data_18785 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18785 _Entry.Title ; Erbin PDZ Domain (Wild Type) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-12 _Entry.Accession_date 2012-10-12 _Entry.Last_release_date 2013-01-29 _Entry.Original_release_date 2013-01-29 _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 Colin Smith . A. . 18785 2 Mark Kelly . JS . 18785 3 Tanja Kortemme . . . 18785 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18785 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 18785 '15N chemical shifts' 111 18785 '1H chemical shifts' 111 18785 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 . . 2013-01-29 2012-10-12 original author . 18785 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18786 'Erbin PDZ S47' 18785 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18785 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23159126 _Citation.Full_citation . _Citation.Title 'Design of a phosphorylatable PDZ domain with Peptide-specific affinity changes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 21 _Citation.Journal_issue 1 _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 54 _Citation.Page_last 64 _Citation.Year 2013 _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 Colin Smith . A. . 18785 1 2 Catherine Shi . A. . 18785 1 3 Matthew Chroust . K. . 18785 1 4 Thomas Bliska . E. . 18785 1 5 Mark Kelly . J.S. . 18785 1 6 Matthew Jacobson . P. . 18785 1 7 Tanja Kortemme . . . 18785 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18785 _Assembly.ID 1 _Assembly.Name 'Erbin PDZ WT' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Erbin_PDZ_WT 1 $Erbin_PDZ_WT A . yes native yes no . . . 18785 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Erbin_PDZ_WT _Entity.Sf_category entity _Entity.Sf_framecode Erbin_PDZ_WT _Entity.Entry_ID 18785 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Erbin_PDZ_WT _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 ; AHHHHHHSAALEVLFQGPGS EFHELAKQEIRVRVEKDPEL GFSISGGVGGRGNPFRPDDD GIFVTRVQPEGPASKLLQPG DKIIQANGYSFINIEHGQAV SLLKTFQNTVELIIVREVSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 120 _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 BMRB 18786 . Erbin_PDZ_S47 . . . . . 100.00 120 97.50 97.50 2.40e-76 . . . . 18785 1 2 no PDB 1MFG . "The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor" . . . . . 76.67 95 100.00 100.00 1.43e-57 . . . . 18785 1 3 no PDB 1MFL . "The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor" . . . . . 76.67 95 100.00 100.00 1.43e-57 . . . . 18785 1 4 no PDB 1N7T . "Erbin Pdz Domain Bound To A Phage-Derived Peptide" . . . . . 81.67 103 100.00 100.00 5.00e-62 . . . . 18785 1 5 no PDB 2H3L . "Crystal Structure Of Erbin Pdz" . . . . . 81.67 103 100.00 100.00 5.00e-62 . . . . 18785 1 6 no PDB 2QBW . "The Crystal Structure Of Pdz-Fibronectin Fusion Protein" . . . . . 67.50 195 100.00 100.00 1.78e-49 . . . . 18785 1 7 no PDB 3CH8 . "The Crystal Structure Of Pdz-Fibronectin Fusion Protein" . . . . . 68.33 195 98.78 98.78 2.99e-49 . . . . 18785 1 8 no DBJ BAA86539 . "KIAA1225 protein [Homo sapiens]" . . . . . 81.67 1371 100.00 100.00 2.29e-57 . . . . 18785 1 9 no DBJ BAC26267 . "unnamed protein product [Mus musculus]" . . . . . 81.67 1143 96.94 97.96 3.05e-55 . . . . 18785 1 10 no DBJ BAC34742 . "unnamed protein product [Mus musculus]" . . . . . 81.67 421 96.94 97.96 1.02e-57 . . . . 18785 1 11 no DBJ BAC65755 . "mKIAA1225 protein [Mus musculus]" . . . . . 81.67 1401 96.94 97.96 4.37e-55 . . . . 18785 1 12 no DBJ BAG10002 . "erbb2 interacting protein [synthetic construct]" . . . . . 81.67 1371 100.00 100.00 2.29e-57 . . . . 18785 1 13 no GB AAF77047 . "erbb2-interacting protein ERBIN [Mus musculus]" . . . . . 81.67 495 96.94 97.96 4.38e-57 . . . . 18785 1 14 no GB AAF77048 . "erbb2-interacting protein ERBIN [Homo sapiens]" . . . . . 81.67 1371 100.00 100.00 2.29e-57 . . . . 18785 1 15 no GB AAH05691 . "Erbb2ip protein, partial [Mus musculus]" . . . . . 81.67 243 96.94 97.96 9.13e-59 . . . . 18785 1 16 no GB AAH28256 . "Erbb2ip protein, partial [Mus musculus]" . . . . . 81.67 730 96.94 97.96 1.19e-55 . . . . 18785 1 17 no GB AAI15013 . "Erbb2 interacting protein [Homo sapiens]" . . . . . 81.67 1371 98.98 100.00 7.74e-57 . . . . 18785 1 18 no REF NP_001005868 . "protein LAP2 isoform 1 [Mus musculus]" . . . . . 81.67 1450 96.94 97.96 6.73e-55 . . . . 18785 1 19 no REF NP_001006600 . "protein LAP2 isoform 7 [Homo sapiens]" . . . . . 77.50 1302 97.85 100.00 2.41e-51 . . . . 18785 1 20 no REF NP_001193082 . "protein LAP2 [Bos taurus]" . . . . . 81.67 1372 97.96 100.00 2.78e-56 . . . . 18785 1 21 no REF NP_001240626 . "protein LAP2 isoform 1 [Homo sapiens]" . . . . . 81.67 1412 100.00 100.00 2.99e-57 . . . . 18785 1 22 no REF NP_001240628 . "protein LAP2 isoform 8 [Homo sapiens]" . . . . . 81.67 1419 100.00 100.00 3.36e-57 . . . . 18785 1 23 no SP Q80TH2 . "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" . . . . . 81.67 1402 96.94 97.96 1.27e-53 . . . . 18785 1 24 no SP Q96RT1 . "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" . . . . . 81.67 1412 100.00 100.00 2.99e-57 . . . . 18785 1 25 no TPG DAA17975 . "TPA: erbb2 interacting protein isoform 1 [Bos taurus]" . . . . . 81.67 1372 97.96 100.00 2.78e-56 . . . . 18785 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 . ALA . 18785 1 2 . HIS . 18785 1 3 . HIS . 18785 1 4 . HIS . 18785 1 5 . HIS . 18785 1 6 . HIS . 18785 1 7 . HIS . 18785 1 8 -17 SER . 18785 1 9 -16 ALA . 18785 1 10 -15 ALA . 18785 1 11 -14 LEU . 18785 1 12 -13 GLU . 18785 1 13 -12 VAL . 