data_18786 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18786 _Entry.Title ; Erbin PDZ Domain (S47 Designed Mutant) ; _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. . 18786 2 Mark Kelly . JS . 18786 3 Tanja Kortemme . . . 18786 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18786 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 18786 '15N chemical shifts' 111 18786 '1H chemical shifts' 111 18786 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 . 18786 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18785 'Erbin PDZ WT' 18786 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18786 _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. . 18786 1 2 Catherine Shi . A. . 18786 1 3 Matthew Chroust . K. . 18786 1 4 Thomas Bliska . E. . 18786 1 5 Mark Kelly . J.S. . 18786 1 6 Matthew Jacobson . P. . 18786 1 7 Tanja Kortemme . . . 18786 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18786 _Assembly.ID 1 _Assembly.Name 'Erbin PDZ S47' _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_S47 1 $Erbin_PDZ_S47 A . yes native yes no . . . 18786 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Erbin_PDZ_S47 _Entity.Sf_category entity _Entity.Sf_framecode Erbin_PDZ_S47 _Entity.Entry_ID 18786 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Erbin_PDZ_S47 _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 GIFVTRVQRRGSASKLLQPG 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 18785 . Erbin_PDZ_WT . . . . . 100.00 120 97.50 97.50 2.40e-76 . . . . 18786 1 2 no PDB 1N7T . "Erbin Pdz Domain Bound To A Phage-Derived Peptide" . . . . . 81.67 103 96.94 96.94 6.01e-59 . . . . 18786 1 3 no PDB 2H3L . "Crystal Structure Of Erbin Pdz" . . . . . 81.67 103 96.94 96.94 6.01e-59 . . . . 18786 1 4 no DBJ BAA86539 . "KIAA1225 protein [Homo sapiens]" . . . . . 81.67 1371 96.94 96.94 4.54e-53 . . . . 18786 1 5 no DBJ BAG10002 . "erbb2 interacting protein [synthetic construct]" . . . . . 81.67 1371 96.94 96.94 4.54e-53 . . . . 18786 1 6 no DBJ BAG58554 . "unnamed protein product [Homo sapiens]" . . . . . 81.67 610 96.94 96.94 1.36e-55 . . . . 18786 1 7 no GB AAF77048 . "erbb2-interacting protein ERBIN [Homo sapiens]" . . . . . 81.67 1371 96.94 96.94 4.54e-53 . . . . 18786 1 8 no GB AAI15016 . "ERBB2IP protein [Homo sapiens]" . . . . . 81.67 1367 96.94 96.94 4.88e-53 . . . . 18786 1 9 no GB AAI26465 . "Erbb2 interacting protein [Homo sapiens]" . . . . . 81.67 1371 96.94 96.94 4.54e-53 . . . . 18786 1 10 no GB AAI44076 . "ERBB2IP protein [Homo sapiens]" . . . . . 81.67 1419 96.94 96.94 6.79e-53 . . . . 18786 1 11 no GB AAK69431 . "densin-180-like protein [Homo sapiens]" . . . . . 81.67 1412 96.94 96.94 5.18e-53 . . . . 18786 1 12 no REF NP_001240626 . "protein LAP2 isoform 1 [Homo sapiens]" . . . . . 81.67 1412 96.94 96.94 5.18e-53 . . . . 18786 1 13 no REF NP_001240628 . "protein LAP2 isoform 8 [Homo sapiens]" . . . . . 81.67 1419 96.94 96.94 6.79e-53 . . . . 18786 1 14 no REF NP_001240630 . "protein LAP2 isoform 9 [Homo sapiens]" . . . . . 81.67 1367 96.94 96.94 4.51e-53 . . . . 18786 1 15 no REF NP_061165 . "protein LAP2 isoform 2 [Homo sapiens]" . . . . . 81.67 1371 96.94 96.94 4.54e-53 . . . . 18786 1 16 no REF XP_001088781 . "PREDICTED: protein LAP2 [Macaca mulatta]" . . . . . 81.67 1418 96.94 96.94 1.70e-54 . . . . 18786 1 17 no SP Q96RT1 . "RecName: Full=Protein LAP2; AltName: Full=Densin-180-like protein; AltName: Full=Erbb2-interacting protein; Short=Erbin" . . . . . 81.67 1412 96.94 96.94 5.18e-53 . . . . 18786 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 . 18786 1 2 . HIS . 18786 1 3 . HIS . 18786 1 4 . HIS . 18786 1 5 . HIS . 18786 1 6 . HIS . 18786 1 7 . HIS . 18786 1 8 -17 SER . 18786 1 9 -16 ALA . 18786 1 10 -15 ALA . 18786 1 11 -14 LEU . 18786 1 12 -13 GLU . 18786 1 13 -12 VAL . 18786 1 14 -11 LEU . 18786 1 15 -10 PHE . 18786 1 16 -9 GLN . 18786 1 17 -8 GLY . 18786 1 18 -7 PRO . 18786 1 19 -6 GLY . 18786 1 20 -5 SER . 18786 1 21 -4 GLU . 18786 1 22 -3 PHE . 18786 1 23 -2 HIS . 18786 1 24 -1 GLU . 18786 1 25 0 LEU . 18786 1 26 1 ALA . 18786 1 27 2 LYS . 18786 1 28 3 GLN . 18786 1 29 4 GLU . 18786 1 30 5 ILE . 18786 1 31 6 ARG . 18786 1 32 7 VAL . 18786 1 33 8 ARG . 18786 1 34 9 VAL . 18786 1 35 10 GLU . 18786 1 36 11 LYS . 18786 1 37 12 ASP . 18786 1 38 13 PRO . 18786 1 39 14 GLU . 18786 1 40 15 LEU . 18786 1 41 16 GLY . 18786 1 42 17 PHE . 18786 1 43 18 SER . 18786 1 44 19 ILE . 18786 1 45 20 SER . 18786 1 46 21 GLY . 18786 1 47 22 GLY . 18786 1 48 23 VAL . 18786 1 49 24 GLY . 18786 1 50 25 GLY . 18786 1 51 26 ARG . 18786 1 52 27 GLY . 18786 1 53 28 ASN . 18786 1 54 29 PRO . 18786 1 55 30 PHE . 18786 1 56 31 ARG . 18786 1 57 32 PRO . 18786 1 58 33 ASP . 18786 1 59 34 ASP . 18786 1 60 35 ASP . 18786 1 61 36 GLY . 18786 1 62 37 ILE . 18786 1 63 38 PHE . 18786 1 64 39 VAL . 18786 1 65 40 THR . 18786 1 66 41 ARG . 18786 1 67 42 VAL . 18786 1 68 43 GLN . 18786 1 69 44 ARG . 18786 1 70 45 ARG . 18786 1 71 46 GLY . 18786 1 72 47 SER . 18786 1 73 48 ALA . 18786 1 74 49 SER . 18786 1 75 50 LYS . 18786 1 76 51 LEU . 18786 1 77 52 LEU . 18786 1 78 53 GLN . 18786 1 79 54 PRO . 18786 1 80 55 GLY . 18786 1 81 56 ASP . 18786 1 82 57 LYS . 18786 1 83 58 ILE . 18786 1 84 59 ILE . 18786 1 85 60 GLN . 18786 1 86 61 ALA . 18786 1 87 62 ASN . 