ARG N N 15 123.60 . . 1 . . . . 31 R N . 16949 1 100 . 1 1 32 32 LEU H H 1 9.131 . . 1 . . . . 32 L HN . 16949 1 101 . 1 1 32 32 LEU CA C 13 53.859 . . 1 . . . . 32 L CA . 16949 1 102 . 1 1 32 32 LEU CB C 13 44.793 . . 1 . . . . 32 L CB . 16949 1 103 . 1 1 32 32 LEU N N 15 124.17 . . 1 . . . . 32 L N . 16949 1 104 . 1 1 33 33 ALA H H 1 9.368 . . 1 . . . . 33 A HN . 16949 1 105 . 1 1 33 33 ALA CA C 13 50.985 . . 1 . . . . 33 A CA . 16949 1 106 . 1 1 33 33 ALA CB C 13 24.008 . . 1 . . . . 33 A CB . 16949 1 107 . 1 1 33 33 ALA N N 15 124.16 . . 1 . . . . 33 A N . 16949 1 108 . 1 1 34 34 GLY H H 1 8.943 . . 1 . . . . 34 G HN . 16949 1 109 . 1 1 34 34 GLY CA C 13 44.609 . . 1 . . . . 34 G CA . 16949 1 110 . 1 1 34 34 GLY N N 15 107.60 . . 1 . . . . 34 G N . 16949 1 111 . 1 1 35 35 GLY H H 1 8.506 . . 1 . . . . 35 G HN . 16949 1 112 . 1 1 35 35 GLY CA C 13 45.518 . . 1 . . . . 35 G CA . 16949 1 113 . 1 1 35 35 GLY N N 15 109.30 . . 1 . . . . 35 G N . 16949 1 114 . 1 1 36 36 ASN H H 1 8.670 . . 1 . . . . 36 N HN . 16949 1 115 . 1 1 36 36 ASN CA C 13 55.550 . . 1 . . . . 36 N CA . 16949 1 116 . 1 1 36 36 ASN CB C 13 37.931 . . 1 . . . . 36 N CB . 16949 1 117 . 1 1 36 36 ASN N N 15 118.04 . . 1 . . . . 36 N N . 16949 1 118 . 1 1 37 37 ASP H H 1 8.779 . . 1 . . . . 37 D HN . 16949 1 119 . 1 1 37 37 ASP CA C 13 55.686 . . 1 . . . . 37 D CA . 16949 1 120 . 1 1 37 37 ASP CB C 13 40.603 . . 1 . . . . 37 D CB . 16949 1 121 . 1 1 37 37 ASP N N 15 118.20 . . 1 . . . . 37 D N . 16949 1 122 . 1 1 38 38 VAL H H 1 7.783 . . 1 . . . . 38 V HN . 16949 1 123 . 1 1 38 38 VAL CA C 13 62.839 . . 1 . . . . 38 V CA . 16949 1 124 . 1 1 38 38 VAL CB C 13 33.653 . . 1 . . . . 38 V CB . 16949 1 125 . 1 1 38 38 VAL N N 15 114.17 . . 1 . . . . 38 V N . 16949 1 126 . 1 1 39 39 GLY H H 1 7.678 . . 1 . . . . 39 G HN . 16949 1 127 . 1 1 39 39 GLY CA C 13 44.360 . . 1 . . . . 39 G CA . 16949 1 128 . 1 1 39 39 GLY N N 15 108.79 . . 1 . . . . 39 G N . 16949 1 129 . 1 1 40 40 ILE H H 1 9.035 . . 1 . . . . 40 I HN . 16949 1 130 . 1 1 40 40 ILE CA C 13 57.587 . . 1 . . . . 40 I CA . 16949 1 131 . 1 1 40 40 ILE CB C 13 36.849 . . 1 . . . . 40 I CB . 16949 1 132 . 1 1 40 40 ILE N N 15 120.34 . . 1 . . . . 40 I N . 16949 1 133 . 1 1 41 41 PHE H H 1 9.103 . . 1 . . . . 41 F HN . 16949 1 134 . 1 1 41 41 PHE CA C 13 55.656 . . 1 . . . . 41 F CA . 16949 1 135 . 1 1 41 41 PHE CB C 13 44.486 . . 1 . . . . 41 F CB . 16949 1 136 . 1 1 41 41 PHE N N 15 124.43 . . 1 . . . . 41 F N . 16949 1 137 . 1 1 42 42 VAL H H 1 9.123 . . 1 . . . . 42 V HN . 16949 1 138 . 1 1 42 42 VAL CA C 13 63.583 . . 1 . . . . 42 V CA . 16949 1 139 . 1 1 42 42 VAL CB C 13 31.803 . . 1 . . . . 42 V CB . 16949 1 140 . 1 1 42 42 VAL N N 15 120.62 . . 1 . . . . 42 V N . 16949 1 141 . 1 1 43 43 ALA H H 1 9.292 . . 1 . . . . 43 A HN . 16949 1 142 . 1 1 43 43 ALA CA C 13 51.788 . . 1 . . . . 43 A CA . 16949 1 143 . 1 1 43 43 ALA CB C 13 20.748 . . 1 . . . . 43 A CB . 16949 1 144 . 1 1 43 43 ALA N N 15 132.82 . . 1 . . . . 43 A N . 16949 1 145 . 1 1 44 44 GLY H H 1 7.442 . . 1 . . . . 44 G HN . 16949 1 146 . 1 1 44 44 GLY CA C 13 45.709 . . 1 . . . . 44 G CA . 16949 1 147 . 1 1 44 44 GLY N N 15 104.36 . . 1 . . . . 44 G N . 16949 1 148 . 1 1 45 45 VAL H H 1 8.558 . . 1 . . . . 45 V HN . 16949 1 149 . 1 1 45 45 VAL CA C 13 59.723 . . 1 . . . . 45 V CA . 16949 1 150 . 1 1 45 45 VAL CB C 13 34.650 . . 1 . . . . 45 V CB . 16949 1 151 . 1 1 45 45 VAL N N 15 120.64 . . 1 . . . . 45 V N . 16949 1 152 . 1 1 46 46 LEU H H 1 8.389 . . 1 . . . . 46 L HN . 16949 1 153 . 1 1 46 46 LEU CA C 13 55.529 . . 1 . . . . 46 L CA . 16949 1 154 . 1 1 46 46 LEU CB C 13 42.279 . . 1 . . . . 46 L CB . 16949 1 155 . 1 1 46 46 LEU N N 15 128.00 . . 1 . . . . 46 L N . 16949 1 156 . 1 1 48 48 ASP H H 1 8.816 . . 1 . . . . 48 D HN . 16949 1 157 . 1 1 48 48 ASP CA C 13 55.426 . . 1 . . . . 48 D CA . 16949 1 158 . 1 1 48 48 ASP CB C 13 40.306 . . 1 . . . . 48 D CB . 16949 1 159 . 1 1 48 48 ASP N N 15 117.61 . . 1 . . . . 48 D N . 16949 1 160 . 1 1 49 49 SER H H 1 7.705 . . 1 . . . . 49 S HN . 16949 1 161 . 1 1 49 49 SER CA C 13 57.121 . . 1 . . . . 49 S CA . 16949 1 162 . 1 1 49 49 SER CB C 13 63.931 . . 1 . . . . 49 S CB . 16949 1 163 . 1 1 49 49 SER N N 15 114.86 . . 1 . . . . 49 S N . 16949 1 164 . 1 1 51 51 ALA H H 1 7.571 . . 1 . . . . 51 A HN . 16949 1 165 . 1 1 51 51 ALA CA C 13 55.406 . . 1 . . . . 51 A CA . 16949 1 166 . 1 1 51 51 ALA CB C 13 18.452 . . 1 . . . . 51 A CB . 16949 1 167 . 1 1 51 51 ALA N N 15 116.61 . . 1 . . . . 51 A N . 16949 1 168 . 1 1 52 52 ALA H H 1 7.263 . . 