data_18772 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18772 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Staphylococcal Complement Inhibitor SCIN-A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-09 _Entry.Accession_date 2012-10-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Brandon Garcia . . . 18772 2 John Laity . . . 18772 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18772 heteronucl_NOEs 1 18772 heteronucl_T1_relaxation 1 18772 heteronucl_T2_relaxation 1 18772 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 18772 '15N chemical shifts' 78 18772 '1H chemical shifts' 78 18772 'heteronuclear NOE values' 84 18772 'T1 relaxation values' 63 18772 'T2 relaxation values' 85 18772 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-18 2012-10-09 update BMRB 'update entry citation' 18772 1 . . 2013-01-29 2012-10-09 original author 'original release' 18772 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18773 SCIN-B 18772 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18772 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23233676 _Citation.Full_citation . _Citation.Title 'A Structurally Dynamic N-terminal Helix Is a Key Functional Determinant in Staphylococcal Complement Inhibitor (SCIN) Proteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 4 _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 2870 _Citation.Page_last 2881 _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 Brandon Garcia . L. . 18772 1 2 Brady Summers . J. . 18772 1 3 Kasra Ramyar . X. . 18772 1 4 Apostolia Tzekou . . . 18772 1 5 Zhuoer Lin . . . 18772 1 6 Daniel Ricklin . . . 18772 1 7 John Lambris . D. . 18772 1 8 John Laity . H. . 18772 1 9 Brian Geisbrecht . V. . 18772 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18772 _Assembly.ID 1 _Assembly.Name SCIN-A _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 SCIN-A 1 $SCIN-A A . yes native no no . . . 18772 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SCIN-A _Entity.Sf_category entity _Entity.Sf_framecode SCIN-A _Entity.Entry_ID 18772 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SCIN-A _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 ; STSLPTSNEYQNEKLANELK SLLDELNVNELATGSLNTYY KRTIKISGQKAMYALKSKDF KKMSEAKYQLQKIYNEIDEA LKSKY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2QFF . "Crystal Structure Of Staphylococcal Complement Inhibitor" . . . . . 96.47 82 97.56 97.56 2.42e-46 . . . . 18772 1 2 no PDB 2WIN . "C3 Convertase (C3bbb) Stabilized By Scin" . . . . . 100.00 92 100.00 100.00 2.58e-51 . . . . 18772 1 3 no PDB 3L3O . "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement Component C3c" . . . . . 100.00 88 100.00 100.00 1.18e-50 . . . . 18772 1 4 no PDB 3L5N . "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement Component C3b" . . . . . 100.00 88 100.00 100.00 1.18e-50 . . . . 18772 1 5 no PDB 3NMS . "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement C3c" . . . . . 100.00 88 100.00 100.00 1.18e-50 . . . . 18772 1 6 no PDB 3OHX . "Molecular Basis For Complement Recognition And Inhibition Determined By Crystallographic Studies Of The Staphylococcal Compleme" . . . . . 100.00 88 100.00 100.00 1.18e-50 . . . . 18772 1 7 no DBJ BAB43028 . "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 8 no DBJ BAB58104 . "hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 9 no DBJ BAB95749 . "hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 10 no DBJ BAF68148 . "staphylococcal complement inhibitor SCIN [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 11 no DBJ BAF78810 . "hypothetical protein SAHV_1927 [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 12 no EMBL CAG41021 . "putative exported protein [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 13 no EMBL CAG43672 . "putative exported protein [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 14 no EMBL CBI49810 . "staphylococcal complement inhibitor SCIN [Staphylococcus aureus subsp. aureus TW20]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 15 no EMBL CBX35157 . "staphylococcal complement inhibitor (SCIN) [Staphylococcus aureus subsp. aureus ECT-R 2]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 16 no EMBL CCE59622 . "putative exported protein [Staphylococcus argenteus]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 17 no GB AAL82379 . "involved in expression of fibrinogen binding protein [Staphylococcus phage 13]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 18 no GB ABD22701 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 19 no GB ABD31213 . "conserved hypothetical phage protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 20 no GB ABF73224 . "Staphylococcal complement inhibitor [Staphylococcus phage phiNM3]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 21 no GB ABQ49783 . "hypothetical protein SaurJH9_1999 [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 22 no REF NP_803404 . "involved in expression of fibrinogen binding protein [Staphylococcus phage 13]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 23 no REF NP_835579 . "hypothetical protein SA1754 [Staphylococcus phage phiN315]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 24 no REF WP_000702262 . "MULTISPECIES: hypothetical protein [Bacteria]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 25 no REF WP_000702263 . "hypothetical protein [Staphylococcus aureus]" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 26 no REF WP_001591359 . "complement inhibitor SCIN [Staphylococcus aureus]" . . . . . 96.47 82 98.78 100.00 2.86e-48 . . . . 18772 1 27 no SP A6QIG6 . "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 28 no SP A7X482 . "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 29 no SP Q2FFF8 . "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 1 30 no SP Q2FWV6 . "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 116 98.82 98.82 1.99e-49 . . . . 