18785 1 14 -11 LEU . 18785 1 15 -10 PHE . 18785 1 16 -9 GLN . 18785 1 17 -8 GLY . 18785 1 18 -7 PRO . 18785 1 19 -6 GLY . 18785 1 20 -5 SER . 18785 1 21 -4 GLU . 18785 1 22 -3 PHE . 18785 1 23 -2 HIS . 18785 1 24 -1 GLU . 18785 1 25 0 LEU . 18785 1 26 1 ALA . 18785 1 27 2 LYS . 18785 1 28 3 GLN . 18785 1 29 4 GLU . 18785 1 30 5 ILE . 18785 1 31 6 ARG . 18785 1 32 7 VAL . 18785 1 33 8 ARG . 18785 1 34 9 VAL . 18785 1 35 10 GLU . 18785 1 36 11 LYS . 18785 1 37 12 ASP . 18785 1 38 13 PRO . 18785 1 39 14 GLU . 18785 1 40 15 LEU . 18785 1 41 16 GLY . 18785 1 42 17 PHE . 18785 1 43 18 SER . 18785 1 44 19 ILE . 18785 1 45 20 SER . 18785 1 46 21 GLY . 18785 1 47 22 GLY . 18785 1 48 23 VAL . 18785 1 49 24 GLY . 18785 1 50 25 GLY . 18785 1 51 26 ARG . 18785 1 52 27 GLY . 18785 1 53 28 ASN . 18785 1 54 29 PRO . 18785 1 55 30 PHE . 18785 1 56 31 ARG . 18785 1 57 32 PRO . 18785 1 58 33 ASP . 18785 1 59 34 ASP . 18785 1 60 35 ASP . 18785 1 61 36 GLY . 18785 1 62 37 ILE . 18785 1 63 38 PHE . 18785 1 64 39 VAL . 18785 1 65 40 THR . 18785 1 66 41 ARG . 18785 1 67 42 VAL . 18785 1 68 43 GLN . 18785 1 69 44 PRO . 18785 1 70 45 GLU . 18785 1 71 46 GLY . 18785 1 72 47 PRO . 18785 1 73 48 ALA . 18785 1 74 49 SER . 18785 1 75 50 LYS . 18785 1 76 51 LEU . 18785 1 77 52 LEU . 18785 1 78 53 GLN . 18785 1 79 54 PRO . 18785 1 80 55 GLY . 18785 1 81 56 ASP . 18785 1 82 57 LYS . 18785 1 83 58 ILE . 18785 1 84 59 ILE . 18785 1 85 60 GLN . 18785 1 86 61 ALA . 18785 1 87 62 ASN . 18785 1 88 63 GLY . 18785 1 89 64 TYR . 18785 1 90 65 SER . 18785 1 91 66 PHE . 18785 1 92 67 ILE . 18785 1 93 68 ASN . 18785 1 94 69 ILE . 18785 1 95 70 GLU . 18785 1 96 71 HIS . 18785 1 97 72 GLY . 18785 1 98 73 GLN . 18785 1 99 74 ALA . 18785 1 100 75 VAL . 18785 1 101 76 SER . 18785 1 102 77 LEU . 18785 1 103 78 LEU . 18785 1 104 79 LYS . 18785 1 105 80 THR . 18785 1 106 81 PHE . 18785 1 107 82 GLN . 18785 1 108 83 ASN . 18785 1 109 84 THR . 18785 1 110 85 VAL . 18785 1 111 86 GLU . 18785 1 112 87 LEU . 18785 1 113 88 ILE . 18785 1 114 89 ILE . 18785 1 115 90 VAL . 18785 1 116 91 ARG . 18785 1 117 92 GLU . 18785 1 118 93 VAL . 18785 1 119 94 SER . 18785 1 120 95 SER . 18785 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18785 1 . HIS 2 2 18785 1 . HIS 3 3 18785 1 . HIS 4 4 18785 1 . HIS 5 5 18785 1 . HIS 6 6 18785 1 . HIS 7 7 18785 1 . SER 8 8 18785 1 . ALA 9 9 18785 1 . ALA 10 10 18785 1 . LEU 11 11 18785 1 . GLU 12 12 18785 1 . VAL 13 13 18785 1 . LEU 14 14 18785 1 . PHE 15 15 18785 1 . GLN 16 16 18785 1 . GLY 17 17 18785 1 . PRO 18 18 18785 1 . GLY 19 19 18785 1 . SER 20 20 18785 1 . GLU 21 21 18785 1 . PHE 22 22 18785 1 . HIS 23 23 18785 1 . GLU 24 24 18785 1 . LEU 25 25 18785 1 . ALA 26 26 18785 1 . LYS 27 27 18785 1 . GLN 28 28 18785 1 . GLU 29 29 18785 1 . ILE 30 30 18785 1 . ARG 31 31 18785 1 . VAL 32 32 18785 1 . ARG 33 33 18785 1 . VAL 34 34 18785 1 . GLU 35 35 18785 1 . LYS 36 36 18785 1 . ASP 37 37 18785 1 . PRO 38 38 18785 1 . GLU 39 39 18785 1 . LEU 40 40 18785 1 . GLY 41 41 18785 1 . PHE 42 42 18785 1 . SER 43 43 18785 1 . ILE 44 44 18785 1 . SER 45 45 18785 1 . GLY 46 46 18785 1 . GLY 47 47 18785 1 . VAL 48 48 18785 1 . GLY 49 49 18785 1 . GLY 50 50 18785 1 . ARG 51 51 18785 1 . GLY 52 52 18785 1 . ASN 53 53 18785 1 . PRO 54 54 18785 1 . PHE 55 55 18785 1 . ARG 56 56 18785 1 . PRO 57 57 18785 1 . ASP 58 58 18785 1 . ASP 59 59 18785 1 . ASP 60 60 18785 1 . GLY 61 61 18785 1 . ILE 62 62 18785 1 . PHE 63 63 18785 1 . VAL 64 64 18785 1 . THR 65 65 18785 1 . ARG 66 66 18785 1 . VAL 67 67 18785 1 . GLN 68 68 18785 1 . PRO 69 69 18785 1 . GLU 70 70 18785 1 . GLY 71 71 18785 1 . PRO 72 72 18785 1 . ALA 73 73 18785 1 . SER 74 74 18785 1 . LYS 75 75 18785 1 . LEU 76 76 18785 1 . LEU 77 77 18785 1 . GLN 78 78 18785 1 . PRO 79 79 18785 1 . GLY 80 80 18785 1 . ASP 81 81 18785 1 . LYS 82 82 18785 1 . ILE 83 83 18785 1 . ILE 84 84 18785 1 . GLN 85 85 18785 1 . ALA 86 86 18785 1 . ASN 87 87 18785 1 . GLY 88 88 18785 1 . TYR 89 89 18785 1 . SER 90 90 18785 1 . PHE 91 91 18785 1 . ILE 92 92 18785 1 . ASN 93 93 18785 1 . ILE 94 94 18785 1 . GLU 95 95 18785 1 . HIS 96 96 18785 1 . GLY 97 97 18785 1 . GLN 98 98 18785 1 . ALA 99 99 18785 1 . VAL 100 100 18785 1 . SER 101 101 18785 1 . LEU 102 102 18785 1 . LEU 103 103 18785 1 . LYS 104 104 18785 1 . THR 105 105 18785 1 . PHE 106 106 18785 1 . GLN 107 107 18785 1 . ASN 108 108 18785 1 . THR 109 109 18785 1 . VAL 110 110 18785 1 . GLU 111 111 18785 1 . LEU 112 112 18785 1 . ILE 113 113 18785 1 . ILE 114 114 18785 1 . VAL 115 115 18785 1 . ARG 116 116 18785 1 . GLU 117 117 18785 1 . VAL 118 118 18785 1 . SER 119 119 18785 1 . SER 120 120 18785 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 18785 _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 $Erbin_PDZ_WT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18785 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 18785 _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 $Erbin_PDZ_WT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-47 . . . . . . 18785 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18785 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphate Buffered Saline (PBS)' _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 'Erbin PDZ WT' '[U-100% 13C; U-100% 15N]' . . 1 $Erbin_PDZ_WT . . 0.6 . . mM 0.3 . . . 18785 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18785 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18785 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 18785 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 18785 1 pressure 1 . atm 18785 1 temperature 300.7 . K 18785 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18785 _Software.ID 1 _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' . . 