1 . . . . 52 A HN . 16949 1 169 . 1 1 52 52 ALA CA C 13 54.591 . . 1 . . . . 52 A CA . 16949 1 170 . 1 1 52 52 ALA CB C 13 18.957 . . 1 . . . . 52 A CB . 16949 1 171 . 1 1 52 52 ALA N N 15 119.11 . . 1 . . . . 52 A N . 16949 1 172 . 1 1 53 53 LYS H H 1 8.206 . . 1 . . . . 53 K HN . 16949 1 173 . 1 1 53 53 LYS CA C 13 59.213 . . 1 . . . . 53 K CA . 16949 1 174 . 1 1 53 53 LYS CB C 13 32.371 . . 1 . . . . 53 K CB . 16949 1 175 . 1 1 53 53 LYS N N 15 120.05 . . 1 . . . . 53 K N . 16949 1 176 . 1 1 54 54 GLU H H 1 7.629 . . 1 . . . . 54 E HN . 16949 1 177 . 1 1 54 54 GLU CA C 13 55.667 . . 1 . . . . 54 E CA . 16949 1 178 . 1 1 54 54 GLU CB C 13 30.304 . . 1 . . . . 54 E CB . 16949 1 179 . 1 1 54 54 GLU N N 15 114.55 . . 1 . . . . 54 E N . 16949 1 180 . 1 1 55 55 GLY H H 1 7.497 . . 1 . . . . 55 G HN . 16949 1 181 . 1 1 55 55 GLY CA C 13 46.194 . . 1 . . . . 55 G CA . 16949 1 182 . 1 1 55 55 GLY N N 15 104.33 . . 1 . . . . 55 G N . 16949 1 183 . 1 1 56 56 LEU H H 1 7.741 . . 1 . . . . 56 L HN . 16949 1 184 . 1 1 56 56 LEU CA C 13 55.837 . . 1 . . . . 56 L CA . 16949 1 185 . 1 1 56 56 LEU CB C 13 42.669 . . 1 . . . . 56 L CB . 16949 1 186 . 1 1 56 56 LEU N N 15 122.06 . . 1 . . . . 56 L N . 16949 1 187 . 1 1 57 57 GLU H H 1 8.775 . . 1 . . . . 57 E HN . 16949 1 188 . 1 1 57 57 GLU CA C 13 54.745 . . 1 . . . . 57 E CA . 16949 1 189 . 1 1 57 57 GLU CB C 13 35.515 . . 1 . . . . 57 E CB . 16949 1 190 . 1 1 57 57 GLU N N 15 121.54 . . 1 . . . . 57 E N . 16949 1 191 . 1 1 58 58 GLU H H 1 8.450 . . 1 . . . . 58 E HN . 16949 1 192 . 1 1 58 58 GLU CA C 13 57.581 . . 1 . . . . 58 E CA . 16949 1 193 . 1 1 58 58 GLU CB C 13 29.662 . . 1 . . . . 58 E CB . 16949 1 194 . 1 1 58 58 GLU N N 15 119.93 . . 1 . . . . 58 E N . 16949 1 195 . 1 1 59 59 GLY H H 1 8.947 . . 1 . . . . 59 G HN . 16949 1 196 . 1 1 59 59 GLY CA C 13 45.156 . . 1 . . . . 59 G CA . 16949 1 197 . 1 1 59 59 GLY N N 15 115.39 . . 1 . . . . 59 G N . 16949 1 198 . 1 1 60 60 ASP H H 1 7.807 . . 1 . . . . 60 D HN . 16949 1 199 . 1 1 60 60 ASP CA C 13 55.089 . . 1 . . . . 60 D CA . 16949 1 200 . 1 1 60 60 ASP CB C 13 40.783 . . 1 . . . . 60 D CB . 16949 1 201 . 1 1 60 60 ASP N N 15 120.59 . . 1 . . . . 60 D N . 16949 1 202 . 1 1 61 61 GLN H H 1 9.339 . . 1 . . . . 61 Q HN . 16949 1 203 . 1 1 61 61 GLN CA C 13 54.312 . . 1 . . . . 61 Q CA . 16949 1 204 . 1 1 61 61 GLN CB C 13 29.741 . . 1 . . . . 61 Q CB . 16949 1 205 . 1 1 61 61 GLN N N 15 123.96 . . 1 . . . . 61 Q N . 16949 1 206 . 1 1 62 62 ILE H H 1 8.757 . . 1 . . . . 62 I HN . 16949 1 207 . 1 1 62 62 ILE CA C 13 61.386 . . 1 . . . . 62 I CA . 16949 1 208 . 1 1 62 62 ILE CB C 13 37.933 . . 1 . . . . 62 I CB . 16949 1 209 . 1 1 62 62 ILE N N 15 126.51 . . 1 . . . . 62 I N . 16949 1 210 . 1 1 63 63 LEU H H 1 9.200 . . 1 . . . . 63 L HN . 16949 1 211 . 1 1 63 63 LEU CA C 13 55.998 . . 1 . . . . 63 L CA . 16949 1 212 . 1 1 63 63 LEU CB C 13 42.568 . . 1 . . . . 63 L CB . 16949 1 213 . 1 1 63 63 LEU N N 15 127.75 . . 1 . . . . 63 L N . 16949 1 214 . 1 1 64 64 ARG H H 1 7.765 . . 1 . . . . 64 R HN . 16949 1 215 . 1 1 64 64 ARG CA C 13 55.735 . . 1 . . . . 64 R CA . 16949 1 216 . 1 1 64 64 ARG CB C 13 35.487 . . 1 . . . . 64 R CB . 16949 1 217 . 1 1 64 64 ARG N N 15 120.32 . . 1 . . . . 64 R N . 16949 1 218 . 1 1 65 65 VAL H H 1 8.101 . . 1 . . . . 65 V HN . 16949 1 219 . 1 1 65 65 VAL CA C 13 61.283 . . 1 . . . . 65 V CA . 16949 1 220 . 1 1 65 65 VAL CB C 13 33.424 . . 1 . . . . 65 V CB . 16949 1 221 . 1 1 65 65 VAL N N 15 123.25 . . 1 . . . . 65 V N . 16949 1 222 . 1 1 66 66 ASN H H 1 9.776 . . 1 . . . . 66 N HN . 16949 1 223 . 1 1 66 66 ASN CA C 13 55.274 . . 1 . . . . 66 N CA . 16949 1 224 . 1 1 66 66 ASN CB C 13 35.437 . . 1 . . . . 66 N CB . 16949 1 225 . 1 1 66 66 ASN N N 15 126.61 . . 1 . . . . 66 N N . 16949 1 226 . 1 1 67 67 ASN CA C 13 53.730 . . 1 . . . . 67 N CA . 16949 1 227 . 1 1 67 67 ASN CB C 13 38.702 . . 1 . . . . 67 N CB . 16949 1 228 . 1 1 68 68 VAL H H 1 8.617 . . 1 . . . . 68 V HN . 16949 1 229 . 1 1 68 68 VAL CA C 13 63.133 . . 1 . . . . 68 V CA . 16949 1 230 . 1 1 68 68 VAL CB C 13 32.609 . . 1 . . . . 68 V CB . 16949 1 231 . 1 1 68 68 VAL N N 15 124.01 . . 1 . . . . 68 V N . 16949 1 232 . 1 1 69 69 ASP H H 1 8.574 . . 1 . . . . 69 D HN . 16949 1 233 . 1 1 69 69 ASP CA C 13 55.501 . . 1 . . . . 69 D CA . 16949 1 234 . 1 1 69 69 ASP CB C 13 41.541 . . 1 . . . . 69 D CB . 16949 1 235 . 1 1 69 69 ASP N N 15 127.31 . . 1 . . . . 69 D N . 16949 1 236 . 1 1 70 70 PHE H H 1 8.717 . . 1 . . . . 70 F HN . 16949 1 237 . 1 1 70 70 PHE CA C 13 57.043 . . 