18772 1 31 no SP Q6G7Z2 . "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" . . . . . 100.00 116 100.00 100.00 1.27e-50 . . . . 18772 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 . SER . 18772 1 2 . THR . 18772 1 3 . SER . 18772 1 4 . LEU . 18772 1 5 . PRO . 18772 1 6 . THR . 18772 1 7 . SER . 18772 1 8 . ASN . 18772 1 9 . GLU . 18772 1 10 . TYR . 18772 1 11 . GLN . 18772 1 12 . ASN . 18772 1 13 . GLU . 18772 1 14 . LYS . 18772 1 15 . LEU . 18772 1 16 . ALA . 18772 1 17 . ASN . 18772 1 18 . GLU . 18772 1 19 . LEU . 18772 1 20 . LYS . 18772 1 21 . SER . 18772 1 22 . LEU . 18772 1 23 . LEU . 18772 1 24 . ASP . 18772 1 25 . GLU . 18772 1 26 . LEU . 18772 1 27 . ASN . 18772 1 28 . VAL . 18772 1 29 . ASN . 18772 1 30 . GLU . 18772 1 31 . LEU . 18772 1 32 . ALA . 18772 1 33 . THR . 18772 1 34 . GLY . 18772 1 35 . SER . 18772 1 36 . LEU . 18772 1 37 . ASN . 18772 1 38 . THR . 18772 1 39 . TYR . 18772 1 40 . TYR . 18772 1 41 . LYS . 18772 1 42 . ARG . 18772 1 43 . THR . 18772 1 44 . ILE . 18772 1 45 . LYS . 18772 1 46 . ILE . 18772 1 47 . SER . 18772 1 48 . GLY . 18772 1 49 . GLN . 18772 1 50 . LYS . 18772 1 51 . ALA . 18772 1 52 . MET . 18772 1 53 . TYR . 18772 1 54 . ALA . 18772 1 55 . LEU . 18772 1 56 . LYS . 18772 1 57 . SER . 18772 1 58 . LYS . 18772 1 59 . ASP . 18772 1 60 . PHE . 18772 1 61 . LYS . 18772 1 62 . LYS . 18772 1 63 . MET . 18772 1 64 . SER . 18772 1 65 . GLU . 18772 1 66 . ALA . 18772 1 67 . LYS . 18772 1 68 . TYR . 18772 1 69 . GLN . 18772 1 70 . LEU . 18772 1 71 . GLN . 18772 1 72 . LYS . 18772 1 73 . ILE . 18772 1 74 . TYR . 18772 1 75 . ASN . 18772 1 76 . GLU . 18772 1 77 . ILE . 18772 1 78 . ASP . 18772 1 79 . GLU . 18772 1 80 . ALA . 18772 1 81 . LEU . 18772 1 82 . LYS . 18772 1 83 . SER . 18772 1 84 . LYS . 18772 1 85 . TYR . 18772 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 . SER 1 1 18772 1 . THR 2 2 18772 1 . SER 3 3 18772 1 . LEU 4 4 18772 1 . PRO 5 5 18772 1 . THR 6 6 18772 1 . SER 7 7 18772 1 . ASN 8 8 18772 1 . GLU 9 9 18772 1 . TYR 10 10 18772 1 . GLN 11 11 18772 1 . ASN 12 12 18772 1 . GLU 13 13 18772 1 . LYS 14 14 18772 1 . LEU 15 15 18772 1 . ALA 16 16 18772 1 . ASN 17 17 18772 1 . GLU 18 18 18772 1 . LEU 19 19 18772 1 . LYS 20 20 18772 1 . SER 21 21 18772 1 . LEU 22 22 18772 1 . LEU 23 23 18772 1 . ASP 24 24 18772 1 . GLU 25 25 18772 1 . LEU 26 26 18772 1 . ASN 27 27 18772 1 . VAL 28 28 18772 1 . ASN 29 29 18772 1 . GLU 30 30 18772 1 . LEU 31 31 18772 1 . ALA 32 32 18772 1 . THR 33 33 18772 1 . GLY 34 34 18772 1 . SER 35 35 18772 1 . LEU 36 36 18772 1 . ASN 37 37 18772 1 . THR 38 38 18772 1 . TYR 39 39 18772 1 . TYR 40 40 18772 1 . LYS 41 41 18772 1 . ARG 42 42 18772 1 . THR 43 43 18772 1 . ILE 44 44 18772 1 . LYS 45 45 18772 1 . ILE 46 46 18772 1 . SER 47 47 18772 1 . GLY 48 48 18772 1 . GLN 49 49 18772 1 . LYS 50 50 18772 1 . ALA 51 51 18772 1 . MET 52 52 18772 1 . TYR 53 53 18772 1 . ALA 54 54 18772 1 . LEU 55 55 18772 1 . LYS 56 56 18772 1 . SER 57 57 18772 1 . LYS 58 58 18772 1 . ASP 59 59 18772 1 . PHE 60 60 18772 1 . LYS 61 61 18772 1 . LYS 62 62 18772 1 . MET 63 63 18772 1 . SER 64 64 18772 1 . GLU 65 65 18772 1 . ALA 66 66 18772 1 . LYS 67 67 18772 1 . TYR 68 68 18772 1 . GLN 69 69 18772 1 . LEU 70 70 18772 1 . GLN 71 71 18772 1 . LYS 72 72 18772 1 . ILE 73 73 18772 1 . TYR 74 74 18772 1 . ASN 75 75 18772 1 . GLU 76 76 18772 1 . ILE 77 77 18772 1 . ASP 78 78 18772 1 . GLU 79 79 18772 1 . ALA 80 80 18772 1 . LEU 81 81 18772 1 . LYS 82 82 18772 1 . SER 83 83 18772 1 . LYS 84 84 18772 1 . TYR 85 85 18772 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 18772 _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 $SCIN-A . 158878 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus Mu50 . . . . . . . . . . . . . . . SAV1942 . . . . 18772 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 18772 _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 $SCIN-A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pT7HMT . . . . . . 18772 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18772 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SCIN-A '[U-13C; U-15N]' . . 1 $SCIN-A . . 800 . . uM . . . . 18772 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18772 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18772 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 18772 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . M 18772 1 pH 6.9 . pH 18772 1 pressure 1 . atm 18772 1 temperature 273 . K 18772 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18772 _Software.ID 1 _Software.Name NMRDraw _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' . . 18772 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18772 1 'Johnson, One Moon Scientific' . . 18772 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18772 1 collection 18772 1 'data analysis' 18772 1 'peak picking' 18772 1 processing 18772 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18772 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18772 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18772 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 18772 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 1 5 '3D H(CA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18772 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 18772 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18772 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 18772 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18772 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 18772 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 18772 1 3 '3D HNCA' . . . 18772 1 4 '3D HNCO' . . . 18772 1 5 '3D H(CA)CO(CA)NH' . . . 18772 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 3 3 SER C C 13 173.48 0.31 . 1 . . . . 3 SER C . 18772 1 2 . 1 1 3 3 SER CA C 13 57.66 0.31 . 1 . . . . 3 SER CA . 