18785 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18785 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 18785 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18785 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18785 2 'peak picking' 18785 2 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 18785 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18785 _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 . 500 . . . 18785 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 18785 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18785 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18785 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18785 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 18785 _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 external indirect 0.251449530 . . . . . . . . . 18785 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18785 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 18785 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 18785 _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 '3D HNCA' . . . 18785 1 2 '3D HNCACB' . . . 18785 1 3 '3D CBCA(CO)NH' . . . 18785 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 7 7 HIS CA C 13 56.146 0.004 . 1 . . . . -18 HIS CA . 18785 1 2 . 1 1 7 7 HIS CB C 13 30.281 0.142 . 1 . . . . -18 HIS CB . 18785 1 3 . 1 1 8 8 SER H H 1 8.375 0.001 . 1 . . . . -17 SER H . 18785 1 4 . 1 1 8 8 SER CA C 13 58.386 0.036 . 1 . . . . -17 SER CA . 18785 1 5 . 1 1 8 8 SER CB C 13 63.959 0.025 . 1 . . . . -17 SER CB . 18785 1 6 . 1 1 8 8 SER N N 15 117.573 0.017 . 1 . . . . -17 SER N . 18785 1 7 . 1 1 9 9 ALA H H 1 8.470 0.001 . 1 . . . . -16 ALA H . 18785 1 8 . 1 1 9 9 ALA CA C 13 52.764 0.013 . 1 . . . . -16 ALA CA . 18785 1 9 . 1 1 9 9 ALA CB C 13 19.156 0.142 . 1 . . . . -16 ALA CB . 18785 1 10 . 1 1 9 9 ALA N N 15 126.422 0.006 . 1 . . . . -16 ALA N . 18785 1 11 . 1 1 10 10 ALA H H 1 8.215 0.001 . 1 . . . . -15 ALA H . 18785 1 12 . 1 1 10 10 ALA CA C 13 52.761 0.039 . 1 . . . . -15 ALA CA . 18785 1 13 . 1 1 10 10 ALA CB C 13 19.085 0.037 . 1 . . . . -15 ALA CB . 18785 1 14 . 1 1 10 10 ALA N N 15 122.600 0.005 . 1 . . . . -15 ALA N . 18785 1 15 . 1 1 11 11 LEU H H 1 7.971 0.001 . 1 . . . . -14 LEU H . 18785 1 16 . 1 1 11 11 LEU CA C 13 55.340 0.009 . 1 . . . . -14 LEU CA . 18785 1 17 . 1 1 11 11 LEU CB C 13 42.621 0.021 . 1 . . . . -14 LEU CB . 18785 1 18 . 1 1 11 11 LEU N N 15 120.119 0.007 . 1 . . . . -14 LEU N . 18785 1 19 . 1 1 12 12 GLU H H 1 8.352 0.001 . 1 . . . . -13 GLU H . 18785 1 20 . 1 1 12 12 GLU CA C 13 56.677 0.024 . 1 . . . . -13 GLU CA . 18785 1 21 . 1 1 12 12 GLU CB C 13 30.570 0.142 . 1 . . . . -13 GLU CB . 18785 1 22 . 1 1 12 12 GLU N N 15 121.886 0.005 . 1 . . . . -13 GLU N . 18785 1 23 . 1 1 13 13 VAL H H 1 8.145 0.005 . 1 . . . . -12 VAL H . 18785 1 24 . 1 1 13 13 VAL CA C 13 62.757 0.034 . 1 . . . . -12 VAL CA . 18785 1 25 . 1 1 13 13 VAL CB C 13 32.345 0.010 . 1 . . . . -12 VAL CB . 18785 1 26 . 1 1 13 13 VAL N N 15 121.749 0.051 . 1 . . . . -12 VAL N . 18785 1 27 . 1 1 14 14 LEU H H 1 8.294 0.001 . 1 . . . . -11 LEU H . 18785 1 28 . 1 1 14 14 LEU CA C 13 55.191 0.024 . 1 . . . . -11 LEU CA . 18785 1 29 . 1 1 14 14 LEU CB C 13 42.404 0.022 . 1 . . . . -11 LEU CB . 18785 1 30 . 1 1 14 14 LEU N N 15 125.764 0.013 . 1 . . . . -11 LEU N . 18785 1 31 . 1 1 15 15 PHE H H 1 8.228 0.001 . 1 . . . . -10 PHE H . 18785 1 32 . 1 1 15 15 PHE CA C 13 57.848 0.015 . 1 . . . . -10 PHE CA . 18785 1 33 . 1 1 15 15 PHE CB C 13 39.782 0.078 . 1 . . . . -10 PHE CB . 18785 1 34 . 1 1 15 15 PHE N N 15 120.941 0.014 . 1 . . . . -10 PHE N . 18785 1 35 . 1 1 16 16 GLN H H 1 8.270 0.001 . 1 . . . . -9 GLN H . 18785 1 36 . 1 1 16 16 GLN CA C 13 55.410 0.137 . 1 . . . . -9 GLN CA . 18785 1 37 . 1 1 16 16 GLN CB C 13 29.948 0.004 . 1 . . . . -9 GLN CB . 18785 1 38 . 1 1 16 16 GLN N N 15 123.073 0.037 . 1 . . . . -9 GLN N . 18785 1 39 . 1 1 17 17 GLY H H 1 7.880 0.001 . 1 . . . . -8 GLY H . 18785 1 40 . 1 1 17 17 GLY CA C 13 44.674 0.011 . 1 . . . . -8 GLY CA . 18785 1 41 . 1 1 17 17 GLY N N 15 109.815 0.012 . 1 . . . . -8 GLY N . 18785 1 42 . 1 1 18 18 PRO CA C 13 63.678 0.026 . 1 . . . . -7 PRO CA . 18785 1 43 . 1 1 18 18 PRO CB C 13 32.089 0.015 . 1 . . . . -7 PRO CB . 18785 1 44 . 1 1 19 19 GLY H H 1 8.668 0.001 . 1 . . . . -6 GLY H . 18785 1 45 . 1 1 19 19 GLY CA C 13 45.414 0.010 . 1 . . . . -6 GLY CA . 18785 1 46 . 1 1 19 19 GLY N N 15 110.151 0.007 . 1 . . . . -6 GLY N . 18785 1 47 . 1 1 20 20 SER H H 1 8.398 0.001 . 1 . . . . -5 SER H . 18785 1 48 . 1 1 20 20 SER CA C 13 58.834 0.025 . 1 . . . . -5 SER CA . 18785 1 49 . 1 1 20 20 SER CB C 13 64.057 0.142 . 1 . . . . -5 SER CB . 18785 1 50 . 1 1 20 20 SER N N 15 115.646 0.017 . 1 . . . . -5 SER N . 18785 1 51 . 1 1 21 21 GLU H H 1 8.628 0.001 . 1 . . . . -4 GLU H . 18785 1 52 . 1 1 21 21 GLU CA C 13 56.913 0.024 . 1 . . . . -4 GLU CA . 18785 1 53 . 1 1 21 21 GLU CB C 13 29.957 0.087 . 1 . . . . -4 GLU CB . 18785 1 54 . 1 1 21 21 GLU N N 15 122.541 0.024 . 1 . . . . -4 GLU N . 18785 1 55 . 1 1 22 22 PHE H H 1 8.165 0.001 . 1 . . . . -3 PHE H . 18785 1 56 . 1 1 22 22 PHE CA C 13 57.848 0.137 . 1 . . . . -3 PHE CA . 18785 1 57 . 1 1 22 22 PHE CB C 13 39.449 0.142 . 1 . . . . -3 PHE CB . 18785 1 58 . 1 1 22 22 PHE N N 15 120.758 0.041 . 1 . . . . -3 PHE N . 18785 1 59 . 1 1 23 23 HIS H H 1 8.135 0.001 . 1 . . . . -2 HIS H . 18785 1 60 . 1 1 23 23 HIS CA C 13 55.551 0.005 . 