1 . . . . 70 F CA . 16949 1 238 . 1 1 70 70 PHE CB C 13 40.353 . . 1 . . . . 70 F CB . 16949 1 239 . 1 1 70 70 PHE N N 15 130.48 . . 1 . . . . 70 F N . 16949 1 240 . 1 1 71 71 THR H H 1 8.940 . . 1 . . . . 71 T HN . 16949 1 241 . 1 1 71 71 THR CA C 13 65.293 . . 1 . . . . 71 T CA . 16949 1 242 . 1 1 71 71 THR CB C 13 69.519 . . 1 . . . . 71 T CB . 16949 1 243 . 1 1 71 71 THR N N 15 115.98 . . 1 . . . . 71 T N . 16949 1 244 . 1 1 73 73 ILE H H 1 7.781 . . 1 . . . . 73 I HN . 16949 1 245 . 1 1 73 73 ILE CA C 13 59.902 . . 1 . . . . 73 I CA . 16949 1 246 . 1 1 73 73 ILE CB C 13 42.001 . . 1 . . . . 73 I CB . 16949 1 247 . 1 1 73 73 ILE N N 15 120.59 . . 1 . . . . 73 I N . 16949 1 248 . 1 1 74 74 ILE H H 1 7.952 . . 1 . . . . 74 I HN . 16949 1 249 . 1 1 74 74 ILE CA C 13 61.451 . . 1 . . . . 74 I CA . 16949 1 250 . 1 1 74 74 ILE CB C 13 38.948 . . 1 . . . . 74 I CB . 16949 1 251 . 1 1 74 74 ILE N N 15 122.53 . . 1 . . . . 74 I N . 16949 1 252 . 1 1 75 75 ARG H H 1 9.059 . . 1 . . . . 75 R HN . 16949 1 253 . 1 1 75 75 ARG CA C 13 61.249 . . 1 . . . . 75 R CA . 16949 1 254 . 1 1 75 75 ARG CB C 13 29.860 . . 1 . . . . 75 R CB . 16949 1 255 . 1 1 75 75 ARG N N 15 127.61 . . 1 . . . . 75 R N . 16949 1 256 . 1 1 76 76 GLU H H 1 9.395 . . 1 . . . . 76 E HN . 16949 1 257 . 1 1 76 76 GLU CA C 13 61.223 . . 1 . . . . 76 E CA . 16949 1 258 . 1 1 76 76 GLU CB C 13 29.726 . . 1 . . . . 76 E CB . 16949 1 259 . 1 1 76 76 GLU N N 15 116.45 . . 1 . . . . 76 E N . 16949 1 260 . 1 1 77 77 GLU H H 1 6.832 . . 1 . . . . 77 E HN . 16949 1 261 . 1 1 77 77 GLU CA C 13 59.130 . . 1 . . . . 77 E CA . 16949 1 262 . 1 1 77 77 GLU CB C 13 29.738 . . 1 . . . . 77 E CB . 16949 1 263 . 1 1 77 77 GLU N N 15 117.07 . . 1 . . . . 77 E N . 16949 1 264 . 1 1 78 78 ALA H H 1 7.764 . . 1 . . . . 78 A HN . 16949 1 265 . 1 1 78 78 ALA CA C 13 55.505 . . 1 . . . . 78 A CA . 16949 1 266 . 1 1 78 78 ALA CB C 13 19.195 . . 1 . . . . 78 A CB . 16949 1 267 . 1 1 78 78 ALA N N 15 124.71 . . 1 . . . . 78 A N . 16949 1 268 . 1 1 79 79 VAL H H 1 8.234 . . 1 . . . . 79 V HN . 16949 1 269 . 1 1 79 79 VAL CA C 13 66.865 . . 1 . . . . 79 V CA . 16949 1 270 . 1 1 79 79 VAL CB C 13 32.689 . . 1 . . . . 79 V CB . 16949 1 271 . 1 1 79 79 VAL N N 15 116.73 . . 1 . . . . 79 V N . 16949 1 272 . 1 1 80 80 LEU H H 1 7.614 . . 1 . . . . 80 L HN . 16949 1 273 . 1 1 80 80 LEU CA C 13 58.039 . . 1 . . . . 80 L CA . 16949 1 274 . 1 1 80 80 LEU CB C 13 42.173 . . 1 . . . . 80 L CB . 16949 1 275 . 1 1 80 80 LEU N N 15 119.66 . . 1 . . . . 80 L N . 16949 1 276 . 1 1 81 81 PHE H H 1 8.232 . . 1 . . . . 81 F HN . 16949 1 277 . 1 1 81 81 PHE CA C 13 61.658 . . 1 . . . . 81 F CA . 16949 1 278 . 1 1 81 81 PHE CB C 13 39.307 . . 1 . . . . 81 F CB . 16949 1 279 . 1 1 81 81 PHE N N 15 119.42 . . 1 . . . . 81 F N . 16949 1 280 . 1 1 82 82 LEU H H 1 7.790 . . 1 . . . . 82 L HN . 16949 1 281 . 1 1 82 82 LEU CA C 13 57.731 . . 1 . . . . 82 L CA . 16949 1 282 . 1 1 82 82 LEU CB C 13 41.963 . . 1 . . . . 82 L CB . 16949 1 283 . 1 1 82 82 LEU N N 15 115.50 . . 1 . . . . 82 L N . 16949 1 284 . 1 1 83 83 LEU H H 1 8.081 . . 1 . . . . 83 L HN . 16949 1 285 . 1 1 83 83 LEU CA C 13 58.289 . . 1 . . . . 83 L CA . 16949 1 286 . 1 1 83 83 LEU CB C 13 42.666 . . 1 . . . . 83 L CB . 16949 1 287 . 1 1 83 83 LEU N N 15 121.46 . . 1 . . . . 83 L N . 16949 1 288 . 1 1 84 84 ASP H H 1 7.964 . . 1 . . . . 84 D HN . 16949 1 289 . 1 1 84 84 ASP CA C 13 55.429 . . 1 . . . . 84 D CA . 16949 1 290 . 1 1 84 84 ASP CB C 13 41.308 . . 1 . . . . 84 D CB . 16949 1 291 . 1 1 84 84 ASP N N 15 117.07 . . 1 . . . . 84 D N . 16949 1 292 . 1 1 85 85 LEU H H 1 6.938 . . 1 . . . . 85 L HN . 16949 1 293 . 1 1 85 85 LEU CA C 13 53.465 . . 1 . . . . 85 L CA . 16949 1 294 . 1 1 85 85 LEU CB C 13 41.440 . . 1 . . . . 85 L CB . 16949 1 295 . 1 1 85 85 LEU N N 15 121.60 . . 1 . . . . 85 L N . 16949 1 296 . 1 1 88 88 GLY H H 1 8.972 . . 1 . . . . 88 G HN . 16949 1 297 . 1 1 88 88 GLY CA C 13 45.670 . . 1 . . . . 88 G CA . 16949 1 298 . 1 1 88 88 GLY N N 15 113.28 . . 1 . . . . 88 G N . 16949 1 299 . 1 1 89 89 GLU H H 1 7.134 . . 1 . . . . 89 E HN . 16949 1 300 . 1 1 89 89 GLU CA C 13 55.202 . . 1 . . . . 89 E CA . 16949 1 301 . 1 1 89 89 GLU CB C 13 31.454 . . 1 . . . . 89 E CB . 16949 1 302 . 1 1 89 89 GLU N N 15 117.95 . . 1 . . . . 89 E N . 16949 1 303 . 1 1 90 90 GLU H H 1 9.143 . . 1 . . . . 90 E HN . 16949 1 304 . 1 1 90 90 GLU CA C 13 57.712 . . 1 . . . . 90 E CA . 16949 1 305 . 1 1 90 90 GLU CB C 13 31.387 . . 1 . . . . 90 E CB . 16949 1 306 . 1 1 90 90 GLU N N 15 125.28 . . 