18772 1 3 . 1 1 3 3 SER CB C 13 63.79 0.31 . 1 . . . . 3 SER CB . 18772 1 4 . 1 1 4 4 LEU H H 1 7.57 0.03 . 1 . . . . 4 LEU H . 18772 1 5 . 1 1 4 4 LEU C C 13 175.18 0.31 . 1 . . . . 4 LEU C . 18772 1 6 . 1 1 4 4 LEU CA C 13 52.34 0.31 . 1 . . . . 4 LEU CA . 18772 1 7 . 1 1 4 4 LEU CB C 13 43.12 0.31 . 1 . . . . 4 LEU CB . 18772 1 8 . 1 1 4 4 LEU N N 15 123.03 0.14 . 1 . . . . 4 LEU N . 18772 1 9 . 1 1 5 5 PRO CA C 13 62.91 0.31 . 1 . . . . 5 PRO CA . 18772 1 10 . 1 1 5 5 PRO CB C 13 32.06 0.31 . 1 . . . . 5 PRO CB . 18772 1 11 . 1 1 6 6 THR H H 1 7.59 0.03 . 1 . . . . 6 THR H . 18772 1 12 . 1 1 6 6 THR C C 13 174.34 0.31 . 1 . . . . 6 THR C . 18772 1 13 . 1 1 6 6 THR CA C 13 60.98 0.31 . 1 . . . . 6 THR CA . 18772 1 14 . 1 1 6 6 THR CB C 13 69.79 0.31 . 1 . . . . 6 THR CB . 18772 1 15 . 1 1 6 6 THR N N 15 112.56 0.14 . 1 . . . . 6 THR N . 18772 1 16 . 1 1 7 7 SER H H 1 7.81 0.03 . 1 . . . . 7 SER H . 18772 1 17 . 1 1 7 7 SER C C 13 173.89 0.31 . 1 . . . . 7 SER C . 18772 1 18 . 1 1 7 7 SER CA C 13 57.87 0.31 . 1 . . . . 7 SER CA . 18772 1 19 . 1 1 7 7 SER CB C 13 63.99 0.31 . 1 . . . . 7 SER CB . 18772 1 20 . 1 1 7 7 SER N N 15 117.51 0.14 . 1 . . . . 7 SER N . 18772 1 21 . 1 1 8 8 ASN C C 13 175.58 0.31 . 1 . . . . 8 ASN C . 18772 1 22 . 1 1 8 8 ASN CA C 13 53.73 0.31 . 1 . . . . 8 ASN CA . 18772 1 23 . 1 1 8 8 ASN CB C 13 38.84 0.31 . 1 . . . . 8 ASN CB . 18772 1 24 . 1 1 9 9 GLU H H 1 8.08 0.03 . 1 . . . . 9 GLU H . 18772 1 25 . 1 1 9 9 GLU C C 13 177.22 0.31 . 1 . . . . 9 GLU C . 18772 1 26 . 1 1 9 9 GLU CA C 13 58.19 0.31 . 1 . . . . 9 GLU CA . 18772 1 27 . 1 1 9 9 GLU CB C 13 29.57 0.31 . 1 . . . . 9 GLU CB . 18772 1 28 . 1 1 9 9 GLU N N 15 120.76 0.14 . 1 . . . . 9 GLU N . 18772 1 29 . 1 1 10 10 TYR H H 1 7.67 0.03 . 1 . . . . 10 TYR H . 18772 1 30 . 1 1 10 10 TYR C C 13 177.03 0.31 . 1 . . . . 10 TYR C . 18772 1 31 . 1 1 10 10 TYR CA C 13 59.74 0.31 . 1 . . . . 10 TYR CA . 18772 1 32 . 1 1 10 10 TYR CB C 13 38.17 0.31 . 1 . . . . 10 TYR CB . 18772 1 33 . 1 1 10 10 TYR N N 15 120.62 0.14 . 1 . . . . 10 TYR N . 18772 1 34 . 1 1 11 11 GLN H H 1 7.78 0.03 . 1 . . . . 11 GLN H . 18772 1 35 . 1 1 11 11 GLN C C 13 177.77 0.31 . 1 . . . . 11 GLN C . 18772 1 36 . 1 1 11 11 GLN CA C 13 57.76 0.31 . 1 . . . . 11 GLN CA . 18772 1 37 . 1 1 11 11 GLN CB C 13 28.56 0.31 . 1 . . . . 11 GLN CB . 18772 1 38 . 1 1 11 11 GLN N N 15 118.93 0.14 . 1 . . . . 11 GLN N . 18772 1 39 . 1 1 12 12 ASN H H 1 7.81 0.03 . 1 . . . . 12 ASN H . 18772 1 40 . 1 1 12 12 ASN C C 13 176.20 0.31 . 1 . . . . 12 ASN C . 18772 1 41 . 1 1 12 12 ASN CA C 13 56.14 0.31 . 1 . . . . 12 ASN CA . 18772 1 42 . 1 1 12 12 ASN CB C 13 38.63 0.31 . 1 . . . . 12 ASN CB . 18772 1 43 . 1 1 12 12 ASN N N 15 120.06 0.14 . 1 . . . . 12 ASN N . 18772 1 44 . 1 1 13 13 GLU H H 1 7.65 0.03 . 1 . . . . 13 GLU H . 18772 1 45 . 1 1 13 13 GLU C C 13 177.81 0.31 . 1 . . . . 13 GLU C . 18772 1 46 . 1 1 13 13 GLU CA C 13 58.59 0.31 . 1 . . . . 13 GLU CA . 18772 1 47 . 1 1 13 13 GLU CB C 13 29.53 0.31 . 1 . . . . 13 GLU CB . 18772 1 48 . 1 1 13 13 GLU N N 15 120.20 0.14 . 1 . . . . 13 GLU N . 18772 1 49 . 1 1 14 14 LYS H H 1 7.54 0.03 . 1 . . . . 14 LYS H . 18772 1 50 . 1 1 14 14 LYS C C 13 178.40 0.31 . 1 . . . . 14 LYS C . 18772 1 51 . 1 1 14 14 LYS CA C 13 58.84 0.31 . 1 . . . . 14 LYS CA . 18772 1 52 . 1 1 14 14 LYS CB C 13 32.60 0.31 . 1 . . . . 14 LYS CB . 18772 1 53 . 1 1 14 14 LYS N N 15 119.91 0.14 . 1 . . . . 14 LYS N . 18772 1 54 . 1 1 15 15 LEU H H 1 7.21 0.03 . 1 . . . . 15 LEU H . 18772 1 55 . 1 1 15 15 LEU C C 13 177.61 0.31 . 1 . . . . 15 LEU C . 18772 1 56 . 1 1 15 15 LEU CA C 13 57.06 0.31 . 1 . . . . 15 LEU CA . 18772 1 57 . 1 1 15 15 LEU CB C 13 41.45 0.31 . 1 . . . . 15 LEU CB . 18772 1 58 . 1 1 15 15 LEU N N 15 120.48 0.14 . 1 . . . . 15 LEU N . 18772 1 59 . 1 1 16 16 ALA H H 1 7.84 0.03 . 1 . . . . 16 ALA H . 18772 1 60 . 1 1 16 16 ALA C C 13 179.58 0.31 . 1 . . . . 16 ALA C . 18772 1 61 . 1 1 16 16 ALA CA C 13 55.14 0.31 . 1 . . . . 16 ALA CA . 18772 1 62 . 1 1 16 16 ALA CB C 13 17.98 0.31 . 1 . . . . 16 ALA CB . 18772 1 63 . 1 1 16 16 ALA N N 15 121.33 0.14 . 1 . . . . 16 ALA N . 18772 1 64 . 1 1 17 17 ASN H H 1 7.73 0.03 . 1 . . . . 17 ASN H . 18772 1 65 . 1 1 17 17 ASN C C 13 178.26 0.31 . 1 . . . . 17 ASN C . 18772 1 66 . 1 1 17 17 ASN CA C 13 55.66 0.31 . 1 . . . . 17 ASN CA . 18772 1 67 . 1 1 17 17 ASN CB C 13 38.09 0.31 . 1 . . . . 17 ASN CB . 18772 1 68 . 1 1 17 17 ASN N N 15 116.52 0.14 . 1 . . . . 17 ASN N . 18772 1 69 . 1 1 18 18 GLU H H 1 7.89 0.03 . 1 . . . . 18 GLU H . 18772 1 70 . 1 1 18 18 GLU C C 13 179.50 0.31 . 1 . . . . 18 GLU C . 18772 1 71 . 1 1 18 18 GLU CA C 13 58.94 0.31 . 1 . . . . 18 GLU CA . 18772 1 72 . 1 1 18 18 GLU CB C 13 29.85 0.31 . 1 . . . . 18 GLU CB . 18772 1 73 . 1 1 18 18 GLU N N 15 122.74 0.14 . 1 . . . . 18 GLU N . 18772 1 74 . 1 1 19 19 LEU H H 1 8.39 0.03 . 1 . . . . 19 LEU H . 18772 1 75 . 1 1 19 19 LEU C C 13 177.56 0.31 . 1 . . . . 19 LEU C . 18772 1 76 . 1 1 19 19 LEU CA C 13 57.51 0.31 . 1 . . . . 19 LEU CA . 18772 1 77 . 1 1 19 19 LEU CB C 13 42.17 0.31 . 1 . . . . 19 LEU CB . 18772 1 78 . 1 1 19 19 LEU N N 15 121.61 0.14 . 1 . . . . 19 LEU N . 18772 1 79 . 1 1 20 20 LYS H H 1 8.27 0.03 . 1 . . . . 20 LYS H . 18772 1 80 . 1 1 20 20 LYS C C 13 178.11 0.31 . 1 . . . . 20 LYS C . 18772 1 81 . 1 1 20 20 LYS CA C 13 59.98 0.31 . 1 . . . . 20 LYS CA . 18772 1 82 . 1 1 20 20 LYS CB C 13 32.33 0.31 . 1 . . . . 20 LYS CB . 18772 1 83 . 1 1 20 20 LYS N N 15 120.62 0.14 . 1 . . . . 20 LYS N . 18772 1 84 . 1 1 21 21 SER H H 1 7.54 0.03 . 1 . . . . 21 SER H . 18772 1 85 . 1 1 21 21 SER C C 13 177.21 0.31 . 1 . . . . 21 SER C . 18772 1 86 . 1 1 21 21 SER CA C 13 61.87 0.31 . 1 . . . . 21 SER CA . 18772 1 87 . 1 1 21 21 SER N N 15 113.98 0.14 . 1 . . . . 21 SER N . 18772 1 88 . 1 1 22 22 LEU H H 1 7.33 0.03 . 1 . . . . 22 LEU H . 18772 1 89 . 1 1 22 22 LEU C C 13 175.03 0.31 . 1 . . . . 