1 . . . . -2 HIS CA . 18785 1 61 . 1 1 23 23 HIS CB C 13 29.898 0.142 . 1 . . . . -2 HIS CB . 18785 1 62 . 1 1 23 23 HIS N N 15 121.072 0.016 . 1 . . . . -2 HIS N . 18785 1 63 . 1 1 24 24 GLU H H 1 8.350 0.013 . 1 . . . . -1 GLU H . 18785 1 64 . 1 1 24 24 GLU CA C 13 56.546 0.079 . 1 . . . . -1 GLU CA . 18785 1 65 . 1 1 24 24 GLU CB C 13 30.434 0.027 . 1 . . . . -1 GLU CB . 18785 1 66 . 1 1 24 24 GLU N N 15 122.271 0.126 . 1 . . . . -1 GLU N . 18785 1 67 . 1 1 25 25 LEU H H 1 8.341 0.001 . 1 . . . . 0 LEU H . 18785 1 68 . 1 1 25 25 LEU CA C 13 55.027 0.020 . 1 . . . . 0 LEU CA . 18785 1 69 . 1 1 25 25 LEU CB C 13 42.541 0.024 . 1 . . . . 0 LEU CB . 18785 1 70 . 1 1 25 25 LEU N N 15 123.734 0.026 . 1 . . . . 0 LEU N . 18785 1 71 . 1 1 26 26 ALA H H 1 8.450 0.001 . 1 . . . . 1 ALA H . 18785 1 72 . 1 1 26 26 ALA CA C 13 52.108 0.017 . 1 . . . . 1 ALA CA . 18785 1 73 . 1 1 26 26 ALA CB C 13 19.773 0.011 . 1 . . . . 1 ALA CB . 18785 1 74 . 1 1 26 26 ALA N N 15 125.200 0.009 . 1 . . . . 1 ALA N . 18785 1 75 . 1 1 27 27 LYS H H 1 8.214 0.001 . 1 . . . . 2 LYS H . 18785 1 76 . 1 1 27 27 LYS CA C 13 55.842 0.019 . 1 . . . . 2 LYS CA . 18785 1 77 . 1 1 27 27 LYS CB C 13 34.248 0.025 . 1 . . . . 2 LYS CB . 18785 1 78 . 1 1 27 27 LYS N N 15 119.107 0.026 . 1 . . . . 2 LYS N . 18785 1 79 . 1 1 28 28 GLN H H 1 8.800 0.001 . 1 . . . . 3 GLN H . 18785 1 80 . 1 1 28 28 GLN CA C 13 54.882 0.005 . 1 . . . . 3 GLN CA . 18785 1 81 . 1 1 28 28 GLN CB C 13 31.350 0.001 . 1 . . . . 3 GLN CB . 18785 1 82 . 1 1 28 28 GLN N N 15 120.908 0.006 . 1 . . . . 3 GLN N . 18785 1 83 . 1 1 29 29 GLU H H 1 8.426 0.001 . 1 . . . . 4 GLU H . 18785 1 84 . 1 1 29 29 GLU CA C 13 55.227 0.028 . 1 . . . . 4 GLU CA . 18785 1 85 . 1 1 29 29 GLU CB C 13 31.236 0.038 . 1 . . . . 4 GLU CB . 18785 1 86 . 1 1 29 29 GLU N N 15 123.850 0.023 . 1 . . . . 4 GLU N . 18785 1 87 . 1 1 30 30 ILE H H 1 9.222 0.001 . 1 . . . . 5 ILE H . 18785 1 88 . 1 1 30 30 ILE CA C 13 60.480 0.018 . 1 . . . . 5 ILE CA . 18785 1 89 . 1 1 30 30 ILE CB C 13 41.970 0.142 . 1 . . . . 5 ILE CB . 18785 1 90 . 1 1 30 30 ILE N N 15 125.713 0.009 . 1 . . . . 5 ILE N . 18785 1 91 . 1 1 31 31 ARG H H 1 8.571 0.002 . 1 . . . . 6 ARG H . 18785 1 92 . 1 1 31 31 ARG CA C 13 54.801 0.009 . 1 . . . . 6 ARG CA . 18785 1 93 . 1 1 31 31 ARG CB C 13 31.508 0.038 . 1 . . . . 6 ARG CB . 18785 1 94 . 1 1 31 31 ARG N N 15 126.614 0.048 . 1 . . . . 6 ARG N . 18785 1 95 . 1 1 32 32 VAL H H 1 9.020 0.002 . 1 . . . . 7 VAL H . 18785 1 96 . 1 1 32 32 VAL CA C 13 59.872 0.012 . 1 . . . . 7 VAL CA . 18785 1 97 . 1 1 32 32 VAL CB C 13 35.894 0.009 . 1 . . . . 7 VAL CB . 18785 1 98 . 1 1 32 32 VAL N N 15 122.778 0.014 . 1 . . . . 7 VAL N . 18785 1 99 . 1 1 33 33 ARG H H 1 8.510 0.001 . 1 . . . . 8 ARG H . 18785 1 100 . 1 1 33 33 ARG CA C 13 54.923 0.020 . 1 . . . . 8 ARG CA . 18785 1 101 . 1 1 33 33 ARG CB C 13 32.141 0.003 . 1 . . . . 8 ARG CB . 18785 1 102 . 1 1 33 33 ARG N N 15 125.341 0.013 . 1 . . . . 8 ARG N . 18785 1 103 . 1 1 34 34 VAL H H 1 8.927 0.001 . 1 . . . . 9 VAL H . 18785 1 104 . 1 1 34 34 VAL CA C 13 60.940 0.033 . 1 . . . . 9 VAL CA . 18785 1 105 . 1 1 34 34 VAL CB C 13 34.600 0.009 . 1 . . . . 9 VAL CB . 18785 1 106 . 1 1 34 34 VAL N N 15 123.871 0.022 . 1 . . . . 9 VAL N . 18785 1 107 . 1 1 35 35 GLU H H 1 8.621 0.001 . 1 . . . . 10 GLU H . 18785 1 108 . 1 1 35 35 GLU CA C 13 54.783 0.016 . 1 . . . . 10 GLU CA . 18785 1 109 . 1 1 35 35 GLU CB C 13 29.783 0.004 . 1 . . . . 10 GLU CB . 18785 1 110 . 1 1 35 35 GLU N N 15 127.092 0.014 . 1 . . . . 10 GLU N . 18785 1 111 . 1 1 36 36 LYS H H 1 8.217 0.001 . 1 . . . . 11 LYS H . 18785 1 112 . 1 1 36 36 LYS CA C 13 57.143 0.030 . 1 . . . . 11 LYS CA . 18785 1 113 . 1 1 36 36 LYS CB C 13 31.808 0.027 . 1 . . . . 11 LYS CB . 18785 1 114 . 1 1 36 36 LYS N N 15 123.771 0.019 . 1 . . . . 11 LYS N . 18785 1 115 . 1 1 37 37 ASP H H 1 8.113 0.001 . 1 . . . . 12 ASP H . 18785 1 116 . 1 1 37 37 ASP CA C 13 53.331 0.011 . 1 . . . . 12 ASP CA . 18785 1 117 . 1 1 37 37 ASP CB C 13 43.130 0.142 . 1 . . . . 12 ASP CB . 18785 1 118 . 1 1 37 37 ASP N N 15 123.159 0.021 . 1 . . . . 12 ASP N . 18785 1 119 . 1 1 38 38 PRO CA C 13 64.625 0.137 . 1 . . . . 13 PRO CA . 18785 1 120 . 1 1 38 38 PRO CB C 13 34.181 0.142 . 1 . . . . 13 PRO CB . 18785 1 121 . 1 1 39 39 GLU H H 1 8.237 0.001 . 1 . . . . 14 GLU H . 18785 1 122 . 1 1 39 39 GLU CA C 13 54.991 0.022 . 1 . . . . 14 GLU CA . 18785 1 123 . 1 1 39 39 GLU CB C 13 31.293 0.003 . 1 . . . . 14 GLU CB . 18785 1 124 . 1 1 39 39 GLU N N 15 122.699 0.011 . 1 . . . . 14 GLU N . 18785 1 125 . 1 1 40 40 LEU H H 1 8.502 0.001 . 1 . . . . 15 LEU H . 18785 1 126 . 1 1 40 40 LEU CA C 13 56.944 0.010 . 1 . . . . 15 LEU CA . 18785 1 127 . 1 1 40 40 LEU CB C 13 42.767 0.065 . 1 . . . . 15 LEU CB . 18785 1 128 . 1 1 40 40 LEU N N 15 118.527 0.011 . 1 . . . . 15 LEU N . 18785 1 129 . 1 1 41 41 GLY H H 1 7.938 0.001 . 1 . . . . 16 GLY H . 18785 1 130 . 1 1 41 41 GLY CA C 13 45.747 0.014 . 1 . . . . 16 GLY CA . 18785 1 131 . 1 1 41 41 GLY N N 15 98.031 0.017 . 1 . . . . 16 GLY N . 18785 1 132 . 1 1 42 42 PHE H H 1 7.246 0.001 . 1 . . . . 17 PHE H . 18785 1 133 . 1 1 42 42 PHE CA C 13 56.158 0.021 . 1 . . . . 17 PHE CA . 18785 1 134 . 1 1 42 42 PHE CB C 13 40.784 0.005 . 1 . . . . 17 PHE CB . 18785 1 135 . 1 1 42 42 PHE N N 15 114.554 0.002 . 1 . . . . 17 PHE N . 18785 1 136 . 1 1 43 43 SER H H 1 8.869 0.001 . 1 . . . . 18 SER H . 18785 1 137 . 1 1 43 43 SER CA C 13 56.651 0.018 . 1 . . . . 18 SER CA . 18785 1 138 . 1 1 43 43 SER CB C 13 66.196 0.014 . 1 . . . . 18 SER CB . 18785 1 139 . 1 1 43 43 SER N N 15 115.612 0.032 . 