1 . . . . 90 E N . 16949 1 307 . 1 1 91 91 VAL H H 1 9.245 . . 1 . . . . 91 V HN . 16949 1 308 . 1 1 91 91 VAL CA C 13 60.788 . . 1 . . . . 91 V CA . 16949 1 309 . 1 1 91 91 VAL CB C 13 33.560 . . 1 . . . . 91 V CB . 16949 1 310 . 1 1 91 91 VAL N N 15 129.93 . . 1 . . . . 91 V N . 16949 1 311 . 1 1 92 92 THR H H 1 8.363 . . 1 . . . . 92 T HN . 16949 1 312 . 1 1 92 92 THR CA C 13 61.252 . . 1 . . . . 92 T CA . 16949 1 313 . 1 1 92 92 THR CB C 13 70.190 . . 1 . . . . 92 T CB . 16949 1 314 . 1 1 92 92 THR N N 15 120.20 . . 1 . . . . 92 T N . 16949 1 315 . 1 1 93 93 ILE H H 1 9.687 . . 1 . . . . 93 I HN . 16949 1 316 . 1 1 93 93 ILE CA C 13 60.696 . . 1 . . . . 93 I CA . 16949 1 317 . 1 1 93 93 ILE CB C 13 41.601 . . 1 . . . . 93 I CB . 16949 1 318 . 1 1 93 93 ILE N N 15 128.19 . . 1 . . . . 93 I N . 16949 1 319 . 1 1 94 94 LEU H H 1 8.477 . . 1 . . . . 94 L HN . 16949 1 320 . 1 1 94 94 LEU CA C 13 53.757 . . 1 . . . . 94 L CA . 16949 1 321 . 1 1 94 94 LEU CB C 13 44.541 . . 1 . . . . 94 L CB . 16949 1 322 . 1 1 94 94 LEU N N 15 129.18 . . 1 . . . . 94 L N . 16949 1 323 . 1 1 95 95 ALA H H 1 9.474 . . 1 . . . . 95 A HN . 16949 1 324 . 1 1 95 95 ALA CA C 13 50.160 . . 1 . . . . 95 A CA . 16949 1 325 . 1 1 95 95 ALA CB C 13 24.177 . . 1 . . . . 95 A CB . 16949 1 326 . 1 1 95 95 ALA N N 15 130.30 . . 1 . . . . 95 A N . 16949 1 327 . 1 1 96 96 GLN H H 1 8.895 . . 1 . . . . 96 Q HN . 16949 1 328 . 1 1 96 96 GLN CA C 13 54.348 . . 1 . . . . 96 Q CA . 16949 1 329 . 1 1 96 96 GLN CB C 13 32.881 . . 1 . . . . 96 Q CB . 16949 1 330 . 1 1 96 96 GLN N N 15 117.79 . . 1 . . . . 96 Q N . 16949 1 331 . 1 1 97 97 LYS H H 1 8.928 . . 1 . . . . 97 K HN . 16949 1 332 . 1 1 97 97 LYS CA C 13 57.934 . . 1 . . . . 97 K CA . 16949 1 333 . 1 1 97 97 LYS CB C 13 32.868 . . 1 . . . . 97 K CB . 16949 1 334 . 1 1 97 97 LYS N N 15 127.80 . . 1 . . . . 97 K N . 16949 1 335 . 1 1 98 98 LYS H H 1 8.194 . . 1 . . . . 98 K HN . 16949 1 336 . 1 1 98 98 LYS CA C 13 55.624 . . 1 . . . . 98 K CA . 16949 1 337 . 1 1 98 98 LYS CB C 13 34.390 . . 1 . . . . 98 K CB . 16949 1 338 . 1 1 98 98 LYS N N 15 129.57 . . 1 . . . . 98 K N . 16949 1 339 . 1 1 101 101 VAL H H 1 7.528 . . 1 . . . . 101 V HN . 16949 1 340 . 1 1 101 101 VAL CA C 13 65.026 . . 1 . . . . 101 V CA . 16949 1 341 . 1 1 101 101 VAL CB C 13 32.600 . . 1 . . . . 101 V CB . 16949 1 342 . 1 1 101 101 VAL N N 15 121.07 . . 1 . . . . 101 V N . 16949 1 343 . 1 1 102 102 TYR H H 1 8.127 . . 1 . . . . 102 Y HN . 16949 1 344 . 1 1 102 102 TYR CA C 13 60.228 . . 1 . . . . 102 Y CA . 16949 1 345 . 1 1 102 102 TYR CB C 13 38.887 . . 1 . . . . 102 Y CB . 16949 1 346 . 1 1 102 102 TYR N N 15 120.58 . . 1 . . . . 102 Y N . 16949 1 347 . 1 1 103 103 ARG H H 1 8.028 . . 1 . . . . 103 R HN . 16949 1 348 . 1 1 103 103 ARG CA C 13 57.968 . . 1 . . . . 103 R CA . 16949 1 349 . 1 1 103 103 ARG CB C 13 30.256 . . 1 . . . . 103 R CB . 16949 1 350 . 1 1 103 103 ARG N N 15 117.68 . . 1 . . . . 103 R N . 16949 1 351 . 1 1 104 104 ARG H H 1 7.430 . . 1 . . . . 104 R HN . 16949 1 352 . 1 1 104 104 ARG CA C 13 57.810 . . 1 . . . . 104 R CA . 16949 1 353 . 1 1 104 104 ARG CB C 13 30.686 . . 1 . . . . 104 R CB . 16949 1 354 . 1 1 104 104 ARG N N 15 117.83 . . 1 . . . . 104 R N . 16949 1 355 . 1 1 105 105 ILE H H 1 7.724 . . 1 . . . . 105 I HN . 16949 1 356 . 1 1 105 105 ILE CA C 13 63.117 . . 1 . . . . 105 I CA . 16949 1 357 . 1 1 105 105 ILE CB C 13 38.497 . . 1 . . . . 105 I CB . 16949 1 358 . 1 1 105 105 ILE N N 15 119.69 . . 1 . . . . 105 I N . 16949 1 359 . 1 1 106 106 VAL H H 1 7.724 . . 1 . . . . 106 V HN . 16949 1 360 . 1 1 106 106 VAL CA C 13 63.651 . . 1 . . . . 106 V CA . 16949 1 361 . 1 1 106 106 VAL CB C 13 32.262 . . 1 . . . . 106 V CB . 16949 1 362 . 1 1 106 106 VAL N N 15 119.69 . . 1 . . . . 106 V N . 16949 1 363 . 1 1 107 107 GLU H H 1 8.044 . . 1 . . . . 107 E HN . 16949 1 364 . 1 1 107 107 GLU CA C 13 57.424 . . 1 . . . . 107 E CA . 16949 1 365 . 1 1 107 107 GLU CB C 13 30.202 . . 1 . . . . 107 E CB . 16949 1 366 . 1 1 107 107 GLU N N 15 121.74 . . 1 . . . . 107 E N . 16949 1 367 . 1 1 108 108 SER H H 1 7.925 . . 1 . . . . 108 S HN . 16949 1 368 . 1 1 108 108 SER CA C 13 59.023 . . 1 . . . . 108 S CA . 16949 1 369 . 1 1 108 108 SER CB C 13 64.294 . . 1 . . . . 108 S CB . 16949 1 370 . 1 1 108 108 SER N N 15 115.17 . . 1 . . . . 108 S N . 16949 1 371 . 1 1 109 109 ASP H H 1 8.223 . . 1 . . . . 109 D HN . 16949 1 372 . 1 1 109 109 ASP CA C 13 54.659 . . 1 . . . . 109 D CA . 16949 1 373 . 1 1 109 109 ASP CB C 13 41.419 . . 1 . . . . 109 D CB . 16949 1 374 . 