18786 1 88 63 GLY . 18786 1 89 64 TYR . 18786 1 90 65 SER . 18786 1 91 66 PHE . 18786 1 92 67 ILE . 18786 1 93 68 ASN . 18786 1 94 69 ILE . 18786 1 95 70 GLU . 18786 1 96 71 HIS . 18786 1 97 72 GLY . 18786 1 98 73 GLN . 18786 1 99 74 ALA . 18786 1 100 75 VAL . 18786 1 101 76 SER . 18786 1 102 77 LEU . 18786 1 103 78 LEU . 18786 1 104 79 LYS . 18786 1 105 80 THR . 18786 1 106 81 PHE . 18786 1 107 82 GLN . 18786 1 108 83 ASN . 18786 1 109 84 THR . 18786 1 110 85 VAL . 18786 1 111 86 GLU . 18786 1 112 87 LEU . 18786 1 113 88 ILE . 18786 1 114 89 ILE . 18786 1 115 90 VAL . 18786 1 116 91 ARG . 18786 1 117 92 GLU . 18786 1 118 93 VAL . 18786 1 119 94 SER . 18786 1 120 95 SER . 18786 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 18786 1 . HIS 2 2 18786 1 . HIS 3 3 18786 1 . HIS 4 4 18786 1 . HIS 5 5 18786 1 . HIS 6 6 18786 1 . HIS 7 7 18786 1 . SER 8 8 18786 1 . ALA 9 9 18786 1 . ALA 10 10 18786 1 . LEU 11 11 18786 1 . GLU 12 12 18786 1 . VAL 13 13 18786 1 . LEU 14 14 18786 1 . PHE 15 15 18786 1 . GLN 16 16 18786 1 . GLY 17 17 18786 1 . PRO 18 18 18786 1 . GLY 19 19 18786 1 . SER 20 20 18786 1 . GLU 21 21 18786 1 . PHE 22 22 18786 1 . HIS 23 23 18786 1 . GLU 24 24 18786 1 . LEU 25 25 18786 1 . ALA 26 26 18786 1 . LYS 27 27 18786 1 . GLN 28 28 18786 1 . GLU 29 29 18786 1 . ILE 30 30 18786 1 . ARG 31 31 18786 1 . VAL 32 32 18786 1 . ARG 33 33 18786 1 . VAL 34 34 18786 1 . GLU 35 35 18786 1 . LYS 36 36 18786 1 . ASP 37 37 18786 1 . PRO 38 38 18786 1 . GLU 39 39 18786 1 . LEU 40 40 18786 1 . GLY 41 41 18786 1 . PHE 42 42 18786 1 . SER 43 43 18786 1 . ILE 44 44 18786 1 . SER 45 45 18786 1 . GLY 46 46 18786 1 . GLY 47 47 18786 1 . VAL 48 48 18786 1 . GLY 49 49 18786 1 . GLY 50 50 18786 1 . ARG 51 51 18786 1 . GLY 52 52 18786 1 . ASN 53 53 18786 1 . PRO 54 54 18786 1 . PHE 55 55 18786 1 . ARG 56 56 18786 1 . PRO 57 57 18786 1 . ASP 58 58 18786 1 . ASP 59 59 18786 1 . ASP 60 60 18786 1 . GLY 61 61 18786 1 . ILE 62 62 18786 1 . PHE 63 63 18786 1 . VAL 64 64 18786 1 . THR 65 65 18786 1 . ARG 66 66 18786 1 . VAL 67 67 18786 1 . GLN 68 68 18786 1 . ARG 69 69 18786 1 . ARG 70 70 18786 1 . GLY 71 71 18786 1 . SER 72 72 18786 1 . ALA 73 73 18786 1 . SER 74 74 18786 1 . LYS 75 75 18786 1 . LEU 76 76 18786 1 . LEU 77 77 18786 1 . GLN 78 78 18786 1 . PRO 79 79 18786 1 . GLY 80 80 18786 1 . ASP 81 81 18786 1 . LYS 82 82 18786 1 . ILE 83 83 18786 1 . ILE 84 84 18786 1 . GLN 85 85 18786 1 . ALA 86 86 18786 1 . ASN 87 87 18786 1 . GLY 88 88 18786 1 . TYR 89 89 18786 1 . SER 90 90 18786 1 . PHE 91 91 18786 1 . ILE 92 92 18786 1 . ASN 93 93 18786 1 . ILE 94 94 18786 1 . GLU 95 95 18786 1 . HIS 96 96 18786 1 . GLY 97 97 18786 1 . GLN 98 98 18786 1 . ALA 99 99 18786 1 . VAL 100 100 18786 1 . SER 101 101 18786 1 . LEU 102 102 18786 1 . LEU 103 103 18786 1 . LYS 104 104 18786 1 . THR 105 105 18786 1 . PHE 106 106 18786 1 . GLN 107 107 18786 1 . ASN 108 108 18786 1 . THR 109 109 18786 1 . VAL 110 110 18786 1 . GLU 111 111 18786 1 . LEU 112 112 18786 1 . ILE 113 113 18786 1 . ILE 114 114 18786 1 . VAL 115 115 18786 1 . ARG 116 116 18786 1 . GLU 117 117 18786 1 . VAL 118 118 18786 1 . SER 119 119 18786 1 . SER 120 120 18786 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 18786 _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_S47 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18786 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 18786 _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_S47 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-47 . . . . . . 18786 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18786 _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 S47' '[U-100% 13C; U-100% 15N]' . . 1 $Erbin_PDZ_S47 . . 0.6 . . mM 0.3 . . . 18786 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18786 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18786 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 18786 _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 18786 1 pressure 1 . atm 18786 1 temperature 300.7 . K 18786 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18786 _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' . . 18786 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18786 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 18786 _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 . . 18786 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18786 2 'peak picking' 18786 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 18786 _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 18786 _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 . . . 18786 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 18786 _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 HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18786 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18786 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 18786 _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 . . . . . . . . . 18786 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18786 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 18786 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 18786 _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 HNCACB' . . . 18786 1 2 '3D CBCA(CO)NH' . . . 