1 . . . . 18 SER N . 18785 1 140 . 1 1 44 44 ILE H H 1 8.786 0.001 . 1 . . . . 19 ILE H . 18785 1 141 . 1 1 44 44 ILE CA C 13 59.055 0.022 . 1 . . . . 19 ILE CA . 18785 1 142 . 1 1 44 44 ILE CB C 13 43.514 0.014 . 1 . . . . 19 ILE CB . 18785 1 143 . 1 1 44 44 ILE N N 15 113.851 0.019 . 1 . . . . 19 ILE N . 18785 1 144 . 1 1 45 45 SER H H 1 9.240 0.001 . 1 . . . . 20 SER H . 18785 1 145 . 1 1 45 45 SER CA C 13 57.656 0.030 . 1 . . . . 20 SER CA . 18785 1 146 . 1 1 45 45 SER CB C 13 66.804 0.021 . 1 . . . . 20 SER CB . 18785 1 147 . 1 1 45 45 SER N N 15 115.755 0.005 . 1 . . . . 20 SER N . 18785 1 148 . 1 1 46 46 GLY H H 1 8.480 0.001 . 1 . . . . 21 GLY H . 18785 1 149 . 1 1 46 46 GLY CA C 13 44.683 0.004 . 1 . . . . 21 GLY CA . 18785 1 150 . 1 1 46 46 GLY N N 15 109.245 0.011 . 1 . . . . 21 GLY N . 18785 1 151 . 1 1 47 47 GLY H H 1 7.317 0.002 . 1 . . . . 22 GLY H . 18785 1 152 . 1 1 47 47 GLY CA C 13 44.204 0.034 . 1 . . . . 22 GLY CA . 18785 1 153 . 1 1 47 47 GLY N N 15 109.376 0.026 . 1 . . . . 22 GLY N . 18785 1 154 . 1 1 48 48 VAL H H 1 8.281 0.001 . 1 . . . . 23 VAL H . 18785 1 155 . 1 1 48 48 VAL CA C 13 64.569 0.025 . 1 . . . . 23 VAL CA . 18785 1 156 . 1 1 48 48 VAL CB C 13 31.768 0.026 . 1 . . . . 23 VAL CB . 18785 1 157 . 1 1 48 48 VAL N N 15 122.213 0.019 . 1 . . . . 23 VAL N . 18785 1 158 . 1 1 49 49 GLY H H 1 9.523 0.001 . 1 . . . . 24 GLY H . 18785 1 159 . 1 1 49 49 GLY CA C 13 45.943 0.020 . 1 . . . . 24 GLY CA . 18785 1 160 . 1 1 49 49 GLY N N 15 117.898 0.011 . 1 . . . . 24 GLY N . 18785 1 161 . 1 1 50 50 GLY H H 1 8.063 0.001 . 1 . . . . 25 GLY H . 18785 1 162 . 1 1 50 50 GLY CA C 13 44.534 0.017 . 1 . . . . 25 GLY CA . 18785 1 163 . 1 1 50 50 GLY N N 15 107.437 0.001 . 1 . . . . 25 GLY N . 18785 1 164 . 1 1 51 51 ARG H H 1 8.601 0.001 . 1 . . . . 26 ARG H . 18785 1 165 . 1 1 51 51 ARG CA C 13 55.845 0.027 . 1 . . . . 26 ARG CA . 18785 1 166 . 1 1 51 51 ARG CB C 13 29.723 0.007 . 1 . . . . 26 ARG CB . 18785 1 167 . 1 1 51 51 ARG N N 15 117.737 0.012 . 1 . . . . 26 ARG N . 18785 1 168 . 1 1 52 52 GLY H H 1 8.328 0.001 . 1 . . . . 27 GLY H . 18785 1 169 . 1 1 52 52 GLY CA C 13 44.813 0.014 . 1 . . . . 27 GLY CA . 18785 1 170 . 1 1 52 52 GLY N N 15 108.461 0.006 . 1 . . . . 27 GLY N . 18785 1 171 . 1 1 53 53 ASN H H 1 8.082 0.001 . 1 . . . . 28 ASN H . 18785 1 172 . 1 1 53 53 ASN CA C 13 51.430 0.026 . 1 . . . . 28 ASN CA . 18785 1 173 . 1 1 53 53 ASN CB C 13 41.126 0.142 . 1 . . . . 28 ASN CB . 18785 1 174 . 1 1 53 53 ASN N N 15 115.150 0.015 . 1 . . . . 28 ASN N . 18785 1 175 . 1 1 54 54 PRO CA C 13 63.574 0.031 . 1 . . . . 29 PRO CA . 18785 1 176 . 1 1 54 54 PRO CB C 13 31.560 0.142 . 1 . . . . 29 PRO CB . 18785 1 177 . 1 1 55 55 PHE H H 1 8.072 0.001 . 1 . . . . 30 PHE H . 18785 1 178 . 1 1 55 55 PHE CA C 13 59.018 0.016 . 1 . . . . 30 PHE CA . 18785 1 179 . 1 1 55 55 PHE CB C 13 39.955 0.016 . 1 . . . . 30 PHE CB . 18785 1 180 . 1 1 55 55 PHE N N 15 119.468 0.016 . 1 . . . . 30 PHE N . 18785 1 181 . 1 1 56 56 ARG H H 1 8.620 0.001 . 1 . . . . 31 ARG H . 18785 1 182 . 1 1 56 56 ARG CA C 13 52.375 0.020 . 1 . . . . 31 ARG CA . 18785 1 183 . 1 1 56 56 ARG CB C 13 31.635 0.142 . 1 . . . . 31 ARG CB . 18785 1 184 . 1 1 56 56 ARG N N 15 119.228 0.011 . 1 . . . . 31 ARG N . 18785 1 185 . 1 1 57 57 PRO CA C 13 64.559 0.024 . 1 . . . . 32 PRO CA . 18785 1 186 . 1 1 57 57 PRO CB C 13 32.227 0.039 . 1 . . . . 32 PRO CB . 18785 1 187 . 1 1 58 58 ASP H H 1 8.527 0.001 . 1 . . . . 33 ASP H . 18785 1 188 . 1 1 58 58 ASP CA C 13 54.072 0.023 . 1 . . . . 33 ASP CA . 18785 1 189 . 1 1 58 58 ASP CB C 13 40.178 0.003 . 1 . . . . 33 ASP CB . 18785 1 190 . 1 1 58 58 ASP N N 15 115.509 0.010 . 1 . . . . 33 ASP N . 18785 1 191 . 1 1 59 59 ASP H H 1 7.777 0.001 . 1 . . . . 34 ASP H . 18785 1 192 . 1 1 59 59 ASP CA C 13 53.472 0.137 . 1 . . . . 34 ASP CA . 18785 1 193 . 1 1 59 59 ASP CB C 13 44.327 0.028 . 1 . . . . 34 ASP CB . 18785 1 194 . 1 1 59 59 ASP N N 15 121.781 0.013 . 1 . . . . 34 ASP N . 18785 1 195 . 1 1 60 60 ASP H H 1 8.549 0.001 . 1 . . . . 35 ASP H . 18785 1 196 . 1 1 60 60 ASP CA C 13 54.628 0.030 . 1 . . . . 35 ASP CA . 18785 1 197 . 1 1 60 60 ASP CB C 13 40.264 0.007 . 1 . . . . 35 ASP CB . 18785 1 198 . 1 1 60 60 ASP N N 15 127.108 0.033 . 1 . . . . 35 ASP N . 18785 1 199 . 1 1 61 61 GLY H H 1 9.436 0.001 . 1 . . . . 36 GLY H . 18785 1 200 . 1 1 61 61 GLY CA C 13 45.141 0.009 . 1 . . . . 36 GLY CA . 18785 1 201 . 1 1 61 61 GLY N N 15 106.845 0.003 . 1 . . . . 36 GLY N . 18785 1 202 . 1 1 62 62 ILE H H 1 9.265 0.001 . 1 . . . . 37 ILE H . 18785 1 203 . 1 1 62 62 ILE CA C 13 57.531 0.020 . 1 . . . . 37 ILE CA . 18785 1 204 . 1 1 62 62 ILE N N 15 121.287 0.010 . 1 . . . . 37 ILE N . 18785 1 205 . 1 1 63 63 PHE H H 1 8.946 0.002 . 1 . . . . 38 PHE H . 18785 1 206 . 1 1 63 63 PHE CA C 13 55.989 0.036 . 1 . . . . 38 PHE CA . 18785 1 207 . 1 1 63 63 PHE CB C 13 43.327 0.022 . 1 . . . . 38 PHE CB . 18785 1 208 . 1 1 63 63 PHE N N 15 124.150 0.032 . 1 . . . . 38 PHE N . 18785 1 209 . 1 1 64 64 VAL H H 1 9.392 0.001 . 1 . . . . 39 VAL H . 18785 1 210 . 1 1 64 64 VAL CA C 13 63.222 0.045 . 1 . . . . 39 VAL CA . 18785 1 211 . 1 1 64 64 VAL N N 15 123.197 0.025 . 1 . . . . 39 VAL N . 18785 1 212 . 1 1 65 65 THR H H 1 9.112 0.001 . 1 . . . . 40 THR H . 18785 1 213 . 1 1 65 65 THR CA C 13 62.896 0.009 . 1 . . . . 40 THR CA . 18785 1 214 . 1 1 65 65 THR CB C 13 69.435 0.077 . 1 . . . . 40 THR CB . 18785 1 215 . 1 1 65 65 THR N N 15 121.131 0.003 . 1 . . . . 40 THR N . 18785 1 216 . 1 1 66 66 ARG H H 1 7.414 0.001 . 1 . . . . 41 ARG H . 18785 1 217 . 1 1 66 66 ARG CA C 13 55.609 0.009 . 