1 1 109 109 ASP N N 15 122.65 . . 1 . . . . 109 D N . 16949 1 375 . 1 1 110 110 VAL H H 1 8.038 . . 1 . . . . 110 V HN . 16949 1 376 . 1 1 110 110 VAL CA C 13 62.756 . . 1 . . . . 110 V CA . 16949 1 377 . 1 1 110 110 VAL CB C 13 32.962 . . 1 . . . . 110 V CB . 16949 1 378 . 1 1 110 110 VAL N N 15 119.24 . . 1 . . . . 110 V N . 16949 1 379 . 1 1 111 111 GLY H H 1 8.397 . . 1 . . . . 111 G HN . 16949 1 380 . 1 1 111 111 GLY CA C 13 45.635 . . 1 . . . . 111 G CA . 16949 1 381 . 1 1 111 111 GLY N N 15 111.77 . . 1 . . . . 111 G N . 16949 1 382 . 1 1 112 112 ASP H H 1 8.274 . . 1 . . . . 112 D HN . 16949 1 383 . 1 1 112 112 ASP CA C 13 54.586 . . 1 . . . . 112 D CA . 16949 1 384 . 1 1 112 112 ASP CB C 13 41.789 . . 1 . . . . 112 D CB . 16949 1 385 . 1 1 112 112 ASP N N 15 121.13 . . 1 . . . . 112 D N . 16949 1 386 . 1 1 113 113 SER H H 1 7.955 . . 1 . . . . 113 S HN . 16949 1 387 . 1 1 113 113 SER CA C 13 60.487 . . 1 . . . . 113 S CA . 16949 1 388 . 1 1 113 113 SER CB C 13 64.983 . . 1 . . . . 113 S CB . 16949 1 389 . 1 1 113 113 SER N N 15 121.16 . . 1 . . . . 113 S N . 16949 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16949 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.133 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'in 5% PEG' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 16949 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 10 10 ASP N N 15 . . 1 1 10 10 ASP H H 1 . 0.1 . . . . . . . . . . . . . . 16949 1 2 DHN . 1 1 11 11 GLY N N 15 . . 1 1 11 11 GLY H H 1 . -1.3 . . . . . . . . . . . . . . 16949 1 3 DHN . 1 1 12 12 ILE N N 15 . . 1 1 12 12 ILE H H 1 . -1 . . . . . . . . . . . . . . 16949 1 4 DHN . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . -1.3 . . . . . . . . . . . . . . 16949 1 5 DHN . 1 1 14 14 ARG N N 15 . . 1 1 14 14 ARG H H 1 . -3.1 . . . . . . . . . . . . . . 16949 1 6 DHN . 1 1 18 18 LYS N N 15 . . 1 1 18 18 LYS H H 1 . -0.8 . . . . . . . . . . . . . . 16949 1 7 DHN . 1 1 19 19 LEU N N 15 . . 1 1 19 19 LEU H H 1 . -1.9 . . . . . . . . . . . . . . 16949 1 8 DHN . 1 1 20 20 VAL N N 15 . . 1 1 20 20 VAL H H 1 . -3.2 . . . . . . . . . . . . . . 16949 1 9 DHN . 1 1 21 21 LYS N N 15 . . 1 1 21 21 LYS H H 1 . -3.3 . . . . . . . . . . . . . . 16949 1 10 DHN . 1 1 22 22 PHE N N 15 . . 1 1 22 22 PHE H H 1 . -5.6 . . . . . . . . . . . . . . 16949 1 11 DHN . 1 1 23 23 ARG N N 15 . . 1 1 23 23 ARG H H 1 . -5.3 . . . . . . . . . . . . . . 16949 1 12 DHN . 1 1 24 24 LYS N N 15 . . 1 1 24 24 LYS H H 1 . -4.7 . . . . . . . . . . . . . . 16949 1 13 DHN . 1 1 25 25 GLY N N 15 . . 1 1 25 25 GLY H H 1 . 5 . . . . . . . . . . . . . . 16949 1 14 DHN . 1 1 27 27 SER N N 15 . . 1 1 27 27 SER H H 1 . -1.5 . . . . . . . . . . . . . . 16949 1 15 DHN . 1 1 30 30 LEU N N 15 . . 1 1 30 30 LEU H H 1 . 1.7 . . . . . . . . . . . . . . 16949 1 16 DHN . 1 1 31 31 ARG N N 15 . . 1 1 31 31 ARG H H 1 . 1.2 . . . . . . . . . . . . . . 16949 1 17 DHN . 1 1 32 32 LEU N N 15 . . 1 1 32 32 LEU H H 1 . 4.2 . . . . . . . . . . . . . . 16949 1 18 DHN . 1 1 34 34 GLY N N 15 . . 1 1 34 34 GLY H H 1 . 1.7 . . . . . . . . . . . . . . 16949 1 19 DHN . 1 1 35 35 GLY N N 15 . . 1 1 35 35 GLY H H 1 . 2.2 . . . . . . . . . . . . . . 16949 1 20 DHN . 1 1 36 36 ASN N N 15 . . 1 1 36 36 ASN H H 1 . 3.8 . . . . . . . . . . . . . . 16949 1 21 DHN . 1 1 37 37 ASP N N 15 . . 1 1 37 37 ASP H H 1 . 0.4 . . . . . . . . . . . . . . 16949 1 22 DHN . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . 2.4 . . . . . . . . . . . . . . 16949 1 23 DHN . 1 1 39 39 GLY N N 15 . . 1 1 39 39 GLY H H 1 . -0.2 . . . . . . . . . . . . . . 16949 1 24 DHN . 1 1 40 40 ILE N N 15 . . 1 1 40 40 ILE H H 1 . 0.2 . . . . . . . . . . . . . . 16949 1 25 DHN . 1 1 41 41 PHE N N 15 . . 1 1 41 41 PHE H H 1 . 2.6 . . . . . . . . . . . . . . 16949 1 26 DHN . 1 1 42 42 VAL N N 15 . . 1 1 42 42 VAL H H 1 . 2.4 . . . . . . . . . . . . . . 16949 1 27 DHN . 1 1 43 43 ALA N N 15 . . 1 1 43 43 ALA H H 1 . 3.3 . . . . . . . . . . . . . . 16949 1 28 DHN . 1 1 44 44 GLY N N 15 . . 1 1 44 44 GLY H H 1 . -2.6 . . . . . . . . . . . . . . 16949 1 29 DHN . 1 1 45 45 VAL N N 15 . . 1 1 45 45 VAL H H 1 . -1.3 . . . . . . . . . . . . . . 16949 1 30 DHN . 1 1 46 46 LEU N N 15 . . 1 1 46 46 LEU H H 1 . -3.3 . . . . . . . . . . . . . . 16949 1 31 DHN . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . 1.8 . . . . . . . . . . . . . . 16949 1 32 DHN . 1 1 48 48 ASP N N 15 . . 1 1 48 48 ASP H H 1 . -0.5 . . . . . . . . . . . . . . 16949 1 33 DHN . 1 1 49 49 SER N N 15 . . 1 1 49 49 SER H H 1 . 5 . . . . . . . . . . . . . . 