22 LEU C . 18772 1 90 . 1 1 22 22 LEU CA C 13 57.56 0.31 . 1 . . . . 22 LEU CA . 18772 1 91 . 1 1 22 22 LEU CB C 13 42.97 0.31 . 1 . . . . 22 LEU CB . 18772 1 92 . 1 1 22 22 LEU N N 15 121.33 0.14 . 1 . . . . 22 LEU N . 18772 1 93 . 1 1 23 23 LEU H H 1 8.25 0.03 . 1 . . . . 23 LEU H . 18772 1 94 . 1 1 23 23 LEU C C 13 179.08 0.31 . 1 . . . . 23 LEU C . 18772 1 95 . 1 1 23 23 LEU CA C 13 57.60 0.31 . 1 . . . . 23 LEU CA . 18772 1 96 . 1 1 23 23 LEU CB C 13 42.03 0.31 . 1 . . . . 23 LEU CB . 18772 1 97 . 1 1 23 23 LEU N N 15 125.29 0.14 . 1 . . . . 23 LEU N . 18772 1 98 . 1 1 24 24 ASP H H 1 7.82 0.03 . 1 . . . . 24 ASP H . 18772 1 99 . 1 1 24 24 ASP C C 13 177.17 0.31 . 1 . . . . 24 ASP C . 18772 1 100 . 1 1 24 24 ASP CA C 13 56.78 0.31 . 1 . . . . 24 ASP CA . 18772 1 101 . 1 1 24 24 ASP CB C 13 40.15 0.31 . 1 . . . . 24 ASP CB . 18772 1 102 . 1 1 24 24 ASP N N 15 122.18 0.14 . 1 . . . . 24 ASP N . 18772 1 103 . 1 1 25 25 GLU H H 1 6.94 0.03 . 1 . . . . 25 GLU H . 18772 1 104 . 1 1 25 25 GLU C C 13 176.22 0.31 . 1 . . . . 25 GLU C . 18772 1 105 . 1 1 25 25 GLU CA C 13 55.06 0.31 . 1 . . . . 25 GLU CA . 18772 1 106 . 1 1 25 25 GLU CB C 13 29.81 0.31 . 1 . . . . 25 GLU CB . 18772 1 107 . 1 1 25 25 GLU N N 15 116.66 0.14 . 1 . . . . 25 GLU N . 18772 1 108 . 1 1 26 26 LEU H H 1 7.29 0.03 . 1 . . . . 26 LEU H . 18772 1 109 . 1 1 26 26 LEU C C 13 177.93 0.31 . 1 . . . . 26 LEU C . 18772 1 110 . 1 1 26 26 LEU CA C 13 59.02 0.31 . 1 . . . . 26 LEU CA . 18772 1 111 . 1 1 26 26 LEU CB C 13 42.99 0.31 . 1 . . . . 26 LEU CB . 18772 1 112 . 1 1 26 26 LEU N N 15 124.02 0.14 . 1 . . . . 26 LEU N . 18772 1 113 . 1 1 27 27 ASN H H 1 8.08 0.03 . 1 . . . . 27 ASN H . 18772 1 114 . 1 1 27 27 ASN C C 13 177.45 0.31 . 1 . . . . 27 ASN C . 18772 1 115 . 1 1 27 27 ASN CA C 13 56.61 0.31 . 1 . . . . 27 ASN CA . 18772 1 116 . 1 1 27 27 ASN CB C 13 37.99 0.31 . 1 . . . . 27 ASN CB . 18772 1 117 . 1 1 27 27 ASN N N 15 116.10 0.14 . 1 . . . . 27 ASN N . 18772 1 118 . 1 1 28 28 VAL H H 1 7.46 0.03 . 1 . . . . 28 VAL H . 18772 1 119 . 1 1 28 28 VAL C C 13 178.07 0.31 . 1 . . . . 28 VAL C . 18772 1 120 . 1 1 28 28 VAL CA C 13 65.36 0.31 . 1 . . . . 28 VAL CA . 18772 1 121 . 1 1 28 28 VAL CB C 13 31.69 0.31 . 1 . . . . 28 VAL CB . 18772 1 122 . 1 1 28 28 VAL N N 15 118.22 0.14 . 1 . . . . 28 VAL N . 18772 1 123 . 1 1 29 29 ASN H H 1 6.97 0.03 . 1 . . . . 29 ASN H . 18772 1 124 . 1 1 29 29 ASN C C 13 176.16 0.31 . 1 . . . . 29 ASN C . 18772 1 125 . 1 1 29 29 ASN CA C 13 56.61 0.31 . 1 . . . . 29 ASN CA . 18772 1 126 . 1 1 29 29 ASN CB C 13 39.95 0.31 . 1 . . . . 29 ASN CB . 18772 1 127 . 1 1 29 29 ASN N N 15 120.82 0.14 . 1 . . . . 29 ASN N . 18772 1 128 . 1 1 30 30 GLU H H 1 8.71 0.03 . 1 . . . . 30 GLU H . 18772 1 129 . 1 1 30 30 GLU C C 13 180.92 0.31 . 1 . . . . 30 GLU C . 18772 1 130 . 1 1 30 30 GLU CA C 13 60.06 0.31 . 1 . . . . 30 GLU CA . 18772 1 131 . 1 1 30 30 GLU CB C 13 29.39 0.31 . 1 . . . . 30 GLU CB . 18772 1 132 . 1 1 30 30 GLU N N 15 120.78 0.14 . 1 . . . . 30 GLU N . 18772 1 133 . 1 1 31 31 LEU H H 1 7.92 0.03 . 1 . . . . 31 LEU H . 18772 1 134 . 1 1 31 31 LEU C C 13 179.70 0.31 . 1 . . . . 31 LEU C . 18772 1 135 . 1 1 31 31 LEU CA C 13 57.61 0.31 . 1 . . . . 31 LEU CA . 18772 1 136 . 1 1 31 31 LEU CB C 13 41.57 0.31 . 1 . . . . 31 LEU CB . 18772 1 137 . 1 1 31 31 LEU N N 15 122.88 0.14 . 1 . . . . 31 LEU N . 18772 1 138 . 1 1 32 32 ALA H H 1 7.11 0.03 . 1 . . . . 32 ALA H . 18772 1 139 . 1 1 32 32 ALA C C 13 178.40 0.31 . 1 . . . . 32 ALA C . 18772 1 140 . 1 1 32 32 ALA CA C 13 53.90 0.31 . 1 . . . . 32 ALA CA . 18772 1 141 . 1 1 32 32 ALA CB C 13 18.49 0.31 . 1 . . . . 32 ALA CB . 18772 1 142 . 1 1 32 32 ALA N N 15 121.75 0.14 . 1 . . . . 32 ALA N . 18772 1 143 . 1 1 33 33 THR H H 1 7.13 0.03 . 1 . . . . 33 THR H . 18772 1 144 . 1 1 33 33 THR C C 13 176.12 0.31 . 1 . . . . 33 THR C . 18772 1 145 . 1 1 33 33 THR CA C 13 63.45 0.31 . 1 . . . . 33 THR CA . 18772 1 146 . 1 1 33 33 THR CB C 13 69.98 0.31 . 1 . . . . 33 THR CB . 18772 1 147 . 1 1 33 33 THR N N 15 105.07 0.14 . 1 . . . . 33 THR N . 18772 1 148 . 1 1 34 34 GLY H H 1 7.52 0.03 . 1 . . . . 34 GLY H . 18772 1 149 . 1 1 34 34 GLY CA C 13 47.43 0.31 . 1 . . . . 34 GLY CA . 18772 1 150 . 1 1 34 34 GLY N N 15 110.16 0.14 . 1 . . . . 34 GLY N . 18772 1 151 . 1 1 35 35 SER C C 13 173.51 0.31 . 1 . . . . 35 SER C . 18772 1 152 . 1 1 35 35 SER CA C 13 57.56 0.31 . 1 . . . . 35 SER CA . 18772 1 153 . 1 1 35 35 SER CB C 13 63.68 0.31 . 1 . . . . 35 SER CB . 18772 1 154 . 1 1 36 36 LEU H H 1 7.07 0.03 . 1 . . . . 36 LEU H . 18772 1 155 . 1 1 36 36 LEU C C 13 175.57 0.31 . 1 . . . . 36 LEU C . 18772 1 156 . 1 1 36 36 LEU CA C 13 52.67 0.31 . 1 . . . . 36 LEU CA . 18772 1 157 . 1 1 36 36 LEU CB C 13 43.86 0.31 . 1 . . . . 36 LEU CB . 18772 1 158 . 1 1 36 36 LEU N N 15 121.19 0.14 . 1 . . . . 36 LEU N . 18772 1 159 . 1 1 37 37 ASN H H 1 7.87 0.03 . 1 . . . . 37 ASN H . 18772 1 160 . 1 1 37 37 ASN C C 13 176.03 0.31 . 1 . . . . 37 ASN C . 18772 1 161 . 1 1 37 37 ASN CA C 13 53.10 0.31 . 1 . . . . 37 ASN CA . 18772 1 162 . 1 1 37 37 ASN CB C 13 39.62 0.31 . 1 . . . . 37 ASN CB . 18772 1 163 . 1 1 37 37 ASN N N 15 115.96 0.14 . 1 . . . . 37 ASN N . 18772 1 164 . 1 1 38 38 THR C C 13 174.34 0.31 . 1 . . . . 38 THR C . 18772 1 165 . 1 1 38 38 THR CA C 13 65.83 0.31 . 1 . . . . 38 THR CA . 18772 1 166 . 1 1 38 38 THR CB C 13 69.18 0.31 . 1 . . . . 38 THR CB . 18772 1 167 . 1 1 39 39 TYR H H 1 8.11 0.03 . 1 . . . . 39 TYR H . 18772 1 168 . 1 1 39 39 TYR C C 13 177.88 0.31 . 1 . . . . 39 TYR C . 18772 1 169 . 1 1 39 39 TYR CA C 13 61.26 0.31 . 1 . . . . 39 TYR CA . 18772 1 170 . 1 1 39 39 TYR CB C 13 38.20 0.31 . 1 . . . . 39 TYR CB . 18772 1 171 . 1 1 39 39 TYR N N 15 121.89 0.14 . 1 . . . . 39 TYR N . 18772 1 172 . 1 1 40 40 TYR H H 1 7.40 0.03 . 1 . . . . 40 TYR H . 18772 1 173 . 1 1 40 40 TYR C C 13 176.82 0.31 . 1 . . . . 40 TYR C . 18772 1 174 . 