1 . . . . 41 ARG CA . 18785 1 218 . 1 1 66 66 ARG CB C 13 33.314 0.005 . 1 . . . . 41 ARG CB . 18785 1 219 . 1 1 66 66 ARG N N 15 119.776 0.008 . 1 . . . . 41 ARG N . 18785 1 220 . 1 1 67 67 VAL H H 1 8.930 0.001 . 1 . . . . 42 VAL H . 18785 1 221 . 1 1 67 67 VAL CA C 13 61.543 0.047 . 1 . . . . 42 VAL CA . 18785 1 222 . 1 1 67 67 VAL CB C 13 34.513 0.077 . 1 . . . . 42 VAL CB . 18785 1 223 . 1 1 67 67 VAL N N 15 124.013 0.007 . 1 . . . . 42 VAL N . 18785 1 224 . 1 1 68 68 GLN H H 1 8.229 0.001 . 1 . . . . 43 GLN H . 18785 1 225 . 1 1 68 68 GLN CA C 13 54.418 0.023 . 1 . . . . 43 GLN CA . 18785 1 226 . 1 1 68 68 GLN CB C 13 28.537 0.142 . 1 . . . . 43 GLN CB . 18785 1 227 . 1 1 68 68 GLN N N 15 128.711 0.018 . 1 . . . . 43 GLN N . 18785 1 228 . 1 1 69 69 PRO CA C 13 64.700 0.035 . 1 . . . . 44 PRO CA . 18785 1 229 . 1 1 69 69 PRO CB C 13 31.940 0.077 . 1 . . . . 44 PRO CB . 18785 1 230 . 1 1 70 70 GLU H H 1 8.834 0.001 . 1 . . . . 45 GLU H . 18785 1 231 . 1 1 70 70 GLU CA C 13 56.548 0.039 . 1 . . . . 45 GLU CA . 18785 1 232 . 1 1 70 70 GLU CB C 13 28.493 0.007 . 1 . . . . 45 GLU CB . 18785 1 233 . 1 1 70 70 GLU N N 15 116.129 0.018 . 1 . . . . 45 GLU N . 18785 1 234 . 1 1 71 71 GLY H H 1 7.703 0.001 . 1 . . . . 46 GLY H . 18785 1 235 . 1 1 71 71 GLY CA C 13 45.462 0.023 . 1 . . . . 46 GLY CA . 18785 1 236 . 1 1 71 71 GLY N N 15 106.793 0.005 . 1 . . . . 46 GLY N . 18785 1 237 . 1 1 72 72 PRO CA C 13 64.914 0.007 . 1 . . . . 47 PRO CA . 18785 1 238 . 1 1 72 72 PRO CB C 13 32.940 0.142 . 1 . . . . 47 PRO CB . 18785 1 239 . 1 1 73 73 ALA H H 1 8.609 0.001 . 1 . . . . 48 ALA H . 18785 1 240 . 1 1 73 73 ALA CA C 13 51.406 0.016 . 1 . . . . 48 ALA CA . 18785 1 241 . 1 1 73 73 ALA CB C 13 20.078 0.019 . 1 . . . . 48 ALA CB . 18785 1 242 . 1 1 73 73 ALA N N 15 120.608 0.018 . 1 . . . . 48 ALA N . 18785 1 243 . 1 1 74 74 SER H H 1 7.613 0.001 . 1 . . . . 49 SER H . 18785 1 244 . 1 1 74 74 SER CA C 13 61.486 0.005 . 1 . . . . 49 SER CA . 18785 1 245 . 1 1 74 74 SER CB C 13 63.562 0.142 . 1 . . . . 49 SER CB . 18785 1 246 . 1 1 74 74 SER N N 15 116.511 0.017 . 1 . . . . 49 SER N . 18785 1 247 . 1 1 75 75 LYS H H 1 8.625 0.001 . 1 . . . . 50 LYS H . 18785 1 248 . 1 1 75 75 LYS CA C 13 56.939 0.013 . 1 . . . . 50 LYS CA . 18785 1 249 . 1 1 75 75 LYS CB C 13 31.807 0.142 . 1 . . . . 50 LYS CB . 18785 1 250 . 1 1 75 75 LYS N N 15 118.830 0.010 . 1 . . . . 50 LYS N . 18785 1 251 . 1 1 76 76 LEU H H 1 7.619 0.001 . 1 . . . . 51 LEU H . 18785 1 252 . 1 1 76 76 LEU CA C 13 55.913 0.032 . 1 . . . . 51 LEU CA . 18785 1 253 . 1 1 76 76 LEU CB C 13 45.869 0.142 . 1 . . . . 51 LEU CB . 18785 1 254 . 1 1 76 76 LEU N N 15 118.412 0.011 . 1 . . . . 51 LEU N . 18785 1 255 . 1 1 77 77 LEU H H 1 7.669 0.001 . 1 . . . . 52 LEU H . 18785 1 256 . 1 1 77 77 LEU CA C 13 52.494 0.013 . 1 . . . . 52 LEU CA . 18785 1 257 . 1 1 77 77 LEU CB C 13 46.171 0.004 . 1 . . . . 52 LEU CB . 18785 1 258 . 1 1 77 77 LEU N N 15 116.328 0.017 . 1 . . . . 52 LEU N . 18785 1 259 . 1 1 78 78 GLN H H 1 8.893 0.001 . 1 . . . . 53 GLN H . 18785 1 260 . 1 1 78 78 GLN CA C 13 52.452 0.137 . 1 . . . . 53 GLN CA . 18785 1 261 . 1 1 78 78 GLN CB C 13 30.375 0.142 . 1 . . . . 53 GLN CB . 18785 1 262 . 1 1 78 78 GLN N N 15 119.164 0.031 . 1 . . . . 53 GLN N . 18785 1 263 . 1 1 79 79 PRO CA C 13 63.348 0.034 . 1 . . . . 54 PRO CA . 18785 1 264 . 1 1 79 79 PRO CB C 13 31.143 0.142 . 1 . . . . 54 PRO CB . 18785 1 265 . 1 1 80 80 GLY H H 1 8.914 0.001 . 1 . . . . 55 GLY H . 18785 1 266 . 1 1 80 80 GLY CA C 13 43.706 0.036 . 1 . . . . 55 GLY CA . 18785 1 267 . 1 1 80 80 GLY N N 15 116.659 0.017 . 1 . . . . 55 GLY N . 18785 1 268 . 1 1 81 81 ASP H H 1 7.712 0.001 . 1 . . . . 56 ASP H . 18785 1 269 . 1 1 81 81 ASP CA C 13 55.731 0.048 . 1 . . . . 56 ASP CA . 18785 1 270 . 1 1 81 81 ASP CB C 13 41.475 0.001 . 1 . . . . 56 ASP CB . 18785 1 271 . 1 1 81 81 ASP N N 15 123.142 0.020 . 1 . . . . 56 ASP N . 18785 1 272 . 1 1 82 82 LYS H H 1 8.335 0.001 . 1 . . . . 57 LYS H . 18785 1 273 . 1 1 82 82 LYS CA C 13 54.329 0.032 . 1 . . . . 57 LYS CA . 18785 1 274 . 1 1 82 82 LYS CB C 13 35.027 0.006 . 1 . . . . 57 LYS CB . 18785 1 275 . 1 1 82 82 LYS N N 15 124.584 0.018 . 1 . . . . 57 LYS N . 18785 1 276 . 1 1 83 83 ILE H H 1 8.666 0.001 . 1 . . . . 58 ILE H . 18785 1 277 . 1 1 83 83 ILE CA C 13 61.911 0.030 . 1 . . . . 58 ILE CA . 18785 1 278 . 1 1 83 83 ILE CB C 13 38.875 0.014 . 1 . . . . 58 ILE CB . 18785 1 279 . 1 1 83 83 ILE N N 15 125.825 0.003 . 1 . . . . 58 ILE N . 18785 1 280 . 1 1 84 84 ILE H H 1 8.926 0.001 . 1 . . . . 59 ILE H . 18785 1 281 . 1 1 84 84 ILE CA C 13 61.456 0.003 . 1 . . . . 59 ILE CA . 18785 1 282 . 1 1 84 84 ILE CB C 13 38.612 0.013 . 1 . . . . 59 ILE CB . 18785 1 283 . 1 1 84 84 ILE N N 15 121.412 0.008 . 1 . . . . 59 ILE N . 18785 1 284 . 1 1 85 85 GLN H H 1 7.852 0.001 . 1 . . . . 60 GLN H . 18785 1 285 . 1 1 85 85 GLN CA C 13 55.498 0.010 . 1 . . . . 60 GLN CA . 18785 1 286 . 1 1 85 85 GLN CB C 13 33.850 0.028 . 1 . . . . 60 GLN CB . 18785 1 287 . 1 1 85 85 GLN N N 15 124.383 0.019 . 1 . . . . 60 GLN N . 18785 1 288 . 1 1 86 86 ALA H H 1 8.589 0.001 . 1 . . . . 61 ALA H . 18785 1 289 . 1 1 86 86 ALA CA C 13 51.104 0.014 . 1 . . . . 61 ALA CA . 18785 1 290 . 1 1 86 86 ALA CB C 13 22.145 0.004 . 1 . . . . 61 ALA CB . 18785 1 291 . 1 1 86 86 ALA N N 15 125.535 0.007 . 1 . . . . 61 ALA N . 18785 1 292 . 1 1 87 87 ASN H H 1 9.525 0.001 . 1 . . . . 62 ASN H . 18785 1 293 . 1 1 87 87 ASN CA C 13 53.546 0.011 . 1 . . . . 62 ASN CA . 18785 1 294 . 1 1 87 87 ASN CB C 13 36.397 0.036 . 1 . . . . 62 ASN CB . 18785 1 295 . 