16949 1 34 DHN . 1 1 51 51 ALA N N 15 . . 1 1 51 51 ALA H H 1 . 2.3 . . . . . . . . . . . . . . 16949 1 35 DHN . 1 1 52 52 ALA N N 15 . . 1 1 52 52 ALA H H 1 . 2.3 . . . . . . . . . . . . . . 16949 1 36 DHN . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . 2.1 . . . . . . . . . . . . . . 16949 1 37 DHN . 1 1 55 55 GLY N N 15 . . 1 1 55 55 GLY H H 1 . -3.9 . . . . . . . . . . . . . . 16949 1 38 DHN . 1 1 56 56 LEU N N 15 . . 1 1 56 56 LEU H H 1 . 3 . . . . . . . . . . . . . . 16949 1 39 DHN . 1 1 57 57 GLU N N 15 . . 1 1 57 57 GLU H H 1 . -6.2 . . . . . . . . . . . . . . 16949 1 40 DHN . 1 1 58 58 GLU N N 15 . . 1 1 58 58 GLU H H 1 . 2.6 . . . . . . . . . . . . . . 16949 1 41 DHN . 1 1 59 59 GLY N N 15 . . 1 1 59 59 GLY H H 1 . 2.8 . . . . . . . . . . . . . . 16949 1 42 DHN . 1 1 61 61 GLN N N 15 . . 1 1 61 61 GLN H H 1 . 3.7 . . . . . . . . . . . . . . 16949 1 43 DHN . 1 1 62 62 ILE N N 15 . . 1 1 62 62 ILE H H 1 . 1.9 . . . . . . . . . . . . . . 16949 1 44 DHN . 1 1 63 63 LEU N N 15 . . 1 1 63 63 LEU H H 1 . -2.1 . . . . . . . . . . . . . . 16949 1 45 DHN . 1 1 65 65 VAL N N 15 . . 1 1 65 65 VAL H H 1 . -5.9 . . . . . . . . . . . . . . 16949 1 46 DHN . 1 1 66 66 ASN N N 15 . . 1 1 66 66 ASN H H 1 . -4.6 . . . . . . . . . . . . . . 16949 1 47 DHN . 1 1 68 68 VAL N N 15 . . 1 1 68 68 VAL H H 1 . -7.3 . . . . . . . . . . . . . . 16949 1 48 DHN . 1 1 69 69 ASP N N 15 . . 1 1 69 69 ASP H H 1 . -4.6 . . . . . . . . . . . . . . 16949 1 49 DHN . 1 1 70 70 PHE N N 15 . . 1 1 70 70 PHE H H 1 . 0.9 . . . . . . . . . . . . . . 16949 1 50 DHN . 1 1 71 71 THR N N 15 . . 1 1 71 71 THR H H 1 . 1.3 . . . . . . . . . . . . . . 16949 1 51 DHN . 1 1 72 72 ASN N N 15 . . 1 1 72 72 ASN H H 1 . 3.5 . . . . . . . . . . . . . . 16949 1 52 DHN . 1 1 74 74 ILE N N 15 . . 1 1 74 74 ILE H H 1 . 0.2 . . . . . . . . . . . . . . 16949 1 53 DHN . 1 1 75 75 ARG N N 15 . . 1 1 75 75 ARG H H 1 . 3.9 . . . . . . . . . . . . . . 16949 1 54 DHN . 1 1 76 76 GLU N N 15 . . 1 1 76 76 GLU H H 1 . 1.5 . . . . . . . . . . . . . . 16949 1 55 DHN . 1 1 77 77 GLU N N 15 . . 1 1 77 77 GLU H H 1 . 2.9 . . . . . . . . . . . . . . 16949 1 56 DHN . 1 1 78 78 ALA N N 15 . . 1 1 78 78 ALA H H 1 . 4.7 . . . . . . . . . . . . . . 16949 1 57 DHN . 1 1 79 79 VAL N N 15 . . 1 1 79 79 VAL H H 1 . 2.4 . . . . . . . . . . . . . . 16949 1 58 DHN . 1 1 80 80 LEU N N 15 . . 1 1 80 80 LEU H H 1 . -0.1 . . . . . . . . . . . . . . 16949 1 59 DHN . 1 1 81 81 PHE N N 15 . . 1 1 81 81 PHE H H 1 . 4 . . . . . . . . . . . . . . 16949 1 60 DHN . 1 1 82 82 LEU N N 15 . . 1 1 82 82 LEU H H 1 . 4.4 . . . . . . . . . . . . . . 16949 1 61 DHN . 1 1 84 84 ASP N N 15 . . 1 1 84 84 ASP H H 1 . 1.3 . . . . . . . . . . . . . . 16949 1 62 DHN . 1 1 85 85 LEU N N 15 . . 1 1 85 85 LEU H H 1 . 4.6 . . . . . . . . . . . . . . 16949 1 63 DHN . 1 1 87 87 LYS N N 15 . . 1 1 87 87 LYS H H 1 . 2.7 . . . . . . . . . . . . . . 16949 1 64 DHN . 1 1 88 88 GLY N N 15 . . 1 1 88 88 GLY H H 1 . 2.9 . . . . . . . . . . . . . . 16949 1 65 DHN . 1 1 89 89 GLU N N 15 . . 1 1 89 89 GLU H H 1 . 2.1 . . . . . . . . . . . . . . 16949 1 66 DHN . 1 1 90 90 GLU N N 15 . . 1 1 90 90 GLU H H 1 . 1.8 . . . . . . . . . . . . . . 16949 1 67 DHN . 1 1 91 91 VAL N N 15 . . 1 1 91 91 VAL H H 1 . -7.1 . . . . . . . . . . . . . . 16949 1 68 DHN . 1 1 92 92 THR N N 15 . . 1 1 92 92 THR H H 1 . -3.5 . . . . . . . . . . . . . . 16949 1 69 DHN . 1 1 93 93 ILE N N 15 . . 1 1 93 93 ILE H H 1 . -4.3 . . . . . . . . . . . . . . 16949 1 70 DHN . 1 1 94 94 LEU N N 15 . . 1 1 94 94 LEU H H 1 . -1.6 . . . . . . . . . . . . . . 16949 1 71 DHN . 1 1 95 95 ALA N N 15 . . 1 1 95 95 ALA H H 1 . -0.1 . . . . . . . . . . . . . . 16949 1 72 DHN . 1 1 96 96 GLN N N 15 . . 1 1 96 96 GLN H H 1 . 1.8 . . . . . . . . . . . . . . 16949 1 73 DHN . 1 1 97 97 LYS N N 15 . . 1 1 97 97 LYS H H 1 . 2 . . . . . . . . . . . . . . 16949 1 74 DHN . 1 1 98 98 LYS N N 15 . . 1 1 98 98 LYS H H 1 . 0 . . . . . . . . . . . . . . 16949 1 75 DHN . 1 1 99 99 LYS N N 15 . . 1 1 99 99 LYS H H 1 . 2.2 . . . . . . . . . . . . . . 16949 1 76 DHN . 1 1 101 101 VAL N N 15 . . 1 1 101 101 VAL H H 1 . 4.1 . . . . . . . . . . . . . . 16949 1 77 DHN . 1 1 102 102 TYR N N 15 . . 1 1 102 102 TYR H H 1 . 3.4 . . . . . . . . . . . . . . 16949 1 78 DHN . 1 1 103 103 ARG N N 15 . . 1 1 103 103 ARG H H 1 . 2.1 . . . . . . . . . . . . . . 16949 1 79 DHN . 1 1 107 107 GLU N N 15 . . 1 1 107 107 GLU H H 1 . -1.7 . . . . . . . . . . . . . . 16949 1 80 DHN . 1 1 108 108 SER N N 15 . . 1 1 108 108 SER H H 1 . 0.7 . . . . . . . . . . . . . . 