1 1 40 40 TYR CA C 13 62.12 0.31 . 1 . . . . 40 TYR CA . 18772 1 175 . 1 1 40 40 TYR CB C 13 38.19 0.31 . 1 . . . . 40 TYR CB . 18772 1 176 . 1 1 40 40 TYR N N 15 119.21 0.14 . 1 . . . . 40 TYR N . 18772 1 177 . 1 1 41 41 LYS H H 1 7.02 0.03 . 1 . . . . 41 LYS H . 18772 1 178 . 1 1 41 41 LYS C C 13 178.37 0.31 . 1 . . . . 41 LYS C . 18772 1 179 . 1 1 41 41 LYS CA C 13 59.14 0.31 . 1 . . . . 41 LYS CA . 18772 1 180 . 1 1 41 41 LYS CB C 13 33.45 0.31 . 1 . . . . 41 LYS CB . 18772 1 181 . 1 1 41 41 LYS N N 15 118.08 0.14 . 1 . . . . 41 LYS N . 18772 1 182 . 1 1 42 42 ARG H H 1 7.97 0.03 . 1 . . . . 42 ARG H . 18772 1 183 . 1 1 42 42 ARG C C 13 178.57 0.31 . 1 . . . . 42 ARG C . 18772 1 184 . 1 1 42 42 ARG CA C 13 58.44 0.31 . 1 . . . . 42 ARG CA . 18772 1 185 . 1 1 42 42 ARG CB C 13 30.30 0.31 . 1 . . . . 42 ARG CB . 18772 1 186 . 1 1 42 42 ARG N N 15 117.09 0.14 . 1 . . . . 42 ARG N . 18772 1 187 . 1 1 43 43 THR H H 1 7.48 0.03 . 1 . . . . 43 THR H . 18772 1 188 . 1 1 43 43 THR C C 13 177.25 0.31 . 1 . . . . 43 THR C . 18772 1 189 . 1 1 43 43 THR CA C 13 66.55 0.31 . 1 . . . . 43 THR CA . 18772 1 190 . 1 1 43 43 THR N N 15 115.11 0.14 . 1 . . . . 43 THR N . 18772 1 191 . 1 1 44 44 ILE H H 1 7.95 0.03 . 1 . . . . 44 ILE H . 18772 1 192 . 1 1 44 44 ILE C C 13 175.51 0.31 . 1 . . . . 44 ILE C . 18772 1 193 . 1 1 44 44 ILE CA C 13 63.53 0.31 . 1 . . . . 44 ILE CA . 18772 1 194 . 1 1 44 44 ILE CB C 13 36.92 0.31 . 1 . . . . 44 ILE CB . 18772 1 195 . 1 1 44 44 ILE N N 15 123.45 0.14 . 1 . . . . 44 ILE N . 18772 1 196 . 1 1 45 45 LYS H H 1 6.58 0.03 . 1 . . . . 45 LYS H . 18772 1 197 . 1 1 45 45 LYS C C 13 179.11 0.31 . 1 . . . . 45 LYS C . 18772 1 198 . 1 1 45 45 LYS CA C 13 58.84 0.31 . 1 . . . . 45 LYS CA . 18772 1 199 . 1 1 45 45 LYS CB C 13 32.08 0.31 . 1 . . . . 45 LYS CB . 18772 1 200 . 1 1 45 45 LYS N N 15 123.03 0.14 . 1 . . . . 45 LYS N . 18772 1 201 . 1 1 46 46 ILE H H 1 7.40 0.03 . 1 . . . . 46 ILE H . 18772 1 202 . 1 1 46 46 ILE C C 13 178.40 0.31 . 1 . . . . 46 ILE C . 18772 1 203 . 1 1 46 46 ILE CA C 13 63.83 0.31 . 1 . . . . 46 ILE CA . 18772 1 204 . 1 1 46 46 ILE CB C 13 38.30 0.31 . 1 . . . . 46 ILE CB . 18772 1 205 . 1 1 46 46 ILE N N 15 119.21 0.14 . 1 . . . . 46 ILE N . 18772 1 206 . 1 1 47 47 SER H H 1 8.11 0.03 . 1 . . . . 47 SER H . 18772 1 207 . 1 1 47 47 SER C C 13 176.99 0.31 . 1 . . . . 47 SER C . 18772 1 208 . 1 1 47 47 SER CA C 13 61.98 0.31 . 1 . . . . 47 SER CA . 18772 1 209 . 1 1 47 47 SER N N 15 116.24 0.14 . 1 . . . . 47 SER N . 18772 1 210 . 1 1 48 48 GLY H H 1 8.17 0.03 . 1 . . . . 48 GLY H . 18772 1 211 . 1 1 48 48 GLY CA C 13 47.57 0.31 . 1 . . . . 48 GLY CA . 18772 1 212 . 1 1 48 48 GLY N N 15 111.15 0.14 . 1 . . . . 48 GLY N . 18772 1 213 . 1 1 49 49 GLN H H 1 7.37 0.03 . 1 . . . . 49 GLN H . 18772 1 214 . 1 1 49 49 GLN C C 13 178.57 0.31 . 1 . . . . 49 GLN C . 18772 1 215 . 1 1 49 49 GLN CA C 13 58.80 0.31 . 1 . . . . 49 GLN CA . 18772 1 216 . 1 1 49 49 GLN CB C 13 28.53 0.31 . 1 . . . . 49 GLN CB . 18772 1 217 . 1 1 49 49 GLN N N 15 121.75 0.14 . 1 . . . . 49 GLN N . 18772 1 218 . 1 1 50 50 LYS H H 1 7.89 0.03 . 1 . . . . 50 LYS H . 18772 1 219 . 1 1 50 50 LYS C C 13 179.50 0.31 . 1 . . . . 50 LYS C . 18772 1 220 . 1 1 50 50 LYS CA C 13 59.43 0.31 . 1 . . . . 50 LYS CA . 18772 1 221 . 1 1 50 50 LYS CB C 13 32.64 0.31 . 1 . . . . 50 LYS CB . 18772 1 222 . 1 1 50 50 LYS N N 15 119.21 0.14 . 1 . . . . 50 LYS N . 18772 1 223 . 1 1 51 51 ALA H H 1 7.59 0.03 . 1 . . . . 51 ALA H . 18772 1 224 . 1 1 51 51 ALA C C 13 177.62 0.31 . 1 . . . . 51 ALA C . 18772 1 225 . 1 1 51 51 ALA CA C 13 54.76 0.31 . 1 . . . . 51 ALA CA . 18772 1 226 . 1 1 51 51 ALA CB C 13 19.76 0.31 . 1 . . . . 51 ALA CB . 18772 1 227 . 1 1 51 51 ALA N N 15 121.47 0.14 . 1 . . . . 51 ALA N . 18772 1 228 . 1 1 52 52 MET H H 1 7.81 0.03 . 1 . . . . 52 MET H . 18772 1 229 . 1 1 52 52 MET C C 13 178.68 0.31 . 1 . . . . 52 MET C . 18772 1 230 . 1 1 52 52 MET CA C 13 58.71 0.31 . 1 . . . . 52 MET CA . 18772 1 231 . 1 1 52 52 MET CB C 13 32.17 0.31 . 1 . . . . 52 MET CB . 18772 1 232 . 1 1 52 52 MET N N 15 118.93 0.14 . 1 . . . . 52 MET N . 18772 1 233 . 1 1 53 53 TYR H H 1 7.65 0.03 . 1 . . . . 53 TYR H . 18772 1 234 . 1 1 53 53 TYR C C 13 178.24 0.31 . 1 . . . . 53 TYR C . 18772 1 235 . 1 1 53 53 TYR CA C 13 60.47 0.31 . 1 . . . . 53 TYR CA . 18772 1 236 . 1 1 53 53 TYR CB C 13 37.78 0.31 . 1 . . . . 53 TYR CB . 18772 1 237 . 1 1 53 53 TYR N N 15 119.21 0.14 . 1 . . . . 53 TYR N . 18772 1 238 . 1 1 54 54 ALA H H 1 7.97 0.03 . 1 . . . . 54 ALA H . 18772 1 239 . 1 1 54 54 ALA C C 13 179.62 0.31 . 1 . . . . 54 ALA C . 18772 1 240 . 1 1 54 54 ALA CA C 13 54.48 0.31 . 1 . . . . 54 ALA CA . 18772 1 241 . 1 1 54 54 ALA CB C 13 18.45 0.31 . 1 . . . . 54 ALA CB . 18772 1 242 . 1 1 54 54 ALA N N 15 122.46 0.14 . 1 . . . . 54 ALA N . 18772 1 243 . 1 1 55 55 LEU H H 1 7.87 0.03 . 1 . . . . 55 LEU H . 18772 1 244 . 1 1 55 55 LEU C C 13 178.34 0.31 . 1 . . . . 55 LEU C . 18772 1 245 . 1 1 55 55 LEU CA C 13 57.49 0.31 . 1 . . . . 55 LEU CA . 18772 1 246 . 1 1 55 55 LEU CB C 13 41.99 0.31 . 1 . . . . 55 LEU CB . 18772 1 247 . 1 1 55 55 LEU N N 15 119.49 0.14 . 1 . . . . 55 LEU N . 18772 1 248 . 1 1 56 56 LYS H H 1 7.07 0.03 . 1 . . . . 56 LYS H . 18772 1 249 . 1 1 56 56 LYS C C 13 177.88 0.31 . 1 . . . . 56 LYS C . 18772 1 250 . 1 1 56 56 LYS CA C 13 58.34 0.31 . 1 . . . . 56 LYS CA . 18772 1 251 . 1 1 56 56 LYS CB C 13 32.21 0.31 . 1 . . . . 56 LYS CB . 18772 1 252 . 1 1 56 56 LYS N N 15 117.79 0.14 . 1 . . . . 56 LYS N . 18772 1 253 . 1 1 57 57 SER H H 1 7.26 0.03 . 1 . . . . 57 SER H . 18772 1 254 . 1 1 57 57 SER C C 13 174.25 0.31 . 1 . . . . 57 SER C . 18772 1 255 . 1 1 57 57 SER CA C 13 59.98 0.31 . 1 . . . . 57 SER CA . 18772 1 256 . 1 1 57 57 SER CB C 13 63.94 0.31 . 1 . . . . 57 SER CB . 18772 1 257 . 1 1 57 57 SER N N 15 113.41 0.14 . 1 . . . . 57 SER N . 18772 1 258 . 1 1 58 58 LYS H H 1 7.18 0.03 . 