18786 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 56.172 0.421 . 1 . . . . -18 HIS CA . 18786 1 2 . 1 1 7 7 HIS CB C 13 30.314 0.227 . 1 . . . . -18 HIS CB . 18786 1 3 . 1 1 8 8 SER H H 1 8.369 0.002 . 1 . . . . -17 SER H . 18786 1 4 . 1 1 8 8 SER CA C 13 58.448 0.048 . 1 . . . . -17 SER CA . 18786 1 5 . 1 1 8 8 SER CB C 13 64.045 0.044 . 1 . . . . -17 SER CB . 18786 1 6 . 1 1 8 8 SER N N 15 117.624 0.072 . 1 . . . . -17 SER N . 18786 1 7 . 1 1 9 9 ALA H H 1 8.460 0.001 . 1 . . . . -16 ALA H . 18786 1 8 . 1 1 9 9 ALA CA C 13 52.750 0.046 . 1 . . . . -16 ALA CA . 18786 1 9 . 1 1 9 9 ALA CB C 13 19.109 0.005 . 1 . . . . -16 ALA CB . 18786 1 10 . 1 1 9 9 ALA N N 15 126.453 0.011 . 1 . . . . -16 ALA N . 18786 1 11 . 1 1 10 10 ALA H H 1 8.197 0.001 . 1 . . . . -15 ALA H . 18786 1 12 . 1 1 10 10 ALA CA C 13 52.687 0.030 . 1 . . . . -15 ALA CA . 18786 1 13 . 1 1 10 10 ALA CB C 13 18.973 0.003 . 1 . . . . -15 ALA CB . 18786 1 14 . 1 1 10 10 ALA N N 15 122.598 0.010 . 1 . . . . -15 ALA N . 18786 1 15 . 1 1 11 11 LEU H H 1 8.025 0.001 . 1 . . . . -14 LEU H . 18786 1 16 . 1 1 11 11 LEU CA C 13 55.311 0.025 . 1 . . . . -14 LEU CA . 18786 1 17 . 1 1 11 11 LEU CB C 13 42.433 0.020 . 1 . . . . -14 LEU CB . 18786 1 18 . 1 1 11 11 LEU N N 15 120.351 0.020 . 1 . . . . -14 LEU N . 18786 1 19 . 1 1 12 12 GLU H H 1 8.312 0.001 . 1 . . . . -13 GLU H . 18786 1 20 . 1 1 12 12 GLU CA C 13 56.833 0.018 . 1 . . . . -13 GLU CA . 18786 1 21 . 1 1 12 12 GLU CB C 13 30.347 0.035 . 1 . . . . -13 GLU CB . 18786 1 22 . 1 1 12 12 GLU N N 15 121.526 0.024 . 1 . . . . -13 GLU N . 18786 1 23 . 1 1 13 13 VAL H H 1 8.081 0.001 . 1 . . . . -12 VAL H . 18786 1 24 . 1 1 13 13 VAL CA C 13 62.631 0.036 . 1 . . . . -12 VAL CA . 18786 1 25 . 1 1 13 13 VAL CB C 13 32.395 0.011 . 1 . . . . -12 VAL CB . 18786 1 26 . 1 1 13 13 VAL N N 15 121.140 0.016 . 1 . . . . -12 VAL N . 18786 1 27 . 1 1 14 14 LEU H H 1 8.227 0.002 . 1 . . . . -11 LEU H . 18786 1 28 . 1 1 14 14 LEU CA C 13 55.059 0.012 . 1 . . . . -11 LEU CA . 18786 1 29 . 1 1 14 14 LEU CB C 13 42.416 0.004 . 1 . . . . -11 LEU CB . 18786 1 30 . 1 1 14 14 LEU N N 15 125.473 0.020 . 1 . . . . -11 LEU N . 18786 1 31 . 1 1 15 15 PHE H H 1 8.201 0.002 . 1 . . . . -10 PHE H . 18786 1 32 . 1 1 15 15 PHE CA C 13 57.719 0.048 . 1 . . . . -10 PHE CA . 18786 1 33 . 1 1 15 15 PHE CB C 13 39.646 0.033 . 1 . . . . -10 PHE CB . 18786 1 34 . 1 1 15 15 PHE N N 15 120.864 0.028 . 1 . . . . -10 PHE N . 18786 1 35 . 1 1 16 16 GLN H H 1 8.223 0.001 . 1 . . . . -9 GLN H . 18786 1 36 . 1 1 16 16 GLN CA C 13 55.411 0.044 . 1 . . . . -9 GLN CA . 18786 1 37 . 1 1 16 16 GLN CB C 13 29.808 0.017 . 1 . . . . -9 GLN CB . 18786 1 38 . 1 1 16 16 GLN N N 15 122.687 0.043 . 1 . . . . -9 GLN N . 18786 1 39 . 1 1 17 17 GLY H H 1 7.845 0.001 . 1 . . . . -8 GLY H . 18786 1 40 . 1 1 17 17 GLY CA C 13 44.658 0.421 . 1 . . . . -8 GLY CA . 18786 1 41 . 1 1 17 17 GLY N N 15 109.695 0.008 . 1 . . . . -8 GLY N . 18786 1 42 . 1 1 18 18 PRO CA C 13 63.736 0.023 . 1 . . . . -7 PRO CA . 18786 1 43 . 1 1 18 18 PRO CB C 13 32.029 0.025 . 1 . . . . -7 PRO CB . 18786 1 44 . 1 1 19 19 GLY H H 1 8.675 0.001 . 1 . . . . -6 GLY H . 18786 1 45 . 1 1 19 19 GLY CA C 13 45.451 0.013 . 1 . . . . -6 GLY CA . 18786 1 46 . 1 1 19 19 GLY N N 15 110.272 0.015 . 1 . . . . -6 GLY N . 18786 1 47 . 1 1 20 20 SER H H 1 8.394 0.003 . 1 . . . . -5 SER H . 18786 1 48 . 1 1 20 20 SER CA C 13 58.742 0.089 . 1 . . . . -5 SER CA . 18786 1 49 . 1 1 20 20 SER CB C 13 64.019 0.021 . 1 . . . . -5 SER CB . 18786 1 50 . 1 1 20 20 SER N N 15 115.589 0.024 . 1 . . . . -5 SER N . 18786 1 51 . 1 1 21 21 GLU H H 1 8.631 0.001 . 1 . . . . -4 GLU H . 18786 1 52 . 1 1 21 21 GLU CA C 13 56.914 0.060 . 1 . . . . -4 GLU CA . 18786 1 53 . 1 1 21 21 GLU CB C 13 29.947 0.023 . 1 . . . . -4 GLU CB . 18786 1 54 . 1 1 21 21 GLU N N 15 122.549 0.048 . 1 . . . . -4 GLU N . 18786 1 55 . 1 1 22 22 PHE H H 1 8.168 0.001 . 1 . . . . -3 PHE H . 18786 1 56 . 1 1 22 22 PHE CA C 13 57.855 0.421 . 1 . . . . -3 PHE CA . 18786 1 57 . 1 1 22 22 PHE CB C 13 39.475 0.227 . 1 . . . . -3 PHE CB . 18786 1 58 . 1 1 22 22 PHE N N 15 120.843 0.019 . 1 . . . . -3 PHE N . 18786 1 59 . 1 1 23 23 HIS H H 1 8.137 0.001 . 1 . . . . -2 HIS H . 18786 1 60 . 1 1 23 23 HIS CA C 13 55.423 0.045 . 1 . . . . -2 HIS CA . 18786 1 61 . 1 1 23 23 HIS CB C 13 30.014 0.001 . 1 . . . . -2 HIS CB . 18786 1 62 . 1 1 23 23 HIS N N 15 121.248 0.014 . 1 . . . . -2 HIS N . 18786 1 63 . 1 1 24 24 GLU H H 1 8.358 0.001 . 1 . . . . -1 GLU H . 18786 1 64 . 1 1 24 24 GLU CA C 13 56.548 0.079 . 1 . . . . -1 GLU CA . 18786 1 65 . 1 1 24 24 GLU CB C 13 30.312 0.062 . 1 . . . . -1 GLU CB . 18786 1 66 . 1 1 24 24 GLU N N 15 122.356 0.035 . 1 . . . . -1 GLU N . 18786 1 67 . 1 1 25 25 LEU H H 1 8.352 0.001 . 1 . . . . 0 LEU H . 18786 1 68 . 1 1 25 25 LEU CA C 13 54.985 0.028 . 1 . . . . 0 LEU CA . 18786 1 69 . 1 1 25 25 LEU CB C 13 42.532 0.046 . 1 . . . . 0 LEU CB . 18786 1 70 . 1 1 25 25 LEU N N 15 123.776 0.008 . 1 . . . . 0 LEU N . 18786 1 71 . 1 1 26 26 ALA H H 1 8.455 0.002 . 1 . . . . 1 ALA H . 18786 1 72 . 1 1 26 26 ALA CA C 13 52.170 0.036 . 1 . . . . 1 ALA CA . 18786 1 73 . 1 1 26 26 ALA CB C 13 19.768 0.026 . 1 . . . . 1 ALA CB . 18786 1 74 . 1 1 26 26 ALA N N 15 125.292 0.025 . 1 . . . . 1 ALA N . 18786 1 75 . 1 1 27 27 LYS H H 1 8.213 0.001 . 