16949 1 81 DHN . 1 1 109 109 ASP N N 15 . . 1 1 109 109 ASP H H 1 . -0.7 . . . . . . . . . . . . . . 16949 1 82 DHN . 1 1 110 110 VAL N N 15 . . 1 1 110 110 VAL H H 1 . -1.3 . . . . . . . . . . . . . . 16949 1 83 DHN . 1 1 111 111 GLY N N 15 . . 1 1 111 111 GLY H H 1 . -0.2 . . . . . . . . . . . . . . 16949 1 84 DHN . 1 1 112 112 ASP N N 15 . . 1 1 112 112 ASP H H 1 . -0.8 . . . . . . . . . . . . . . 16949 1 85 DHN . 1 1 113 113 SER N N 15 . . 1 1 113 113 SER H H 1 . -0.1 . . . . . . . . . . . . . . 16949 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 16949 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.133 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'in Pf1 phage' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 16949 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 10 10 ASP N N 15 . . 1 1 10 10 ASP H H 1 . 0.7 . . . . . . . . . . . . . . 16949 2 2 DHN . 1 1 11 11 GLY N N 15 . . 1 1 11 11 GLY H H 1 . -0.1 . . . . . . . . . . . . . . 16949 2 3 DHN . 1 1 12 12 ILE N N 15 . . 1 1 12 12 ILE H H 1 . -1.2 . . . . . . . . . . . . . . 16949 2 4 DHN . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . -0.4 . . . . . . . . . . . . . . 16949 2 5 DHN . 1 1 14 14 ARG N N 15 . . 1 1 14 14 ARG H H 1 . -2.6 . . . . . . . . . . . . . . 16949 2 6 DHN . 1 1 18 18 LYS N N 15 . . 1 1 18 18 LYS H H 1 . 0.5 . . . . . . . . . . . . . . 16949 2 7 DHN . 1 1 19 19 LEU N N 15 . . 1 1 19 19 LEU H H 1 . 0.4 . . . . . . . . . . . . . . 16949 2 8 DHN . 1 1 20 20 VAL N N 15 . . 1 1 20 20 VAL H H 1 . 6.7 . . . . . . . . . . . . . . 16949 2 9 DHN . 1 1 21 21 LYS N N 15 . . 1 1 21 21 LYS H H 1 . 5.8 . . . . . . . . . . . . . . 16949 2 10 DHN . 1 1 22 22 PHE N N 15 . . 1 1 22 22 PHE H H 1 . 9.3 . . . . . . . . . . . . . . 16949 2 11 DHN . 1 1 23 23 ARG N N 15 . . 1 1 23 23 ARG H H 1 . 9.3 . . . . . . . . . . . . . . 16949 2 12 DHN . 1 1 24 24 LYS N N 15 . . 1 1 24 24 LYS H H 1 . 8.2 . . . . . . . . . . . . . . 16949 2 13 DHN . 1 1 25 25 GLY N N 15 . . 1 1 25 25 GLY H H 1 . 3.3 . . . . . . . . . . . . . . 16949 2 14 DHN . 1 1 27 27 SER N N 15 . . 1 1 27 27 SER H H 1 . 1.6 . . . . . . . . . . . . . . 16949 2 15 DHN . 1 1 30 30 LEU N N 15 . . 1 1 30 30 LEU H H 1 . 3.2 . . . . . . . . . . . . . . 16949 2 16 DHN . 1 1 31 31 ARG N N 15 . . 1 1 31 31 ARG H H 1 . -1.6 . . . . . . . . . . . . . . 16949 2 17 DHN . 1 1 32 32 LEU N N 15 . . 1 1 32 32 LEU H H 1 . -10.6 . . . . . . . . . . . . . . 16949 2 18 DHN . 1 1 34 34 GLY N N 15 . . 1 1 34 34 GLY H H 1 . -3.8 . . . . . . . . . . . . . . 16949 2 19 DHN . 1 1 35 35 GLY N N 15 . . 1 1 35 35 GLY H H 1 . -11.9 . . . . . . . . . . . . . . 16949 2 20 DHN . 1 1 36 36 ASN N N 15 . . 1 1 36 36 ASN H H 1 . -5 . . . . . . . . . . . . . . 16949 2 21 DHN . 1 1 37 37 ASP N N 15 . . 1 1 37 37 ASP H H 1 . -3.7 . . . . . . . . . . . . . . 16949 2 22 DHN . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . -11.7 . . . . . . . . . . . . . . 16949 2 23 DHN . 1 1 39 39 GLY N N 15 . . 1 1 39 39 GLY H H 1 . -3.7 . . . . . . . . . . . . . . 16949 2 24 DHN . 1 1 40 40 ILE N N 15 . . 1 1 40 40 ILE H H 1 . -4.4 . . . . . . . . . . . . . . 16949 2 25 DHN . 1 1 41 41 PHE N N 15 . . 1 1 41 41 PHE H H 1 . -8.8 . . . . . . . . . . . . . . 16949 2 26 DHN . 1 1 42 42 VAL N N 15 . . 1 1 42 42 VAL H H 1 . -15.3 . . . . . . . . . . . . . . 16949 2 27 DHN . 1 1 43 43 ALA N N 15 . . 1 1 43 43 ALA H H 1 . 0 . . . . . . . . . . . . . . 16949 2 28 DHN . 1 1 44 44 GLY N N 15 . . 1 1 44 44 GLY H H 1 . 8.1 . . . . . . . . . . . . . . 16949 2 29 DHN . 1 1 45 45 VAL N N 15 . . 1 1 45 45 VAL H H 1 . 8.6 . . . . . . . . . . . . . . 16949 2 30 DHN . 1 1 46 46 LEU N N 15 . . 1 1 46 46 LEU H H 1 . 9.6 . . . . . . . . . . . . . . 16949 2 31 DHN . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . -3.9 . . . . . . . . . . . . . . 16949 2 32 DHN . 1 1 48 48 ASP N N 15 . . 1 1 48 48 ASP H H 1 . -8.3 . . . . . . . . . . . . . . 16949 2 33 DHN . 1 1 49 49 SER N N 15 . . 1 1 49 49 SER H H 1 . 2.9 . . . . . . . . . . . . . . 16949 2 34 DHN . 1 1 51 51 ALA N N 15 . . 1 1 51 51 ALA H H 1 . -12.9 . . . . . . . . . . . . . . 16949 2 35 DHN . 1 1 52 52 ALA N N 15 . . 1 1 52 52 ALA H H 1 . -13.5 . . . . . . . . . . . . . . 16949 2 36 DHN . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . -9.1 . . . . . . . . . . . . . . 16949 2 37 DHN . 1 1 55 55 GLY N N 15 . . 1 1 55 55 GLY H H 1 . -7.2 . . . . . . . . . . . . . . 16949 2 38 DHN . 1 1 56 56 LEU N N 15 . . 1 1 56 56 LEU H H 1 . -4.3 . . . . . . . . . . . . . . 16949 2 39 DHN . 1 1 57 57 GLU N N 15 . . 1 1 57 57 GLU H H 1 . 