1 . . . . 58 LYS H . 18772 1 259 . 1 1 58 58 LYS C C 13 173.90 0.31 . 1 . . . . 58 LYS C . 18772 1 260 . 1 1 58 58 LYS CA C 13 57.23 0.31 . 1 . . . . 58 LYS CA . 18772 1 261 . 1 1 58 58 LYS CB C 13 30.16 0.31 . 1 . . . . 58 LYS CB . 18772 1 262 . 1 1 58 58 LYS N N 15 115.81 0.14 . 1 . . . . 58 LYS N . 18772 1 263 . 1 1 59 59 ASP H H 1 7.46 0.03 . 1 . . . . 59 ASP H . 18772 1 264 . 1 1 59 59 ASP C C 13 175.56 0.31 . 1 . . . . 59 ASP C . 18772 1 265 . 1 1 59 59 ASP CA C 13 53.17 0.31 . 1 . . . . 59 ASP CA . 18772 1 266 . 1 1 59 59 ASP CB C 13 43.18 0.31 . 1 . . . . 59 ASP CB . 18772 1 267 . 1 1 59 59 ASP N N 15 119.77 0.14 . 1 . . . . 59 ASP N . 18772 1 268 . 1 1 60 60 PHE H H 1 8.66 0.03 . 1 . . . . 60 PHE H . 18772 1 269 . 1 1 60 60 PHE C C 13 177.23 0.31 . 1 . . . . 60 PHE C . 18772 1 270 . 1 1 60 60 PHE CA C 13 62.44 0.31 . 1 . . . . 60 PHE CA . 18772 1 271 . 1 1 60 60 PHE CB C 13 39.69 0.31 . 1 . . . . 60 PHE CB . 18772 1 272 . 1 1 60 60 PHE N N 15 129.39 0.14 . 1 . . . . 60 PHE N . 18772 1 273 . 1 1 61 61 LYS H H 1 7.97 0.03 . 1 . . . . 61 LYS H . 18772 1 274 . 1 1 61 61 LYS C C 13 179.27 0.31 . 1 . . . . 61 LYS C . 18772 1 275 . 1 1 61 61 LYS CA C 13 59.66 0.31 . 1 . . . . 61 LYS CA . 18772 1 276 . 1 1 61 61 LYS CB C 13 31.96 0.31 . 1 . . . . 61 LYS CB . 18772 1 277 . 1 1 61 61 LYS N N 15 121.19 0.14 . 1 . . . . 61 LYS N . 18772 1 278 . 1 1 62 62 LYS H H 1 8.06 0.03 . 1 . . . . 62 LYS H . 18772 1 279 . 1 1 62 62 LYS C C 13 180.53 0.31 . 1 . . . . 62 LYS C . 18772 1 280 . 1 1 62 62 LYS CA C 13 59.20 0.31 . 1 . . . . 62 LYS CA . 18772 1 281 . 1 1 62 62 LYS CB C 13 32.27 0.31 . 1 . . . . 62 LYS CB . 18772 1 282 . 1 1 62 62 LYS N N 15 119.07 0.14 . 1 . . . . 62 LYS N . 18772 1 283 . 1 1 63 63 MET H H 1 8.52 0.03 . 1 . . . . 63 MET H . 18772 1 284 . 1 1 63 63 MET C C 13 176.71 0.31 . 1 . . . . 63 MET C . 18772 1 285 . 1 1 63 63 MET CA C 13 60.26 0.31 . 1 . . . . 63 MET CA . 18772 1 286 . 1 1 63 63 MET CB C 13 34.35 0.31 . 1 . . . . 63 MET CB . 18772 1 287 . 1 1 63 63 MET N N 15 118.22 0.14 . 1 . . . . 63 MET N . 18772 1 288 . 1 1 64 64 SER H H 1 7.87 0.03 . 1 . . . . 64 SER H . 18772 1 289 . 1 1 64 64 SER C C 13 173.92 0.31 . 1 . . . . 64 SER C . 18772 1 290 . 1 1 64 64 SER CA C 13 62.12 0.31 . 1 . . . . 64 SER CA . 18772 1 291 . 1 1 64 64 SER N N 15 116.38 0.14 . 1 . . . . 64 SER N . 18772 1 292 . 1 1 65 65 GLU H H 1 7.46 0.03 . 1 . . . . 65 GLU H . 18772 1 293 . 1 1 65 65 GLU C C 13 178.11 0.31 . 1 . . . . 65 GLU C . 18772 1 294 . 1 1 65 65 GLU CA C 13 58.79 0.31 . 1 . . . . 65 GLU CA . 18772 1 295 . 1 1 65 65 GLU CB C 13 29.82 0.31 . 1 . . . . 65 GLU CB . 18772 1 296 . 1 1 65 65 GLU N N 15 121.75 0.14 . 1 . . . . 65 GLU N . 18772 1 297 . 1 1 66 66 ALA H H 1 7.62 0.03 . 1 . . . . 66 ALA H . 18772 1 298 . 1 1 66 66 ALA C C 13 179.11 0.31 . 1 . . . . 66 ALA C . 18772 1 299 . 1 1 66 66 ALA CA C 13 54.06 0.31 . 1 . . . . 66 ALA CA . 18772 1 300 . 1 1 66 66 ALA CB C 13 18.87 0.31 . 1 . . . . 66 ALA CB . 18772 1 301 . 1 1 66 66 ALA N N 15 120.06 0.14 . 1 . . . . 66 ALA N . 18772 1 302 . 1 1 67 67 LYS H H 1 8.00 0.03 . 1 . . . . 67 LYS H . 18772 1 303 . 1 1 67 67 LYS C C 13 176.52 0.31 . 1 . . . . 67 LYS C . 18772 1 304 . 1 1 67 67 LYS CA C 13 59.66 0.31 . 1 . . . . 67 LYS CA . 18772 1 305 . 1 1 67 67 LYS CB C 13 32.29 0.31 . 1 . . . . 67 LYS CB . 18772 1 306 . 1 1 67 67 LYS N N 15 119.63 0.14 . 1 . . . . 67 LYS N . 18772 1 307 . 1 1 68 68 TYR H H 1 7.07 0.03 . 1 . . . . 68 TYR H . 18772 1 308 . 1 1 68 68 TYR C C 13 177.84 0.31 . 1 . . . . 68 TYR C . 18772 1 309 . 1 1 68 68 TYR CA C 13 60.82 0.31 . 1 . . . . 68 TYR CA . 18772 1 310 . 1 1 68 68 TYR CB C 13 37.80 0.31 . 1 . . . . 68 TYR CB . 18772 1 311 . 1 1 68 68 TYR N N 15 117.65 0.14 . 1 . . . . 68 TYR N . 18772 1 312 . 1 1 69 69 GLN H H 1 7.65 0.03 . 1 . . . . 69 GLN H . 18772 1 313 . 1 1 69 69 GLN C C 13 178.16 0.31 . 1 . . . . 69 GLN C . 18772 1 314 . 1 1 69 69 GLN CA C 13 58.16 0.31 . 1 . . . . 69 GLN CA . 18772 1 315 . 1 1 69 69 GLN CB C 13 27.87 0.31 . 1 . . . . 69 GLN CB . 18772 1 316 . 1 1 69 69 GLN N N 15 117.37 0.14 . 1 . . . . 69 GLN N . 18772 1 317 . 1 1 70 70 LEU H H 1 7.78 0.03 . 1 . . . . 70 LEU H . 18772 1 318 . 1 1 70 70 LEU C C 13 176.06 0.31 . 1 . . . . 70 LEU C . 18772 1 319 . 1 1 70 70 LEU CA C 13 56.48 0.31 . 1 . . . . 70 LEU CA . 18772 1 320 . 1 1 70 70 LEU CB C 13 42.30 0.31 . 1 . . . . 70 LEU CB . 18772 1 321 . 1 1 70 70 LEU N N 15 121.05 0.14 . 1 . . . . 70 LEU N . 18772 1 322 . 1 1 71 71 GLN H H 1 7.57 0.03 . 1 . . . . 71 GLN H . 18772 1 323 . 1 1 71 71 GLN C C 13 177.83 0.31 . 1 . . . . 71 GLN C . 18772 1 324 . 1 1 71 71 GLN CA C 13 58.52 0.31 . 1 . . . . 71 GLN CA . 18772 1 325 . 1 1 71 71 GLN CB C 13 28.91 0.31 . 1 . . . . 71 GLN CB . 18772 1 326 . 1 1 71 71 GLN N N 15 115.67 0.14 . 1 . . . . 71 GLN N . 18772 1 327 . 1 1 72 72 LYS H H 1 7.32 0.03 . 1 . . . . 72 LYS H . 18772 1 328 . 1 1 72 72 LYS C C 13 178.41 0.31 . 1 . . . . 72 LYS C . 18772 1 329 . 1 1 72 72 LYS CA C 13 59.24 0.31 . 1 . . . . 72 LYS CA . 18772 1 330 . 1 1 72 72 LYS CB C 13 32.77 0.31 . 1 . . . . 72 LYS CB . 18772 1 331 . 1 1 72 72 LYS N N 15 118.64 0.14 . 1 . . . . 72 LYS N . 18772 1 332 . 1 1 73 73 ILE H H 1 7.26 0.03 . 1 . . . . 73 ILE H . 18772 1 333 . 1 1 73 73 ILE C C 13 176.83 0.31 . 1 . . . . 73 ILE C . 18772 1 334 . 1 1 73 73 ILE CA C 13 59.96 0.31 . 1 . . . . 73 ILE CA . 18772 1 335 . 1 1 73 73 ILE CB C 13 37.54 0.31 . 1 . . . . 73 ILE CB . 18772 1 336 . 1 1 73 73 ILE N N 15 116.95 0.14 . 1 . . . . 73 ILE N . 18772 1 337 . 1 1 74 74 TYR H H 1 7.97 0.03 . 1 . . . . 74 TYR H . 18772 1 338 . 1 1 74 74 TYR C C 13 178.88 0.31 . 1 . . . . 74 TYR C . 18772 1 339 . 1 1 74 74 TYR CA C 13 58.16 0.31 . 1 . . . . 74 TYR CA . 18772 1 340 . 1 1 74 74 TYR CB C 13 35.10 0.31 . 1 . . . . 74 TYR CB . 18772 1 341 . 1 1 74 74 TYR N N 15 124.16 0.14 . 1 . . . . 74 TYR N . 18772 1 342 . 1 1 75 75 ASN H H 1 7.95 0.03 . 1 . . . . 75 ASN H . 