1 . . . . 2 LYS H . 18786 1 76 . 1 1 27 27 LYS CA C 13 55.943 0.077 . 1 . . . . 2 LYS CA . 18786 1 77 . 1 1 27 27 LYS CB C 13 34.182 0.033 . 1 . . . . 2 LYS CB . 18786 1 78 . 1 1 27 27 LYS N N 15 119.138 0.034 . 1 . . . . 2 LYS N . 18786 1 79 . 1 1 28 28 GLN H H 1 8.783 0.002 . 1 . . . . 3 GLN H . 18786 1 80 . 1 1 28 28 GLN CA C 13 54.903 0.009 . 1 . . . . 3 GLN CA . 18786 1 81 . 1 1 28 28 GLN CB C 13 31.238 0.041 . 1 . . . . 3 GLN CB . 18786 1 82 . 1 1 28 28 GLN N N 15 121.026 0.015 . 1 . . . . 3 GLN N . 18786 1 83 . 1 1 29 29 GLU H H 1 8.399 0.002 . 1 . . . . 4 GLU H . 18786 1 84 . 1 1 29 29 GLU CA C 13 55.220 0.421 . 1 . . . . 4 GLU CA . 18786 1 85 . 1 1 29 29 GLU CB C 13 31.084 0.039 . 1 . . . . 4 GLU CB . 18786 1 86 . 1 1 29 29 GLU N N 15 123.876 0.034 . 1 . . . . 4 GLU N . 18786 1 87 . 1 1 30 30 ILE H H 1 9.254 0.004 . 1 . . . . 5 ILE H . 18786 1 88 . 1 1 30 30 ILE CA C 13 60.505 0.061 . 1 . . . . 5 ILE CA . 18786 1 89 . 1 1 30 30 ILE CB C 13 41.962 0.110 . 1 . . . . 5 ILE CB . 18786 1 90 . 1 1 30 30 ILE N N 15 125.679 0.058 . 1 . . . . 5 ILE N . 18786 1 91 . 1 1 31 31 ARG H H 1 8.508 0.001 . 1 . . . . 6 ARG H . 18786 1 92 . 1 1 31 31 ARG CA C 13 54.809 0.088 . 1 . . . . 6 ARG CA . 18786 1 93 . 1 1 31 31 ARG CB C 13 31.485 0.017 . 1 . . . . 6 ARG CB . 18786 1 94 . 1 1 31 31 ARG N N 15 126.516 0.039 . 1 . . . . 6 ARG N . 18786 1 95 . 1 1 32 32 VAL H H 1 8.960 0.004 . 1 . . . . 7 VAL H . 18786 1 96 . 1 1 32 32 VAL CA C 13 59.622 0.019 . 1 . . . . 7 VAL CA . 18786 1 97 . 1 1 32 32 VAL CB C 13 35.843 0.066 . 1 . . . . 7 VAL CB . 18786 1 98 . 1 1 32 32 VAL N N 15 121.403 0.051 . 1 . . . . 7 VAL N . 18786 1 99 . 1 1 33 33 ARG H H 1 8.479 0.002 . 1 . . . . 8 ARG H . 18786 1 100 . 1 1 33 33 ARG CA C 13 55.282 0.421 . 1 . . . . 8 ARG CA . 18786 1 101 . 1 1 33 33 ARG CB C 13 31.541 0.015 . 1 . . . . 8 ARG CB . 18786 1 102 . 1 1 33 33 ARG N N 15 125.326 0.049 . 1 . . . . 8 ARG N . 18786 1 103 . 1 1 34 34 VAL H H 1 8.790 0.001 . 1 . . . . 9 VAL H . 18786 1 104 . 1 1 34 34 VAL CA C 13 60.812 0.421 . 1 . . . . 9 VAL CA . 18786 1 105 . 1 1 34 34 VAL CB C 13 34.126 0.227 . 1 . . . . 9 VAL CB . 18786 1 106 . 1 1 34 34 VAL N N 15 123.411 0.013 . 1 . . . . 9 VAL N . 18786 1 107 . 1 1 35 35 GLU H H 1 8.532 0.002 . 1 . . . . 10 GLU H . 18786 1 108 . 1 1 35 35 GLU CA C 13 54.706 0.014 . 1 . . . . 10 GLU CA . 18786 1 109 . 1 1 35 35 GLU CB C 13 31.326 0.227 . 1 . . . . 10 GLU CB . 18786 1 110 . 1 1 35 35 GLU N N 15 124.977 0.048 . 1 . . . . 10 GLU N . 18786 1 111 . 1 1 36 36 LYS H H 1 8.274 0.002 . 1 . . . . 11 LYS H . 18786 1 112 . 1 1 36 36 LYS CA C 13 56.788 0.006 . 1 . . . . 11 LYS CA . 18786 1 113 . 1 1 36 36 LYS CB C 13 31.061 0.052 . 1 . . . . 11 LYS CB . 18786 1 114 . 1 1 36 36 LYS N N 15 122.817 0.033 . 1 . . . . 11 LYS N . 18786 1 115 . 1 1 37 37 ASP H H 1 8.294 0.002 . 1 . . . . 12 ASP H . 18786 1 116 . 1 1 37 37 ASP CA C 13 52.545 0.421 . 1 . . . . 12 ASP CA . 18786 1 117 . 1 1 37 37 ASP CB C 13 41.273 0.227 . 1 . . . . 12 ASP CB . 18786 1 118 . 1 1 37 37 ASP N N 15 125.785 0.036 . 1 . . . . 12 ASP N . 18786 1 119 . 1 1 38 38 PRO CA C 13 64.610 0.421 . 1 . . . . 13 PRO CA . 18786 1 120 . 1 1 38 38 PRO CB C 13 34.140 0.227 . 1 . . . . 13 PRO CB . 18786 1 121 . 1 1 39 39 GLU H H 1 8.069 0.001 . 1 . . . . 14 GLU H . 18786 1 122 . 1 1 39 39 GLU CA C 13 54.655 0.022 . 1 . . . . 14 GLU CA . 18786 1 123 . 1 1 39 39 GLU CB C 13 31.810 0.227 . 1 . . . . 14 GLU CB . 18786 1 124 . 1 1 39 39 GLU N N 15 121.325 0.014 . 1 . . . . 14 GLU N . 18786 1 125 . 1 1 40 40 LEU H H 1 8.751 0.001 . 1 . . . . 15 LEU H . 18786 1 126 . 1 1 40 40 LEU CA C 13 57.523 0.008 . 1 . . . . 15 LEU CA . 18786 1 127 . 1 1 40 40 LEU CB C 13 42.043 0.005 . 1 . . . . 15 LEU CB . 18786 1 128 . 1 1 40 40 LEU N N 15 120.637 0.049 . 1 . . . . 15 LEU N . 18786 1 129 . 1 1 41 41 GLY H H 1 8.272 0.002 . 1 . . . . 16 GLY H . 18786 1 130 . 1 1 41 41 GLY CA C 13 45.900 0.023 . 1 . . . . 16 GLY CA . 18786 1 131 . 1 1 41 41 GLY N N 15 102.109 0.025 . 1 . . . . 16 GLY N . 18786 1 132 . 1 1 42 42 PHE H H 1 7.039 0.001 . 1 . . . . 17 PHE H . 18786 1 133 . 1 1 42 42 PHE CA C 13 55.387 0.061 . 1 . . . . 17 PHE CA . 18786 1 134 . 1 1 42 42 PHE CB C 13 41.135 0.024 . 1 . . . . 17 PHE CB . 18786 1 135 . 1 1 42 42 PHE N N 15 112.411 0.011 . 1 . . . . 17 PHE N . 18786 1 136 . 1 1 43 43 SER H H 1 8.844 0.002 . 1 . . . . 18 SER H . 18786 1 137 . 1 1 43 43 SER CA C 13 56.667 0.008 . 1 . . . . 18 SER CA . 18786 1 138 . 1 1 43 43 SER CB C 13 66.216 0.064 . 1 . . . . 18 SER CB . 18786 1 139 . 1 1 43 43 SER N N 15 115.405 0.026 . 1 . . . . 18 SER N . 18786 1 140 . 1 1 44 44 ILE H H 1 8.770 0.003 . 1 . . . . 19 ILE H . 18786 1 141 . 1 1 44 44 ILE CA C 13 59.063 0.009 . 1 . . . . 19 ILE CA . 18786 1 142 . 1 1 44 44 ILE CB C 13 43.529 0.227 . 1 . . . . 19 ILE CB . 18786 1 143 . 1 1 44 44 ILE N N 15 113.701 0.049 . 1 . . . . 19 ILE N . 18786 1 144 . 1 1 45 45 SER H H 1 9.218 0.004 . 1 . . . . 20 SER H . 18786 1 145 . 1 1 45 45 SER CA C 13 57.600 0.019 . 1 . . . . 20 SER CA . 18786 1 146 . 1 1 45 45 SER CB C 13 66.759 0.022 . 1 . . . . 20 SER CB . 18786 1 147 . 1 1 45 45 SER N N 15 115.842 0.028 . 1 . . . . 20 SER N . 18786 1 148 . 1 1 46 46 GLY H H 1 8.476 0.002 . 1 . . . . 21 GLY H . 18786 1 149 . 1 1 46 46 GLY CA C 13 44.684 0.001 . 1 . . . . 21 GLY CA . 