0 . . . . . . . . . . . . . . 16949 2 40 DHN . 1 1 58 58 GLU N N 15 . . 1 1 58 58 GLU H H 1 . 2.5 . . . . . . . . . . . . . . 16949 2 41 DHN . 1 1 59 59 GLY N N 15 . . 1 1 59 59 GLY H H 1 . -7.4 . . . . . . . . . . . . . . 16949 2 42 DHN . 1 1 61 61 GLN N N 15 . . 1 1 61 61 GLN H H 1 . -14.5 . . . . . . . . . . . . . . 16949 2 43 DHN . 1 1 62 62 ILE N N 15 . . 1 1 62 62 ILE H H 1 . -4.6 . . . . . . . . . . . . . . 16949 2 44 DHN . 1 1 63 63 LEU N N 15 . . 1 1 63 63 LEU H H 1 . 5.2 . . . . . . . . . . . . . . 16949 2 45 DHN . 1 1 65 65 VAL N N 15 . . 1 1 65 65 VAL H H 1 . 10.9 . . . . . . . . . . . . . . 16949 2 46 DHN . 1 1 66 66 ASN N N 15 . . 1 1 66 66 ASN H H 1 . 8.8 . . . . . . . . . . . . . . 16949 2 47 DHN . 1 1 68 68 VAL N N 15 . . 1 1 68 68 VAL H H 1 . 6.7 . . . . . . . . . . . . . . 16949 2 48 DHN . 1 1 69 69 ASP N N 15 . . 1 1 69 69 ASP H H 1 . 10.2 . . . . . . . . . . . . . . 16949 2 49 DHN . 1 1 70 70 PHE N N 15 . . 1 1 70 70 PHE H H 1 . -6.4 . . . . . . . . . . . . . . 16949 2 50 DHN . 1 1 71 71 THR N N 15 . . 1 1 71 71 THR H H 1 . 2.9 . . . . . . . . . . . . . . 16949 2 51 DHN . 1 1 72 72 ASN N N 15 . . 1 1 72 72 ASN H H 1 . 4.8 . . . . . . . . . . . . . . 16949 2 52 DHN . 1 1 74 74 ILE N N 15 . . 1 1 74 74 ILE H H 1 . 7 . . . . . . . . . . . . . . 16949 2 53 DHN . 1 1 75 75 ARG N N 15 . . 1 1 75 75 ARG H H 1 . 3.9 . . . . . . . . . . . . . . 16949 2 54 DHN . 1 1 76 76 GLU N N 15 . . 1 1 76 76 GLU H H 1 . 5.1 . . . . . . . . . . . . . . 16949 2 55 DHN . 1 1 77 77 GLU N N 15 . . 1 1 77 77 GLU H H 1 . -2.4 . . . . . . . . . . . . . . 16949 2 56 DHN . 1 1 78 78 ALA N N 15 . . 1 1 78 78 ALA H H 1 . 4.3 . . . . . . . . . . . . . . 16949 2 57 DHN . 1 1 79 79 VAL N N 15 . . 1 1 79 79 VAL H H 1 . 5 . . . . . . . . . . . . . . 16949 2 58 DHN . 1 1 80 80 LEU N N 15 . . 1 1 80 80 LEU H H 1 . 4.8 . . . . . . . . . . . . . . 16949 2 59 DHN . 1 1 81 81 PHE N N 15 . . 1 1 81 81 PHE H H 1 . 1.9 . . . . . . . . . . . . . . 16949 2 60 DHN . 1 1 82 82 LEU N N 15 . . 1 1 82 82 LEU H H 1 . 4.3 . . . . . . . . . . . . . . 16949 2 61 DHN . 1 1 84 84 ASP N N 15 . . 1 1 84 84 ASP H H 1 . 1.2 . . . . . . . . . . . . . . 16949 2 62 DHN . 1 1 85 85 LEU N N 15 . . 1 1 85 85 LEU H H 1 . 5.4 . . . . . . . . . . . . . . 16949 2 63 DHN . 1 1 87 87 LYS N N 15 . . 1 1 87 87 LYS H H 1 . -9.3 . . . . . . . . . . . . . . 16949 2 64 DHN . 1 1 88 88 GLY N N 15 . . 1 1 88 88 GLY H H 1 . 7.5 . . . . . . . . . . . . . . 16949 2 65 DHN . 1 1 89 89 GLU N N 15 . . 1 1 89 89 GLU H H 1 . -3.6 . . . . . . . . . . . . . . 16949 2 66 DHN . 1 1 90 90 GLU N N 15 . . 1 1 90 90 GLU H H 1 . 6.5 . . . . . . . . . . . . . . 16949 2 67 DHN . 1 1 91 91 VAL N N 15 . . 1 1 91 91 VAL H H 1 . 10.5 . . . . . . . . . . . . . . 16949 2 68 DHN . 1 1 92 92 THR N N 15 . . 1 1 92 92 THR H H 1 . 7.5 . . . . . . . . . . . . . . 16949 2 69 DHN . 1 1 93 93 ILE N N 15 . . 1 1 93 93 ILE H H 1 . 7.3 . . . . . . . . . . . . . . 16949 2 70 DHN . 1 1 94 94 LEU N N 15 . . 1 1 94 94 LEU H H 1 . 1.3 . . . . . . . . . . . . . . 16949 2 71 DHN . 1 1 95 95 ALA N N 15 . . 1 1 95 95 ALA H H 1 . -0.9 . . . . . . . . . . . . . . 16949 2 72 DHN . 1 1 96 96 GLN N N 15 . . 1 1 96 96 GLN H H 1 . -8.9 . . . . . . . . . . . . . . 16949 2 73 DHN . 1 1 97 97 LYS N N 15 . . 1 1 97 97 LYS H H 1 . -8.3 . . . . . . . . . . . . . . 16949 2 74 DHN . 1 1 98 98 LYS N N 15 . . 1 1 98 98 LYS H H 1 . -12 . . . . . . . . . . . . . . 16949 2 75 DHN . 1 1 99 99 LYS N N 15 . . 1 1 99 99 LYS H H 1 . -3.3 . . . . . . . . . . . . . . 16949 2 76 DHN . 1 1 101 101 VAL N N 15 . . 1 1 101 101 VAL H H 1 . 1.6 . . . . . . . . . . . . . . 16949 2 77 DHN . 1 1 102 102 TYR N N 15 . . 1 1 102 102 TYR H H 1 . -1.7 . . . . . . . . . . . . . . 16949 2 78 DHN . 1 1 103 103 ARG N N 15 . . 1 1 103 103 ARG H H 1 . -9.2 . . . . . . . . . . . . . . 16949 2 79 DHN . 1 1 107 107 GLU N N 15 . . 1 1 107 107 GLU H H 1 . -4.7 . . . . . . . . . . . . . . 16949 2 80 DHN . 1 1 108 108 SER N N 15 . . 1 1 108 108 SER H H 1 . 1.1 . . . . . . . . . . . . . . 16949 2 81 DHN . 1 1 109 109 ASP N N 15 . . 1 1 109 109 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 16949 2 82 DHN . 1 1 110 110 VAL N N 15 . . 1 1 110 110 VAL H H 1 . -0.9 . . . . . . . . . . . . . . 16949 2 83 DHN . 1 1 111 111 GLY N N 15 . . 1 1 111 111 GLY H H 1 . -0.1 . . . . . . . . . . . . . . 16949 2 84 DHN . 1 1 112 112 ASP N N 15 . . 1 1 112 112 ASP H H 1 . -0.5 . . . . . . . . . . . . . . 16949 2 85 DHN . 1 1 113 113 SER N N 15 . . 1 1 113 113 SER H H 1 . -0.3 . . . . . . . . . . . . . . 16949 2 stop_ save_