18772 1 343 . 1 1 75 75 ASN C C 13 177.32 0.31 . 1 . . . . 75 ASN C . 18772 1 344 . 1 1 75 75 ASN CA C 13 56.01 0.31 . 1 . . . . 75 ASN CA . 18772 1 345 . 1 1 75 75 ASN CB C 13 38.26 0.31 . 1 . . . . 75 ASN CB . 18772 1 346 . 1 1 75 75 ASN N N 15 119.35 0.14 . 1 . . . . 75 ASN N . 18772 1 347 . 1 1 76 76 GLU H H 1 8.17 0.03 . 1 . . . . 76 GLU H . 18772 1 348 . 1 1 76 76 GLU C C 13 180.06 0.31 . 1 . . . . 76 GLU C . 18772 1 349 . 1 1 76 76 GLU CA C 13 59.43 0.31 . 1 . . . . 76 GLU CA . 18772 1 350 . 1 1 76 76 GLU CB C 13 30.23 0.31 . 1 . . . . 76 GLU CB . 18772 1 351 . 1 1 76 76 GLU N N 15 121.19 0.14 . 1 . . . . 76 GLU N . 18772 1 352 . 1 1 77 77 ILE H H 1 8.36 0.03 . 1 . . . . 77 ILE H . 18772 1 353 . 1 1 77 77 ILE C C 13 175.86 0.31 . 1 . . . . 77 ILE C . 18772 1 354 . 1 1 77 77 ILE CA C 13 65.58 0.31 . 1 . . . . 77 ILE CA . 18772 1 355 . 1 1 77 77 ILE CB C 13 38.57 0.31 . 1 . . . . 77 ILE CB . 18772 1 356 . 1 1 77 77 ILE N N 15 122.46 0.14 . 1 . . . . 77 ILE N . 18772 1 357 . 1 1 78 78 ASP H H 1 7.32 0.03 . 1 . . . . 78 ASP H . 18772 1 358 . 1 1 78 78 ASP C C 13 178.38 0.31 . 1 . . . . 78 ASP C . 18772 1 359 . 1 1 78 78 ASP CA C 13 57.56 0.31 . 1 . . . . 78 ASP CA . 18772 1 360 . 1 1 78 78 ASP CB C 13 42.02 0.31 . 1 . . . . 78 ASP CB . 18772 1 361 . 1 1 78 78 ASP N N 15 118.78 0.14 . 1 . . . . 78 ASP N . 18772 1 362 . 1 1 79 79 GLU H H 1 7.68 0.03 . 1 . . . . 79 GLU H . 18772 1 363 . 1 1 79 79 GLU C C 13 178.81 0.31 . 1 . . . . 79 GLU C . 18772 1 364 . 1 1 79 79 GLU CA C 13 58.79 0.31 . 1 . . . . 79 GLU CA . 18772 1 365 . 1 1 79 79 GLU CB C 13 29.83 0.31 . 1 . . . . 79 GLU CB . 18772 1 366 . 1 1 79 79 GLU N N 15 116.38 0.14 . 1 . . . . 79 GLU N . 18772 1 367 . 1 1 80 80 ALA H H 1 7.65 0.03 . 1 . . . . 80 ALA H . 18772 1 368 . 1 1 80 80 ALA C C 13 180.19 0.31 . 1 . . . . 80 ALA C . 18772 1 369 . 1 1 80 80 ALA CA C 13 54.29 0.31 . 1 . . . . 80 ALA CA . 18772 1 370 . 1 1 80 80 ALA CB C 13 18.73 0.31 . 1 . . . . 80 ALA CB . 18772 1 371 . 1 1 80 80 ALA N N 15 122.74 0.14 . 1 . . . . 80 ALA N . 18772 1 372 . 1 1 81 81 LEU H H 1 7.63 0.03 . 1 . . . . 81 LEU H . 18772 1 373 . 1 1 81 81 LEU C C 13 178.41 0.31 . 1 . . . . 81 LEU C . 18772 1 374 . 1 1 81 81 LEU CA C 13 56.19 0.31 . 1 . . . . 81 LEU CA . 18772 1 375 . 1 1 81 81 LEU CB C 13 42.16 0.31 . 1 . . . . 81 LEU CB . 18772 1 376 . 1 1 81 81 LEU N N 15 117.94 0.14 . 1 . . . . 81 LEU N . 18772 1 377 . 1 1 82 82 LYS H H 1 7.13 0.03 . 1 . . . . 82 LYS H . 18772 1 378 . 1 1 82 82 LYS C C 13 176.61 0.31 . 1 . . . . 82 LYS C . 18772 1 379 . 1 1 82 82 LYS CA C 13 57.08 0.31 . 1 . . . . 82 LYS CA . 18772 1 380 . 1 1 82 82 LYS CB C 13 32.94 0.31 . 1 . . . . 82 LYS CB . 18772 1 381 . 1 1 82 82 LYS N N 15 118.36 0.14 . 1 . . . . 82 LYS N . 18772 1 382 . 1 1 83 83 SER H H 1 7.28 0.03 . 1 . . . . 83 SER H . 18772 1 383 . 1 1 83 83 SER C C 13 173.09 0.31 . 1 . . . . 83 SER C . 18772 1 384 . 1 1 83 83 SER CA C 13 58.28 0.31 . 1 . . . . 83 SER CA . 18772 1 385 . 1 1 83 83 SER CB C 13 63.85 0.31 . 1 . . . . 83 SER CB . 18772 1 386 . 1 1 83 83 SER N N 15 115.25 0.14 . 1 . . . . 83 SER N . 18772 1 387 . 1 1 84 84 LYS H H 1 7.35 0.03 . 1 . . . . 84 LYS H . 18772 1 388 . 1 1 84 84 LYS C C 13 174.81 0.31 . 1 . . . . 84 LYS C . 18772 1 389 . 1 1 84 84 LYS CA C 13 55.85 0.31 . 1 . . . . 84 LYS CA . 18772 1 390 . 1 1 84 84 LYS CB C 13 32.82 0.31 . 1 . . . . 84 LYS CB . 18772 1 391 . 1 1 84 84 LYS N N 15 122.32 0.14 . 1 . . . . 84 LYS N . 18772 1 392 . 1 1 85 85 TYR H H 1 7.13 0.03 . 1 . . . . 85 TYR H . 18772 1 393 . 1 1 85 85 TYR C C 13 180.09 0.31 . 1 . . . . 85 TYR C . 18772 1 394 . 1 1 85 85 TYR CA C 13 58.60 0.31 . 1 . . . . 85 TYR CA . 18772 1 395 . 1 1 85 85 TYR CB C 13 39.46 0.31 . 1 . . . . 85 TYR CB . 18772 1 396 . 1 1 85 85 TYR N N 15 125.71 0.14 . 1 . . . . 85 TYR N . 18772 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18772 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 18772 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 SER N N 15 . 1 1 1 1 SER H H 1 0.000 0.000 . . . 1 SER N . 1 SER H 18772 1 2 . 1 1 2 2 THR N N 15 . 1 1 2 2 THR H H 1 0.000 0.000 . . . 2 THR N . 2 THR H 18772 1 3 . 1 1 3 3 SER N N 15 . 1 1 3 3 SER H H 1 0.000 0.000 . . . 3 SER N . 3 SER H 18772 1 4 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 -0.314 0.014 . . . 4 LEU N . 4 LEU H 18772 1 5 . 1 1 6 6 THR N N 15 . 1 1 6 6 THR H H 1 -0.083 0.014 . . . 6 THR N . 6 THR H 18772 1 6 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.260 0.219 . . . 7 SER N . 7 SER H 18772 1 7 . 1 1 8 8 ASN N N 15 . 1 1 8 8 ASN H H 1 0.000 0.000 . . . 8 ASN N . 8 ASN H 18772 1 8 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.000 0.000 . . . 9 GLU N . 9 GLU H 18772 1 9 . 1 1 10 10 TYR N N 15 . 1 1 10 10 TYR H H 1 0.496 0.028 . . . 10 TYR N . 10 TYR H 18772 1 10 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.000 0.000 . . . 11 GLN N . 11 GLN H 18772 1 11 . 1 1 12 12 ASN N N 15 . 1 1 12 12 ASN H H 1 0.634 0.026 . . . 12 ASN N . 12 ASN H 18772 1 12 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.000 0.000 . . . 13 GLU N . 13 GLU H 18772 1 13 . 1 1 14 14 LYS N N 15 . 1 1 14 14 LYS H H 1 0.642 0.011 . . . 14 LYS N . 14 LYS H 18772 1 14 . 1 1 15 15 LEU N N 15 . 1 1 15 15 LEU H H 1 0.668 0.013 . . . 15 LEU N . 15 LEU H 18772 1 15 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.789 0.013 . . . 16 ALA N . 16 ALA H 18772 1 16 . 1 1 17 17 ASN N N 15 . 1 1 17 17 ASN H H 1 0.883 0.011 . . . 17 ASN N . 17 ASN H 18772 1 17 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.000 0.000 . . . 18 GLU N . 18 GLU H 18772 1 18 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.831 0.015 . . . 19 LEU N . 19 LEU H 18772 1 19 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.719 0.017 . . . 20 LYS N . 20 LYS H 18772 1 20 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.628 0.009 . . . 21 SER N . 21 SER H 18772 1 21 . 1 1 22 22 LEU N N 15 . 