18786 1 150 . 1 1 46 46 GLY N N 15 109.184 0.019 . 1 . . . . 21 GLY N . 18786 1 151 . 1 1 47 47 GLY H H 1 7.314 0.003 . 1 . . . . 22 GLY H . 18786 1 152 . 1 1 47 47 GLY CA C 13 44.160 0.018 . 1 . . . . 22 GLY CA . 18786 1 153 . 1 1 47 47 GLY N N 15 109.354 0.040 . 1 . . . . 22 GLY N . 18786 1 154 . 1 1 48 48 VAL H H 1 8.274 0.001 . 1 . . . . 23 VAL H . 18786 1 155 . 1 1 48 48 VAL CA C 13 64.609 0.079 . 1 . . . . 23 VAL CA . 18786 1 156 . 1 1 48 48 VAL CB C 13 31.756 0.227 . 1 . . . . 23 VAL CB . 18786 1 157 . 1 1 48 48 VAL N N 15 122.186 0.065 . 1 . . . . 23 VAL N . 18786 1 158 . 1 1 49 49 GLY H H 1 9.523 0.002 . 1 . . . . 24 GLY H . 18786 1 159 . 1 1 49 49 GLY CA C 13 45.847 0.066 . 1 . . . . 24 GLY CA . 18786 1 160 . 1 1 49 49 GLY N N 15 117.992 0.026 . 1 . . . . 24 GLY N . 18786 1 161 . 1 1 50 50 GLY H H 1 8.062 0.001 . 1 . . . . 25 GLY H . 18786 1 162 . 1 1 50 50 GLY CA C 13 44.571 0.011 . 1 . . . . 25 GLY CA . 18786 1 163 . 1 1 50 50 GLY N N 15 107.416 0.035 . 1 . . . . 25 GLY N . 18786 1 164 . 1 1 51 51 ARG H H 1 8.603 0.003 . 1 . . . . 26 ARG H . 18786 1 165 . 1 1 51 51 ARG CA C 13 55.839 0.047 . 1 . . . . 26 ARG CA . 18786 1 166 . 1 1 51 51 ARG CB C 13 29.734 0.038 . 1 . . . . 26 ARG CB . 18786 1 167 . 1 1 51 51 ARG N N 15 117.676 0.037 . 1 . . . . 26 ARG N . 18786 1 168 . 1 1 52 52 GLY H H 1 8.324 0.001 . 1 . . . . 27 GLY H . 18786 1 169 . 1 1 52 52 GLY CA C 13 44.758 0.021 . 1 . . . . 27 GLY CA . 18786 1 170 . 1 1 52 52 GLY N N 15 108.479 0.010 . 1 . . . . 27 GLY N . 18786 1 171 . 1 1 53 53 ASN H H 1 8.084 0.003 . 1 . . . . 28 ASN H . 18786 1 172 . 1 1 53 53 ASN CA C 13 51.432 0.421 . 1 . . . . 28 ASN CA . 18786 1 173 . 1 1 53 53 ASN CB C 13 41.132 0.227 . 1 . . . . 28 ASN CB . 18786 1 174 . 1 1 53 53 ASN N N 15 115.111 0.017 . 1 . . . . 28 ASN N . 18786 1 175 . 1 1 54 54 PRO CA C 13 63.722 0.019 . 1 . . . . 29 PRO CA . 18786 1 176 . 1 1 54 54 PRO CB C 13 31.548 0.227 . 1 . . . . 29 PRO CB . 18786 1 177 . 1 1 55 55 PHE H H 1 8.087 0.002 . 1 . . . . 30 PHE H . 18786 1 178 . 1 1 55 55 PHE CA C 13 59.052 0.029 . 1 . . . . 30 PHE CA . 18786 1 179 . 1 1 55 55 PHE CB C 13 39.955 0.016 . 1 . . . . 30 PHE CB . 18786 1 180 . 1 1 55 55 PHE N N 15 119.539 0.030 . 1 . . . . 30 PHE N . 18786 1 181 . 1 1 56 56 ARG H H 1 8.627 0.001 . 1 . . . . 31 ARG H . 18786 1 182 . 1 1 56 56 ARG CA C 13 52.437 0.421 . 1 . . . . 31 ARG CA . 18786 1 183 . 1 1 56 56 ARG CB C 13 31.754 0.227 . 1 . . . . 31 ARG CB . 18786 1 184 . 1 1 56 56 ARG N N 15 119.240 0.022 . 1 . . . . 31 ARG N . 18786 1 185 . 1 1 57 57 PRO CA C 13 64.616 0.074 . 1 . . . . 32 PRO CA . 18786 1 186 . 1 1 57 57 PRO CB C 13 32.247 0.227 . 1 . . . . 32 PRO CB . 18786 1 187 . 1 1 58 58 ASP H H 1 8.528 0.001 . 1 . . . . 33 ASP H . 18786 1 188 . 1 1 58 58 ASP CA C 13 54.173 0.097 . 1 . . . . 33 ASP CA . 18786 1 189 . 1 1 58 58 ASP CB C 13 40.168 0.036 . 1 . . . . 33 ASP CB . 18786 1 190 . 1 1 58 58 ASP N N 15 115.533 0.023 . 1 . . . . 33 ASP N . 18786 1 191 . 1 1 59 59 ASP H H 1 7.776 0.001 . 1 . . . . 34 ASP H . 18786 1 192 . 1 1 59 59 ASP CA C 13 53.442 0.061 . 1 . . . . 34 ASP CA . 18786 1 193 . 1 1 59 59 ASP CB C 13 44.351 0.035 . 1 . . . . 34 ASP CB . 18786 1 194 . 1 1 59 59 ASP N N 15 121.774 0.022 . 1 . . . . 34 ASP N . 18786 1 195 . 1 1 60 60 ASP H H 1 8.550 0.002 . 1 . . . . 35 ASP H . 18786 1 196 . 1 1 60 60 ASP CA C 13 54.551 0.021 . 1 . . . . 35 ASP CA . 18786 1 197 . 1 1 60 60 ASP CB C 13 40.231 0.051 . 1 . . . . 35 ASP CB . 18786 1 198 . 1 1 60 60 ASP N N 15 127.161 0.033 . 1 . . . . 35 ASP N . 18786 1 199 . 1 1 61 61 GLY H H 1 9.439 0.001 . 1 . . . . 36 GLY H . 18786 1 200 . 1 1 61 61 GLY CA C 13 45.175 0.032 . 1 . . . . 36 GLY CA . 18786 1 201 . 1 1 61 61 GLY N N 15 106.888 0.035 . 1 . . . . 36 GLY N . 18786 1 202 . 1 1 62 62 ILE H H 1 9.239 0.003 . 1 . . . . 37 ILE H . 18786 1 203 . 1 1 62 62 ILE CA C 13 57.441 0.026 . 1 . . . . 37 ILE CA . 18786 1 204 . 1 1 62 62 ILE CB C 13 35.935 0.082 . 1 . . . . 37 ILE CB . 18786 1 205 . 1 1 62 62 ILE N N 15 121.305 0.025 . 1 . . . . 37 ILE N . 18786 1 206 . 1 1 63 63 PHE H H 1 8.951 0.005 . 1 . . . . 38 PHE H . 18786 1 207 . 1 1 63 63 PHE CA C 13 56.102 0.023 . 1 . . . . 38 PHE CA . 18786 1 208 . 1 1 63 63 PHE CB C 13 43.383 0.051 . 1 . . . . 38 PHE CB . 18786 1 209 . 1 1 63 63 PHE N N 15 124.107 0.020 . 1 . . . . 38 PHE N . 18786 1 210 . 1 1 64 64 VAL H H 1 9.420 0.001 . 1 . . . . 39 VAL H . 18786 1 211 . 1 1 64 64 VAL CA C 13 63.417 0.023 . 1 . . . . 39 VAL CA . 18786 1 212 . 1 1 64 64 VAL CB C 13 31.837 0.227 . 1 . . . . 39 VAL CB . 18786 1 213 . 1 1 64 64 VAL N N 15 123.425 0.015 . 1 . . . . 39 VAL N . 18786 1 214 . 1 1 65 65 THR H H 1 9.121 0.001 . 1 . . . . 40 THR H . 18786 1 215 . 1 1 65 65 THR CA C 13 63.098 0.421 . 1 . . . . 40 THR CA . 18786 1 216 . 1 1 65 65 THR CB C 13 69.450 0.227 . 1 . . . . 40 THR CB . 18786 1 217 . 1 1 65 65 THR N N 15 121.526 0.008 . 1 . . . . 40 THR N . 18786 1 218 . 1 1 66 66 ARG H H 1 7.472 0.002 . 1 . . . . 41 ARG H . 18786 1 219 . 1 1 66 66 ARG CA C 13 55.413 0.156 . 1 . . . . 41 ARG CA . 18786 1 220 . 1 1 66 66 ARG CB C 13 33.199 0.059 . 1 . . . . 41 ARG CB . 18786 1 221 . 1 1 66 66 ARG N N 15 119.833 0.033 . 1 . . . . 41 ARG N . 18786 1 222 . 1 1 67 67 VAL H H 1 8.791 0.001 . 1 . . . . 42 VAL H . 18786 1 223 . 1 1 67 67 VAL CA C 13 61.487 0.025 . 