1 1 87 87 ASN N N 15 124.427 0.010 . 1 . . . . 62 ASN N . 18785 1 296 . 1 1 88 88 GLY H H 1 8.415 0.001 . 1 . . . . 63 GLY H . 18785 1 297 . 1 1 88 88 GLY CA C 13 45.519 0.007 . 1 . . . . 63 GLY CA . 18785 1 298 . 1 1 88 88 GLY N N 15 102.144 0.023 . 1 . . . . 63 GLY N . 18785 1 299 . 1 1 89 89 TYR H H 1 8.487 0.001 . 1 . . . . 64 TYR H . 18785 1 300 . 1 1 89 89 TYR CA C 13 57.949 0.018 . 1 . . . . 64 TYR CA . 18785 1 301 . 1 1 89 89 TYR CB C 13 38.867 0.011 . 1 . . . . 64 TYR CB . 18785 1 302 . 1 1 89 89 TYR N N 15 121.165 0.012 . 1 . . . . 64 TYR N . 18785 1 303 . 1 1 90 90 SER H H 1 9.013 0.001 . 1 . . . . 65 SER H . 18785 1 304 . 1 1 90 90 SER CA C 13 59.045 0.012 . 1 . . . . 65 SER CA . 18785 1 305 . 1 1 90 90 SER CB C 13 63.747 0.012 . 1 . . . . 65 SER CB . 18785 1 306 . 1 1 90 90 SER N N 15 117.724 0.019 . 1 . . . . 65 SER N . 18785 1 307 . 1 1 91 91 PHE H H 1 8.588 0.001 . 1 . . . . 66 PHE H . 18785 1 308 . 1 1 91 91 PHE CA C 13 55.504 0.001 . 1 . . . . 66 PHE CA . 18785 1 309 . 1 1 91 91 PHE CB C 13 38.293 0.021 . 1 . . . . 66 PHE CB . 18785 1 310 . 1 1 91 91 PHE N N 15 129.407 0.012 . 1 . . . . 66 PHE N . 18785 1 311 . 1 1 92 92 ILE H H 1 8.236 0.001 . 1 . . . . 67 ILE H . 18785 1 312 . 1 1 92 92 ILE CA C 13 61.466 0.012 . 1 . . . . 67 ILE CA . 18785 1 313 . 1 1 92 92 ILE CB C 13 37.014 0.004 . 1 . . . . 67 ILE CB . 18785 1 314 . 1 1 92 92 ILE N N 15 123.540 0.024 . 1 . . . . 67 ILE N . 18785 1 315 . 1 1 93 93 ASN H H 1 9.110 0.003 . 1 . . . . 68 ASN H . 18785 1 316 . 1 1 93 93 ASN CA C 13 54.237 0.061 . 1 . . . . 68 ASN CA . 18785 1 317 . 1 1 93 93 ASN CB C 13 37.404 0.012 . 1 . . . . 68 ASN CB . 18785 1 318 . 1 1 93 93 ASN N N 15 123.859 0.007 . 1 . . . . 68 ASN N . 18785 1 319 . 1 1 94 94 ILE H H 1 7.708 0.001 . 1 . . . . 69 ILE H . 18785 1 320 . 1 1 94 94 ILE CA C 13 60.035 0.035 . 1 . . . . 69 ILE CA . 18785 1 321 . 1 1 94 94 ILE CB C 13 42.097 0.142 . 1 . . . . 69 ILE CB . 18785 1 322 . 1 1 94 94 ILE N N 15 116.468 0.027 . 1 . . . . 69 ILE N . 18785 1 323 . 1 1 95 95 GLU H H 1 8.560 0.002 . 1 . . . . 70 GLU H . 18785 1 324 . 1 1 95 95 GLU CA C 13 56.653 0.033 . 1 . . . . 70 GLU CA . 18785 1 325 . 1 1 95 95 GLU CB C 13 30.935 0.016 . 1 . . . . 70 GLU CB . 18785 1 326 . 1 1 95 95 GLU N N 15 125.632 0.032 . 1 . . . . 70 GLU N . 18785 1 327 . 1 1 96 96 HIS H H 1 9.522 0.001 . 1 . . . . 71 HIS H . 18785 1 328 . 1 1 96 96 HIS CA C 13 61.843 0.019 . 1 . . . . 71 HIS CA . 18785 1 329 . 1 1 96 96 HIS CB C 13 30.336 0.063 . 1 . . . . 71 HIS CB . 18785 1 330 . 1 1 96 96 HIS N N 15 124.048 0.009 . 1 . . . . 71 HIS N . 18785 1 331 . 1 1 97 97 GLY H H 1 8.911 0.001 . 1 . . . . 72 GLY H . 18785 1 332 . 1 1 97 97 GLY CA C 13 47.060 0.003 . 1 . . . . 72 GLY CA . 18785 1 333 . 1 1 97 97 GLY N N 15 103.983 0.007 . 1 . . . . 72 GLY N . 18785 1 334 . 1 1 98 98 GLN H H 1 7.058 0.001 . 1 . . . . 73 GLN H . 18785 1 335 . 1 1 98 98 GLN CA C 13 57.864 0.013 . 1 . . . . 73 GLN CA . 18785 1 336 . 1 1 98 98 GLN CB C 13 28.153 0.007 . 1 . . . . 73 GLN CB . 18785 1 337 . 1 1 98 98 GLN N N 15 121.491 0.019 . 1 . . . . 73 GLN N . 18785 1 338 . 1 1 99 99 ALA H H 1 7.659 0.001 . 1 . . . . 74 ALA H . 18785 1 339 . 1 1 99 99 ALA CA C 13 55.236 0.014 . 1 . . . . 74 ALA CA . 18785 1 340 . 1 1 99 99 ALA CB C 13 18.247 0.005 . 1 . . . . 74 ALA CB . 18785 1 341 . 1 1 99 99 ALA N N 15 122.351 0.018 . 1 . . . . 74 ALA N . 18785 1 342 . 1 1 100 100 VAL H H 1 7.936 0.001 . 1 . . . . 75 VAL H . 18785 1 343 . 1 1 100 100 VAL CA C 13 66.634 0.013 . 1 . . . . 75 VAL CA . 18785 1 344 . 1 1 100 100 VAL CB C 13 32.007 0.019 . 1 . . . . 75 VAL CB . 18785 1 345 . 1 1 100 100 VAL N N 15 115.442 0.005 . 1 . . . . 75 VAL N . 18785 1 346 . 1 1 101 101 SER H H 1 7.794 0.001 . 1 . . . . 76 SER H . 18785 1 347 . 1 1 101 101 SER CA C 13 61.732 0.059 . 1 . . . . 76 SER CA . 18785 1 348 . 1 1 101 101 SER CB C 13 62.721 0.101 . 1 . . . . 76 SER CB . 18785 1 349 . 1 1 101 101 SER N N 15 114.225 0.011 . 1 . . . . 76 SER N . 18785 1 350 . 1 1 102 102 LEU H H 1 8.168 0.001 . 1 . . . . 77 LEU H . 18785 1 351 . 1 1 102 102 LEU CA C 13 57.863 0.023 . 1 . . . . 77 LEU CA . 18785 1 352 . 1 1 102 102 LEU CB C 13 41.894 0.063 . 1 . . . . 77 LEU CB . 18785 1 353 . 1 1 102 102 LEU N N 15 122.854 0.029 . 1 . . . . 77 LEU N . 18785 1 354 . 1 1 103 103 LEU H H 1 7.657 0.001 . 1 . . . . 78 LEU H . 18785 1 355 . 1 1 103 103 LEU CA C 13 57.910 0.028 . 1 . . . . 78 LEU CA . 18785 1 356 . 1 1 103 103 LEU CB C 13 41.134 0.016 . 1 . . . . 78 LEU CB . 18785 1 357 . 1 1 103 103 LEU N N 15 115.119 0.007 . 1 . . . . 78 LEU N . 18785 1 358 . 1 1 104 104 LYS H H 1 7.702 0.001 . 1 . . . . 79 LYS H . 18785 1 359 . 1 1 104 104 LYS CA C 13 58.957 0.032 . 1 . . . . 79 LYS CA . 18785 1 360 . 1 1 104 104 LYS CB C 13 32.688 0.007 . 1 . . . . 79 LYS CB . 18785 1 361 . 1 1 104 104 LYS N N 15 116.725 0.016 . 1 . . . . 79 LYS N . 18785 1 362 . 1 1 105 105 THR H H 1 7.568 0.001 . 1 . . . . 80 THR H . 18785 1 363 . 1 1 105 105 THR CA C 13 64.074 0.013 . 1 . . . . 80 THR CA . 18785 1 364 . 1 1 105 105 THR CB C 13 69.925 0.012 . 1 . . . . 80 THR CB . 18785 1 365 . 1 1 105 105 THR N N 15 111.710 0.012 . 1 . . . . 80 THR N . 18785 1 366 . 1 1 106 106 PHE H H 1 7.211 0.002 . 1 . . . . 81 PHE H . 18785 1 367 . 1 1 106 106 PHE CA C 13 55.611 0.029 . 1 . . . . 81 PHE CA . 18785 1 368 . 1 1 106 106 PHE CB C 13 38.559 0.002 . 1 . . . . 81 PHE CB . 18785 1 369 . 1 1 106 106 PHE N N 15 121.115 0.005 . 1 . . . . 81 PHE N . 18785 1 370 . 1 1 107 107 GLN H H 1 8.870 0.001 . 1 . . . . 82 GLN H . 18785 1 371 . 1 1 107 107 GLN CA C 13 55.679 0.054 . 1 . . . . 82 GLN CA . 18785 1 372 . 