1 . . . . 42 VAL CA . 18786 1 224 . 1 1 67 67 VAL CB C 13 34.451 0.227 . 1 . . . . 42 VAL CB . 18786 1 225 . 1 1 67 67 VAL N N 15 123.153 0.049 . 1 . . . . 42 VAL N . 18786 1 226 . 1 1 68 68 GLN H H 1 8.526 0.002 . 1 . . . . 43 GLN H . 18786 1 227 . 1 1 68 68 GLN CA C 13 56.494 0.076 . 1 . . . . 43 GLN CA . 18786 1 228 . 1 1 68 68 GLN CB C 13 29.191 0.009 . 1 . . . . 43 GLN CB . 18786 1 229 . 1 1 68 68 GLN N N 15 126.094 0.033 . 1 . . . . 43 GLN N . 18786 1 230 . 1 1 69 69 ARG H H 1 8.602 0.001 . 1 . . . . 44 ARG H . 18786 1 231 . 1 1 69 69 ARG CA C 13 57.403 0.078 . 1 . . . . 44 ARG CA . 18786 1 232 . 1 1 69 69 ARG CB C 13 30.250 0.083 . 1 . . . . 44 ARG CB . 18786 1 233 . 1 1 69 69 ARG N N 15 120.641 0.057 . 1 . . . . 44 ARG N . 18786 1 234 . 1 1 70 70 ARG H H 1 7.971 0.002 . 1 . . . . 45 ARG H . 18786 1 235 . 1 1 70 70 ARG CA C 13 55.290 0.008 . 1 . . . . 45 ARG CA . 18786 1 236 . 1 1 70 70 ARG CB C 13 31.401 0.019 . 1 . . . . 45 ARG CB . 18786 1 237 . 1 1 70 70 ARG N N 15 116.750 0.038 . 1 . . . . 45 ARG N . 18786 1 238 . 1 1 71 71 GLY H H 1 8.357 0.001 . 1 . . . . 46 GLY H . 18786 1 239 . 1 1 71 71 GLY CA C 13 44.546 0.136 . 1 . . . . 46 GLY CA . 18786 1 240 . 1 1 71 71 GLY N N 15 108.511 0.007 . 1 . . . . 46 GLY N . 18786 1 241 . 1 1 72 72 SER H H 1 10.046 0.001 . 1 . . . . 47 SER H . 18786 1 242 . 1 1 72 72 SER CA C 13 61.719 0.421 . 1 . . . . 47 SER CA . 18786 1 243 . 1 1 72 72 SER CB C 13 63.384 0.077 . 1 . . . . 47 SER CB . 18786 1 244 . 1 1 72 72 SER N N 15 118.815 0.062 . 1 . . . . 47 SER N . 18786 1 245 . 1 1 73 73 ALA H H 1 8.960 0.002 . 1 . . . . 48 ALA H . 18786 1 246 . 1 1 73 73 ALA CA C 13 54.939 0.025 . 1 . . . . 48 ALA CA . 18786 1 247 . 1 1 73 73 ALA CB C 13 18.926 0.017 . 1 . . . . 48 ALA CB . 18786 1 248 . 1 1 73 73 ALA N N 15 122.358 0.035 . 1 . . . . 48 ALA N . 18786 1 249 . 1 1 74 74 SER H H 1 7.752 0.001 . 1 . . . . 49 SER H . 18786 1 250 . 1 1 74 74 SER CA C 13 61.280 0.008 . 1 . . . . 49 SER CA . 18786 1 251 . 1 1 74 74 SER CB C 13 63.878 0.016 . 1 . . . . 49 SER CB . 18786 1 252 . 1 1 74 74 SER N N 15 112.672 0.023 . 1 . . . . 49 SER N . 18786 1 253 . 1 1 75 75 LYS H H 1 7.651 0.003 . 1 . . . . 50 LYS H . 18786 1 254 . 1 1 75 75 LYS CA C 13 56.570 0.057 . 1 . . . . 50 LYS CA . 18786 1 255 . 1 1 75 75 LYS CB C 13 32.842 0.045 . 1 . . . . 50 LYS CB . 18786 1 256 . 1 1 75 75 LYS N N 15 119.319 0.019 . 1 . . . . 50 LYS N . 18786 1 257 . 1 1 76 76 LEU H H 1 7.512 0.001 . 1 . . . . 51 LEU H . 18786 1 258 . 1 1 76 76 LEU CA C 13 55.890 0.124 . 1 . . . . 51 LEU CA . 18786 1 259 . 1 1 76 76 LEU CB C 13 46.171 0.011 . 1 . . . . 51 LEU CB . 18786 1 260 . 1 1 76 76 LEU N N 15 118.105 0.048 . 1 . . . . 51 LEU N . 18786 1 261 . 1 1 77 77 LEU H H 1 7.940 0.001 . 1 . . . . 52 LEU H . 18786 1 262 . 1 1 77 77 LEU CA C 13 52.834 0.005 . 1 . . . . 52 LEU CA . 18786 1 263 . 1 1 77 77 LEU CB C 13 46.055 0.007 . 1 . . . . 52 LEU CB . 18786 1 264 . 1 1 77 77 LEU N N 15 117.712 0.009 . 1 . . . . 52 LEU N . 18786 1 265 . 1 1 78 78 GLN H H 1 8.857 0.002 . 1 . . . . 53 GLN H . 18786 1 266 . 1 1 78 78 GLN CA C 13 52.576 0.421 . 1 . . . . 53 GLN CA . 18786 1 267 . 1 1 78 78 GLN CB C 13 30.536 0.227 . 1 . . . . 53 GLN CB . 18786 1 268 . 1 1 78 78 GLN N N 15 119.210 0.029 . 1 . . . . 53 GLN N . 18786 1 269 . 1 1 79 79 PRO CA C 13 63.294 0.096 . 1 . . . . 54 PRO CA . 18786 1 270 . 1 1 79 79 PRO CB C 13 31.147 0.067 . 1 . . . . 54 PRO CB . 18786 1 271 . 1 1 80 80 GLY H H 1 8.932 0.005 . 1 . . . . 55 GLY H . 18786 1 272 . 1 1 80 80 GLY CA C 13 43.670 0.053 . 1 . . . . 55 GLY CA . 18786 1 273 . 1 1 80 80 GLY N N 15 116.814 0.043 . 1 . . . . 55 GLY N . 18786 1 274 . 1 1 81 81 ASP H H 1 7.703 0.001 . 1 . . . . 56 ASP H . 18786 1 275 . 1 1 81 81 ASP CA C 13 55.784 0.039 . 1 . . . . 56 ASP CA . 18786 1 276 . 1 1 81 81 ASP CB C 13 41.470 0.007 . 1 . . . . 56 ASP CB . 18786 1 277 . 1 1 81 81 ASP N N 15 123.243 0.046 . 1 . . . . 56 ASP N . 18786 1 278 . 1 1 82 82 LYS H H 1 8.328 0.001 . 1 . . . . 57 LYS H . 18786 1 279 . 1 1 82 82 LYS CA C 13 54.441 0.041 . 1 . . . . 57 LYS CA . 18786 1 280 . 1 1 82 82 LYS CB C 13 34.907 0.013 . 1 . . . . 57 LYS CB . 18786 1 281 . 1 1 82 82 LYS N N 15 124.647 0.041 . 1 . . . . 57 LYS N . 18786 1 282 . 1 1 83 83 ILE H H 1 8.677 0.002 . 1 . . . . 58 ILE H . 18786 1 283 . 1 1 83 83 ILE CA C 13 61.901 0.031 . 1 . . . . 58 ILE CA . 18786 1 284 . 1 1 83 83 ILE CB C 13 39.371 0.227 . 1 . . . . 58 ILE CB . 18786 1 285 . 1 1 83 83 ILE N N 15 125.887 0.056 . 1 . . . . 58 ILE N . 18786 1 286 . 1 1 84 84 ILE H H 1 8.918 0.001 . 1 . . . . 59 ILE H . 18786 1 287 . 1 1 84 84 ILE CA C 13 61.430 0.002 . 1 . . . . 59 ILE CA . 18786 1 288 . 1 1 84 84 ILE CB C 13 38.507 0.011 . 1 . . . . 59 ILE CB . 18786 1 289 . 1 1 84 84 ILE N N 15 121.539 0.074 . 1 . . . . 59 ILE N . 18786 1 290 . 1 1 85 85 GLN H H 1 7.829 0.001 . 1 . . . . 60 GLN H . 18786 1 291 . 1 1 85 85 GLN CA C 13 55.471 0.041 . 1 . . . . 60 GLN CA . 18786 1 292 . 1 1 85 85 GLN CB C 13 33.860 0.001 . 1 . . . . 60 GLN CB . 18786 1 293 . 1 1 85 85 GLN N N 15 124.390 0.025 . 1 . . . . 60 GLN N . 18786 1 294 . 1 1 86 86 ALA H H 1 8.585 0.002 . 1 . . . . 61 ALA H . 18786 1 295 . 1 1 86 86 ALA CA C 13 50.927 0.016 . 1 . . . . 61 ALA CA . 18786 1 296 . 1 1 86 86 ALA CB C 13 22.120 0.004 . 1 . . . . 61 ALA CB . 18786 1 297 . 1 1 86 86 ALA N N 15 125.680 0.048 . 1 . . . . 61 ALA N . 18786 1 298 . 1 1 87 87 ASN H H 1 9.545 0.002 . 1 . . . . 62 ASN H . 18786 1 299 . 1 1 87 87 ASN CA C 13 53.547 0.062 . 1 . . . . 62 ASN CA . 18786 1 300 . 1 1 87 87 ASN CB C 13 36.558 0.080 . 1 . . . . 62 ASN CB . 18786 1 301 . 1 1 87 87 ASN N N 15 124.344 0.019 . 1 . . . . 62 ASN N . 18786 1 302 . 1 1 88 88 GLY H H 1 8.421 0.001 . 1 . . . . 63 GLY H . 18786 1 303 . 1 1 88 88 GLY CA C 13 45.510 0.003 . 1 . . . . 63 GLY CA . 18786 1 304 . 1 1 88 88 GLY N N 15 102.147 0.067 . 1 . . . . 63 GLY N . 18786 1 305 . 1 1 89 89 TYR H H 1 8.455 0.002 . 1 . . . . 64 TYR H . 18786 1 306 . 1 1 89 89 TYR CA C 13 57.994 0.074 . 1 . . . . 64 TYR CA . 18786 1 307 . 1 1 89 89 TYR CB C 13 38.847 0.008 . 1 . . . . 64 TYR CB . 18786 1 308 . 1 1 89 89 TYR N N 15 121.079 0.015 . 1 . . . . 64 TYR N . 18786 1 309 . 1 1 90 90 SER H H 1 9.029 0.004 . 1 . . . . 65 SER H . 18786 1 310 . 1 1 90 90 SER CA C 13 59.090 0.059 . 1 . . . . 65 SER CA . 18786 1 311 . 1 1 90 90 SER CB C 13 63.935 0.161 . 1 . . . . 65 SER CB . 18786 1 312 . 1 1 90 90 SER N N 15 117.740 0.034 . 1 . . . . 65 SER N . 18786 1 313 . 1 1 91 91 PHE H H 1 8.584 0.002 . 1 . . . . 66 PHE H . 18786 1 314 . 1 1 91 91 PHE CA C 13 55.242 0.421 . 1 . . . . 66 PHE CA . 18786 1 315 . 1 1 91 91 PHE CB C 13 38.311 0.085 . 1 . . . . 66 PHE CB . 18786 1 316 . 1 1 91 91 PHE N N 15 129.392 0.065 . 1 . . . . 66 PHE N . 18786 1 317 . 1 1 92 92 ILE H H 1 8.230 0.002 . 1 . . . . 67 ILE H . 18786 1 318 . 1 1 92 92 ILE CA C 13 61.561 0.046 . 1 . . . . 67 ILE CA . 18786 1 319 . 1 1 92 92 ILE CB C 13 36.869 0.010 . 1 . . . . 67 ILE CB . 18786 1 320 . 1 1 92 92 ILE N N 15 123.415 0.037 . 1 . . . . 67 ILE N . 18786 1 321 . 1 1 93 93 ASN H H 1 9.105 0.004 . 1 . . . . 68 ASN H . 18786 1 322 . 1 1 93 93 ASN CA C 13 54.273 0.072 . 1 . . . . 68 ASN CA . 18786 1 323 . 1 1 93 93 ASN CB C 13 37.460 0.068 . 1 . . . . 68 ASN CB . 18786 1 324 . 1 1 93 93 ASN N N 15 123.955 0.035 . 1 . . . . 68 ASN N . 18786 1 325 . 1 1 94 94 ILE H H 1 7.690 0.002 . 1 . . . . 69 ILE H . 18786 1 326 . 1 1 94 94 ILE CA C 13 60.132 0.001 . 1 . . . . 69 ILE CA . 18786 1 327 . 1 1 94 94 ILE CB C 13 42.040 0.227 . 1 . . . . 69 ILE CB . 18786 1 328 . 1 1 94 94 ILE N N 15 116.531 0.038 . 1 . . . . 69 ILE N . 18786 1 329 . 1 1 95 95 GLU H H 1 8.562 0.012 . 1 . . . . 70 GLU H . 18786 1 330 . 1 1 95 95 GLU CA C 13 56.681 0.005 . 1 . . . . 70 GLU CA . 18786 1 331 . 1 1 95 95 GLU CB C 13 30.870 0.069 . 1 . . . . 70 GLU CB . 18786 1 332 . 1 1 95 95 GLU N N 15 125.770 0.145 . 1 . . . . 70 GLU N . 18786 1 333 . 1 1 96 96 HIS H H 1 9.530 0.001 . 1 . . . . 71 HIS H . 18786 1 334 . 1 1 96 96 HIS CA C 13 61.862 0.052 . 1 . . . . 71 HIS CA . 18786 1 335 . 1 1 96 96 HIS CB C 13 30.277 0.227 . 1 . . . . 71 HIS CB . 18786 1 336 . 1 1 96 96 HIS N N 15 124.162 0.035 . 1 . . . . 71 HIS N . 18786 1 337 . 1 1 97 97 GLY H H 1 8.912 0.002 . 1 . . . . 72 GLY H . 18786 1 338 . 1 1 97 97 GLY CA C 13 47.052 0.008 . 1 . . . . 72 GLY CA . 18786 1 339 . 1 1 97 97 GLY N N 15 103.908 0.046 . 1 . . . . 72 GLY N . 18786 1 340 . 1 1 98 98 GLN H H 1 7.064 0.002 . 1 . . . . 73 GLN H . 18786 1 341 . 1 1 98 98 GLN CA C 13 57.862 0.018 . 1 . . . . 73 GLN CA . 18786 1 342 . 1 1 98 98 GLN CB C 13 28.068 0.032 . 1 . . . . 73 GLN CB . 18786 1 343 . 1 1 98 98 GLN N N 15 121.495 0.045 . 1 . . . . 73 GLN N . 18786 1 344 . 1 1 99 99 ALA H H 1 7.660 0.002 . 1 . . . . 74 ALA H . 18786 1 345 . 1 1 99 99 ALA CA C 13 55.210 0.016 . 1 . . . . 74 ALA CA . 18786 1 346 . 1 1 99 99 ALA CB C 13 18.092 0.055 . 1 . . . . 74 ALA CB . 18786 1 347 . 1 1 99 99 ALA N N 15 122.442 0.047 . 1 . . . . 74 ALA N . 18786 1 348 . 1 1 100 100 VAL H H 1 7.958 0.002 . 1 . . . . 75 VAL H . 18786 1 349 . 1 1 100 100 VAL CA C 13 66.668 0.015 . 1 . . . . 75 VAL CA . 18786 1 350 . 1 1 100 100 VAL CB C 13 32.052 0.041 . 1 . . . . 75 VAL CB . 18786 1 351 . 1 1 100 100 VAL N N 15 115.600 0.016 . 1 . . . . 75 VAL N . 18786 1 352 . 1 1 101 101 SER H H 1 7.802 0.002 . 1 . . . . 76 SER H . 18786 1 353 . 1 1 101 101 SER CA C 13 61.756 0.298 . 1 . . . . 76 SER CA . 18786 1 354 . 1 1 101 101 SER CB C 13 62.715 0.084 . 1 . . . . 76 SER CB . 18786 1 355 . 1 1 101 101 SER N N 15 114.304 0.009 . 1 . . . . 76 SER N . 18786 1 356 . 1 1 102 102 LEU H H 1 8.128 0.001 . 1 . . . . 77 LEU H . 18786 1 357 . 1 1 102 102 LEU CA C 13 57.694 0.028 . 1 . . . . 77 LEU CA . 18786 1 358 . 1 1 102 102 LEU CB C 13 41.939 0.048 . 1 . . . . 77 LEU CB . 18786 1 359 . 1 1 102 102 LEU N N 15 122.755 0.049 . 1 . . . . 77 LEU N . 18786 1 360 . 1 1 103 103 LEU H H 1 7.717 0.002 . 1 . . . . 78 LEU H . 18786 1 361 . 1 1 103 103 LEU CA C 13 57.843 0.023 . 1 . . . . 78 LEU CA . 18786 1 362 . 1 1 103 103 LEU CB C 13 41.121 0.007 . 1 . . . . 78 LEU CB . 18786 1 363 . 1 1 103 103 LEU N N 15 115.713 0.029 . 1 . . . . 78 LEU N . 18786 1 364 . 1 1 104 104 LYS H H 1 7.669 0.001 . 1 . . . . 79 LYS H . 18786 1 365 . 1 1 104 104 LYS CA C 13 59.042 0.014 . 1 . . . . 79 LYS CA . 18786 1 366 . 1 1 104 104 LYS CB C 13 32.688 0.021 . 1 . . . . 79 LYS CB . 18786 1 367 . 1 1 104 104 LYS N N 15 116.744 0.034 . 1 . . . . 79 LYS N . 18786 1 368 . 1 1 105 105 THR H H 1 7.536 0.003 . 1 . . . . 80 THR H . 18786 1 369 . 1 1 105 105 THR CA C 13 63.981 0.421 . 1 . . . . 80 THR CA . 18786 1 370 . 