1 1 107 107 GLN CB C 13 30.794 0.007 . 1 . . . . 82 GLN CB . 18785 1 373 . 1 1 107 107 GLN N N 15 120.935 0.013 . 1 . . . . 82 GLN N . 18785 1 374 . 1 1 108 108 ASN H H 1 8.986 0.001 . 1 . . . . 83 ASN H . 18785 1 375 . 1 1 108 108 ASN CA C 13 56.988 0.013 . 1 . . . . 83 ASN CA . 18785 1 376 . 1 1 108 108 ASN CB C 13 38.444 0.020 . 1 . . . . 83 ASN CB . 18785 1 377 . 1 1 108 108 ASN N N 15 115.930 0.005 . 1 . . . . 83 ASN N . 18785 1 378 . 1 1 109 109 THR H H 1 8.440 0.001 . 1 . . . . 84 THR H . 18785 1 379 . 1 1 109 109 THR CA C 13 62.898 0.040 . 1 . . . . 84 THR CA . 18785 1 380 . 1 1 109 109 THR CB C 13 70.305 0.022 . 1 . . . . 84 THR CB . 18785 1 381 . 1 1 109 109 THR N N 15 117.878 0.011 . 1 . . . . 84 THR N . 18785 1 382 . 1 1 110 110 VAL H H 1 9.256 0.001 . 1 . . . . 85 VAL H . 18785 1 383 . 1 1 110 110 VAL CA C 13 61.184 0.044 . 1 . . . . 85 VAL CA . 18785 1 384 . 1 1 110 110 VAL CB C 13 33.753 0.003 . 1 . . . . 85 VAL CB . 18785 1 385 . 1 1 110 110 VAL N N 15 127.102 0.019 . 1 . . . . 85 VAL N . 18785 1 386 . 1 1 111 111 GLU H H 1 8.855 0.001 . 1 . . . . 86 GLU H . 18785 1 387 . 1 1 111 111 GLU CA C 13 55.157 0.022 . 1 . . . . 86 GLU CA . 18785 1 388 . 1 1 111 111 GLU CB C 13 30.549 0.001 . 1 . . . . 86 GLU CB . 18785 1 389 . 1 1 111 111 GLU N N 15 128.184 0.010 . 1 . . . . 86 GLU N . 18785 1 390 . 1 1 112 112 LEU H H 1 9.500 0.001 . 1 . . . . 87 LEU H . 18785 1 391 . 1 1 112 112 LEU CA C 13 53.406 0.022 . 1 . . . . 87 LEU CA . 18785 1 392 . 1 1 112 112 LEU CB C 13 45.119 0.045 . 1 . . . . 87 LEU CB . 18785 1 393 . 1 1 112 112 LEU N N 15 128.253 0.018 . 1 . . . . 87 LEU N . 18785 1 394 . 1 1 113 113 ILE H H 1 8.315 0.002 . 1 . . . . 88 ILE H . 18785 1 395 . 1 1 113 113 ILE CA C 13 61.076 0.027 . 1 . . . . 88 ILE CA . 18785 1 396 . 1 1 113 113 ILE CB C 13 37.638 0.007 . 1 . . . . 88 ILE CB . 18785 1 397 . 1 1 113 113 ILE N N 15 120.750 0.030 . 1 . . . . 88 ILE N . 18785 1 398 . 1 1 114 114 ILE H H 1 9.170 0.002 . 1 . . . . 89 ILE H . 18785 1 399 . 1 1 114 114 ILE CA C 13 57.137 0.009 . 1 . . . . 89 ILE CA . 18785 1 400 . 1 1 114 114 ILE CB C 13 42.295 0.036 . 1 . . . . 89 ILE CB . 18785 1 401 . 1 1 114 114 ILE N N 15 123.140 0.011 . 1 . . . . 89 ILE N . 18785 1 402 . 1 1 115 115 VAL H H 1 9.098 0.001 . 1 . . . . 90 VAL H . 18785 1 403 . 1 1 115 115 VAL CA C 13 61.324 0.031 . 1 . . . . 90 VAL CA . 18785 1 404 . 1 1 115 115 VAL CB C 13 34.379 0.005 . 1 . . . . 90 VAL CB . 18785 1 405 . 1 1 115 115 VAL N N 15 119.845 0.013 . 1 . . . . 90 VAL N . 18785 1 406 . 1 1 116 116 ARG H H 1 8.990 0.001 . 1 . . . . 91 ARG H . 18785 1 407 . 1 1 116 116 ARG CA C 13 54.494 0.037 . 1 . . . . 91 ARG CA . 18785 1 408 . 1 1 116 116 ARG CB C 13 34.647 0.024 . 1 . . . . 91 ARG CB . 18785 1 409 . 1 1 116 116 ARG N N 15 131.493 0.004 . 1 . . . . 91 ARG N . 18785 1 410 . 1 1 117 117 GLU H H 1 8.986 0.001 . 1 . . . . 92 GLU H . 18785 1 411 . 1 1 117 117 GLU CA C 13 56.392 0.033 . 1 . . . . 92 GLU CA . 18785 1 412 . 1 1 117 117 GLU CB C 13 30.454 0.014 . 1 . . . . 92 GLU CB . 18785 1 413 . 1 1 117 117 GLU N N 15 126.647 0.027 . 1 . . . . 92 GLU N . 18785 1 414 . 1 1 118 118 VAL H H 1 8.507 0.001 . 1 . . . . 93 VAL H . 18785 1 415 . 1 1 118 118 VAL CA C 13 61.699 0.004 . 1 . . . . 93 VAL CA . 18785 1 416 . 1 1 118 118 VAL CB C 13 33.516 0.020 . 1 . . . . 93 VAL CB . 18785 1 417 . 1 1 118 118 VAL N N 15 122.366 0.011 . 1 . . . . 93 VAL N . 18785 1 418 . 1 1 119 119 SER H H 1 8.479 0.001 . 1 . . . . 94 SER H . 18785 1 419 . 1 1 119 119 SER CA C 13 58.290 0.023 . 1 . . . . 94 SER CA . 18785 1 420 . 1 1 119 119 SER CB C 13 64.217 0.037 . 1 . . . . 94 SER CB . 18785 1 421 . 1 1 119 119 SER N N 15 120.021 0.017 . 1 . . . . 94 SER N . 18785 1 422 . 1 1 120 120 SER H H 1 8.094 0.001 . 1 . . . . 95 SER H . 18785 1 423 . 1 1 120 120 SER CA C 13 60.003 0.046 . 1 . . . . 95 SER CA . 18785 1 424 . 1 1 120 120 SER CB C 13 64.929 0.142 . 1 . . . . 95 SER CB . 18785 1 425 . 1 1 120 120 SER N N 15 123.735 0.009 . 1 . . . . 95 SER N . 18785 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18785 _Assigned_chem_shift_list.ID 2 _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 '3D HNCA' . . . 18785 2 2 '3D HNCACB' . . . 18785 2 3 '3D CBCA(CO)NH' . . . 18785 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 15 15 PHE H H 1 8.181 0.001 . 1 . . . . -10 PHE H . 18785 2 2 . 1 1 15 15 PHE CA C 13 57.794 0.040 . 1 . . . . -10 PHE CA . 18785 2 3 . 1 1 15 15 PHE CB C 13 39.688 0.142 . 1 . . . . -10 PHE CB . 18785 2 4 . 1 1 15 15 PHE N N 15 120.646 0.016 . 1 . . . . -10 PHE N . 18785 2 5 . 1 1 16 16 GLN H H 1 8.200 0.001 . 1 . . . . -9 GLN H . 18785 2 6 . 1 1 16 16 GLN CA C 13 55.362 0.024 . 1 . . . . -9 GLN CA . 18785 2 7 . 1 1 16 16 GLN CB C 13 29.910 0.045 . 1 . . . . -9 GLN CB . 18785 2 8 . 1 1 16 16 GLN N N 15 122.713 0.015 . 1 . . . . -9 GLN N . 18785 2 9 . 1 1 17 17 GLY H H 1 7.562 0.001 . 1 . . . . -8 GLY H . 18785 2 10 . 1 1 17 17 GLY CA C 13 44.402 0.021 . 1 . . . . -8 GLY CA . 18785 2 11 . 1 1 17 17 GLY N N 15 109.262 0.025 . 1 . . . . -8 GLY N . 18785 2 12 . 1 1 20 20 SER H H 1 8.195 0.001 . 1 . . . . -5 SER H . 18785 2 13 . 1 1 20 20 SER CA C 13 58.467 0.018 . 1 . . . . -5 SER CA . 18785 2 14 . 1 1 20 20 SER CB C 13 64.020 0.027 . 1 . . . . -5 SER CB . 18785 2 15 . 1 1 20 20 SER N N 15 115.355 0.014 . 1 . . . . -5 SER N . 18785 2 16 . 1 1 21 21 GLU H H 1 8.554 0.002 . 1 . . . . -4 GLU H . 18785 2 17 . 1 1 21 21 GLU CA C 13 56.789 0.020 . 1 . . . . -4 GLU CA . 18785 2 18 . 1 1 21 21 GLU CB C 13 29.922 0.009 . 1 . . . . -4 GLU CB . 18785 2 19 . 1 1 21 21 GLU N N 15 122.469 0.007 . 1 . . . . -4 GLU N . 18785 2 stop_ save_