1 1 105 105 THR CB C 13 69.996 0.002 . 1 . . . . 80 THR CB . 18786 1 371 . 1 1 105 105 THR N N 15 111.308 0.023 . 1 . . . . 80 THR N . 18786 1 372 . 1 1 106 106 PHE H H 1 7.145 0.002 . 1 . . . . 81 PHE H . 18786 1 373 . 1 1 106 106 PHE CA C 13 55.532 0.037 . 1 . . . . 81 PHE CA . 18786 1 374 . 1 1 106 106 PHE CB C 13 38.374 0.052 . 1 . . . . 81 PHE CB . 18786 1 375 . 1 1 106 106 PHE N N 15 121.142 0.003 . 1 . . . . 81 PHE N . 18786 1 376 . 1 1 107 107 GLN H H 1 8.907 0.002 . 1 . . . . 82 GLN H . 18786 1 377 . 1 1 107 107 GLN CA C 13 55.757 0.421 . 1 . . . . 82 GLN CA . 18786 1 378 . 1 1 107 107 GLN CB C 13 30.455 0.084 . 1 . . . . 82 GLN CB . 18786 1 379 . 1 1 107 107 GLN N N 15 121.264 0.040 . 1 . . . . 82 GLN N . 18786 1 380 . 1 1 108 108 ASN H H 1 9.000 0.002 . 1 . . . . 83 ASN H . 18786 1 381 . 1 1 108 108 ASN CA C 13 57.313 0.035 . 1 . . . . 83 ASN CA . 18786 1 382 . 1 1 108 108 ASN CB C 13 38.721 0.026 . 1 . . . . 83 ASN CB . 18786 1 383 . 1 1 108 108 ASN N N 15 115.885 0.031 . 1 . . . . 83 ASN N . 18786 1 384 . 1 1 109 109 THR H H 1 8.554 0.001 . 1 . . . . 84 THR H . 18786 1 385 . 1 1 109 109 THR CA C 13 62.065 0.050 . 1 . . . . 84 THR CA . 18786 1 386 . 1 1 109 109 THR CB C 13 71.047 0.021 . 1 . . . . 84 THR CB . 18786 1 387 . 1 1 109 109 THR N N 15 117.046 0.025 . 1 . . . . 84 THR N . 18786 1 388 . 1 1 110 110 VAL H H 1 9.233 0.002 . 1 . . . . 85 VAL H . 18786 1 389 . 1 1 110 110 VAL CA C 13 61.074 0.018 . 1 . . . . 85 VAL CA . 18786 1 390 . 1 1 110 110 VAL CB C 13 33.995 0.060 . 1 . . . . 85 VAL CB . 18786 1 391 . 1 1 110 110 VAL N N 15 125.476 0.022 . 1 . . . . 85 VAL N . 18786 1 392 . 1 1 111 111 GLU H H 1 8.817 0.002 . 1 . . . . 86 GLU H . 18786 1 393 . 1 1 111 111 GLU CA C 13 55.248 0.026 . 1 . . . . 86 GLU CA . 18786 1 394 . 1 1 111 111 GLU CB C 13 30.280 0.013 . 1 . . . . 86 GLU CB . 18786 1 395 . 1 1 111 111 GLU N N 15 128.192 0.015 . 1 . . . . 86 GLU N . 18786 1 396 . 1 1 112 112 LEU H H 1 9.436 0.002 . 1 . . . . 87 LEU H . 18786 1 397 . 1 1 112 112 LEU CA C 13 53.206 0.421 . 1 . . . . 87 LEU CA . 18786 1 398 . 1 1 112 112 LEU CB C 13 45.166 0.062 . 1 . . . . 87 LEU CB . 18786 1 399 . 1 1 112 112 LEU N N 15 128.566 0.041 . 1 . . . . 87 LEU N . 18786 1 400 . 1 1 113 113 ILE H H 1 8.270 0.001 . 1 . . . . 88 ILE H . 18786 1 401 . 1 1 113 113 ILE CA C 13 61.321 0.033 . 1 . . . . 88 ILE CA . 18786 1 402 . 1 1 113 113 ILE CB C 13 37.516 0.057 . 1 . . . . 88 ILE CB . 18786 1 403 . 1 1 113 113 ILE N N 15 120.683 0.047 . 1 . . . . 88 ILE N . 18786 1 404 . 1 1 114 114 ILE H H 1 9.163 0.003 . 1 . . . . 89 ILE H . 18786 1 405 . 1 1 114 114 ILE CA C 13 57.255 0.028 . 1 . . . . 89 ILE CA . 18786 1 406 . 1 1 114 114 ILE CB C 13 42.358 0.027 . 1 . . . . 89 ILE CB . 18786 1 407 . 1 1 114 114 ILE N N 15 123.497 0.032 . 1 . . . . 89 ILE N . 18786 1 408 . 1 1 115 115 VAL H H 1 9.108 0.003 . 1 . . . . 90 VAL H . 18786 1 409 . 1 1 115 115 VAL CA C 13 61.437 0.066 . 1 . . . . 90 VAL CA . 18786 1 410 . 1 1 115 115 VAL CB C 13 34.290 0.070 . 1 . . . . 90 VAL CB . 18786 1 411 . 1 1 115 115 VAL N N 15 120.063 0.015 . 1 . . . . 90 VAL N . 18786 1 412 . 1 1 116 116 ARG H H 1 8.982 0.001 . 1 . . . . 91 ARG H . 18786 1 413 . 1 1 116 116 ARG CA C 13 54.564 0.071 . 1 . . . . 91 ARG CA . 18786 1 414 . 1 1 116 116 ARG CB C 13 34.673 0.227 . 1 . . . . 91 ARG CB . 18786 1 415 . 1 1 116 116 ARG N N 15 131.509 0.017 . 1 . . . . 91 ARG N . 18786 1 416 . 1 1 117 117 GLU H H 1 8.991 0.002 . 1 . . . . 92 GLU H . 18786 1 417 . 1 1 117 117 GLU CA C 13 56.493 0.042 . 1 . . . . 92 GLU CA . 18786 1 418 . 1 1 117 117 GLU CB C 13 30.363 0.021 . 1 . . . . 92 GLU CB . 18786 1 419 . 1 1 117 117 GLU N N 15 126.642 0.025 . 1 . . . . 92 GLU N . 18786 1 420 . 1 1 118 118 VAL H H 1 8.510 0.002 . 1 . . . . 93 VAL H . 18786 1 421 . 1 1 118 118 VAL CA C 13 61.700 0.007 . 1 . . . . 93 VAL CA . 18786 1 422 . 1 1 118 118 VAL CB C 13 33.468 0.047 . 1 . . . . 93 VAL CB . 18786 1 423 . 1 1 118 118 VAL N N 15 122.458 0.021 . 1 . . . . 93 VAL N . 18786 1 424 . 1 1 119 119 SER H H 1 8.485 0.001 . 1 . . . . 94 SER H . 18786 1 425 . 1 1 119 119 SER CA C 13 58.375 0.070 . 1 . . . . 94 SER CA . 18786 1 426 . 1 1 119 119 SER CB C 13 64.244 0.010 . 1 . . . . 94 SER CB . 18786 1 427 . 1 1 119 119 SER N N 15 120.042 0.036 . 1 . . . . 94 SER N . 18786 1 428 . 1 1 120 120 SER H H 1 8.102 0.001 . 1 . . . . 95 SER H . 18786 1 429 . 1 1 120 120 SER CA C 13 59.974 0.421 . 1 . . . . 95 SER CA . 18786 1 430 . 1 1 120 120 SER CB C 13 64.912 0.227 . 1 . . . . 95 SER CB . 18786 1 431 . 1 1 120 120 SER N N 15 123.726 0.019 . 1 . . . . 95 SER N . 18786 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 18786 _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 HNCACB' . . . 18786 2 2 '3D CBCA(CO)NH' . . . 18786 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 17 17 GLY H H 1 7.529 0.002 . 1 . . . . -8 GLY H . 18786 2 2 . 1 1 17 17 GLY CA C 13 44.380 0.421 . 1 . . . . -8 GLY CA . 18786 2 3 . 1 1 17 17 GLY N N 15 109.213 0.047 . 1 . . . . -8 GLY N . 18786 2 4 . 1 1 20 20 SER H H 1 8.183 0.001 . 1 . . . . -5 SER H . 18786 2 5 . 1 1 20 20 SER N N 15 115.428 0.006 . 1 . . . . -5 SER N . 18786 2 6 . 1 1 21 21 GLU H H 1 8.552 0.001 . 1 . . . . -4 GLU H . 18786 2 7 . 1 1 21 21 GLU N N 15 122.536 0.035 . 1 . . . . -4 GLU N . 18786 2 stop_ save_