1 1 22 22 LEU H H 1 0.840 0.004 . . . 22 LEU N . 22 LEU H 18772 1 22 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.692 0.075 . . . 23 LEU N . 23 LEU H 18772 1 23 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.760 0.011 . . . 24 ASP N . 24 ASP H 18772 1 24 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.692 0.013 . . . 25 GLU N . 25 GLU H 18772 1 25 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.742 0.025 . . . 26 LEU N . 26 LEU H 18772 1 26 . 1 1 27 27 ASN N N 15 . 1 1 27 27 ASN H H 1 0.854 0.013 . . . 27 ASN N . 27 ASN H 18772 1 27 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.695 0.010 . . . 28 VAL N . 28 VAL H 18772 1 28 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.883 0.110 . . . 29 ASN N . 29 ASN H 18772 1 29 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.864 0.011 . . . 30 GLU N . 30 GLU H 18772 1 30 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 0.000 0.000 . . . 31 LEU N . 31 LEU H 18772 1 31 . 1 1 32 32 ALA N N 15 . 1 1 32 32 ALA H H 1 0.826 0.026 . . . 32 ALA N . 32 ALA H 18772 1 32 . 1 1 33 33 THR N N 15 . 1 1 33 33 THR H H 1 0.692 0.021 . . . 33 THR N . 33 THR H 18772 1 33 . 1 1 34 34 GLY N N 15 . 1 1 34 34 GLY H H 1 0.696 0.015 . . . 34 GLY N . 34 GLY H 18772 1 34 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 0.000 0.000 . . . 35 SER N . 35 SER H 18772 1 35 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.000 0.000 . . . 36 LEU N . 36 LEU H 18772 1 36 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.843 0.016 . . . 37 ASN N . 37 ASN H 18772 1 37 . 1 1 38 38 THR N N 15 . 1 1 38 38 THR H H 1 0.000 0.000 . . . 38 THR N . 38 THR H 18772 1 38 . 1 1 39 39 TYR N N 15 . 1 1 39 39 TYR H H 1 0.738 0.047 . . . 39 TYR N . 39 TYR H 18772 1 39 . 1 1 40 40 TYR N N 15 . 1 1 40 40 TYR H H 1 0.914 0.012 . . . 40 TYR N . 40 TYR H 18772 1 40 . 1 1 41 41 LYS N N 15 . 1 1 41 41 LYS H H 1 0.854 0.018 . . . 41 LYS N . 41 LYS H 18772 1 41 . 1 1 42 42 ARG N N 15 . 1 1 42 42 ARG H H 1 0.726 0.012 . . . 42 ARG N . 42 ARG H 18772 1 42 . 1 1 43 43 THR N N 15 . 1 1 43 43 THR H H 1 0.782 0.009 . . . 43 THR N . 43 THR H 18772 1 43 . 1 1 44 44 ILE N N 15 . 1 1 44 44 ILE H H 1 0.694 0.013 . . . 44 ILE N . 44 ILE H 18772 1 44 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 0.581 0.008 . . . 45 LYS N . 45 LYS H 18772 1 45 . 1 1 46 46 ILE N N 15 . 1 1 46 46 ILE H H 1 0.824 0.008 . . . 46 ILE N . 46 ILE H 18772 1 46 . 1 1 47 47 SER N N 15 . 1 1 47 47 SER H H 1 0.869 0.014 . . . 47 SER N . 47 SER H 18772 1 47 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.749 0.019 . . . 48 GLY N . 48 GLY H 18772 1 48 . 1 1 49 49 GLN N N 15 . 1 1 49 49 GLN H H 1 0.991 0.016 . . . 49 GLN N . 49 GLN H 18772 1 49 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 0.655 0.012 . . . 50 LYS N . 50 LYS H 18772 1 50 . 1 1 51 51 ALA N N 15 . 1 1 51 51 ALA H H 1 0.679 0.012 . . . 51 ALA N . 51 ALA H 18772 1 51 . 1 1 52 52 MET N N 15 . 1 1 52 52 MET H H 1 0.772 0.010 . . . 52 MET N . 52 MET H 18772 1 52 . 1 1 53 53 TYR N N 15 . 1 1 53 53 TYR H H 1 0.772 0.010 . . . 53 TYR N . 53 TYR H 18772 1 53 . 1 1 54 54 ALA N N 15 . 1 1 54 54 ALA H H 1 0.780 0.007 . . . 54 ALA N . 54 ALA H 18772 1 54 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 0.000 0.000 . . . 55 LEU N . 55 LEU H 18772 1 55 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.000 0.000 . . . 56 LYS N . 56 LYS H 18772 1 56 . 1 1 57 57 SER N N 15 . 1 1 57 57 SER H H 1 0.719 0.023 . . . 57 SER N . 57 SER H 18772 1 57 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 0.651 0.012 . . . 58 LYS N . 58 LYS H 18772 1 58 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.736 0.012 . . . 59 ASP N . 59 ASP H 18772 1 59 . 1 1 60 60 PHE N N 15 . 1 1 60 60 PHE H H 1 0.769 0.033 . . . 60 PHE N . 60 PHE H 18772 1 60 . 1 1 61 61 LYS N N 15 . 1 1 61 61 LYS H H 1 0.794 0.021 . . . 61 LYS N . 61 LYS H 18772 1 61 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.852 0.018 . . . 62 LYS N . 62 LYS H 18772 1 62 . 1 1 63 63 MET N N 15 . 1 1 63 63 MET H H 1 0.749 0.009 . . . 63 MET N . 63 MET H 18772 1 63 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.000 0.000 . . . 64 SER N . 64 SER H 18772 1 64 . 1 1 65 65 GLU N N 15 . 1 1 65 65 GLU H H 1 0.834 0.010 . . . 65 GLU N . 65 GLU H 18772 1 65 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.000 0.000 . . . 66 ALA N . 66 ALA H 18772 1 66 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 0.809 0.012 . . . 67 LYS N . 67 LYS H 18772 1 67 . 1 1 68 68 TYR N N 15 . 1 1 68 68 TYR H H 1 0.000 0.000 . . . 68 TYR N . 68 TYR H 18772 1 68 . 1 1 69 69 GLN N N 15 . 1 1 69 69 GLN H H 1 0.762 0.009 . . . 69 GLN N . 69 GLN H 18772 1 69 . 1 1 70 70 LEU N N 15 . 1 1 70 70 LEU H H 1 0.879 0.017 . . . 70 LEU N . 70 LEU H 18772 1 70 . 1 1 71 71 GLN N N 15 . 1 1 71 71 GLN H H 1 0.681 0.019 . . . 71 GLN N . 71 GLN H 18772 1 71 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.000 0.000 . . . 72 LYS N . 72 LYS H 18772 1 72 . 1 1 73 73 ILE N N 15 . 1 1 73 73 ILE H H 1 0.653 0.012 . . . 73 ILE N . 73 ILE H 18772 1 73 . 1 1 74 74 TYR N N 15 . 1 1 74 74 TYR H H 1 0.761 0.009 . . . 74 TYR N . 74 TYR H 18772 1 74 . 1 1 75 75 ASN N N 15 . 1 1 75 75 ASN H H 1 0.769 0.066 . . . 75 ASN N . 75 ASN H 18772 1 75 . 1 1 76 76 GLU N N 15 . 1 1 76 76 GLU H H 1 0.764 0.022 . . . 76 GLU N . 76 GLU H 18772 1 76 . 1 1 77 77 ILE N N 15 . 1 1 77 77 ILE H H 1 0.813 0.025 . . . 77 ILE N . 77 ILE H 18772 1 77 . 1 1 78 78 ASP N N 15 . 1 1 78 78 ASP H H 1 0.000 0.000 . . . 78 ASP N . 78 ASP H 18772 1 78 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 0.877 0.009 . . . 79 GLU N . 79 GLU H 18772 1 79 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.735 0.003 . . . 80 ALA N . 80 ALA H 18772 1 80 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.828 0.010 . . . 81 LEU N . 81 LEU H 18772 1 81 . 1 1 82 82 LYS N N 15 . 1 1 82 82 LYS H H 1 0.488 0.018 . . . 82 LYS N . 82 LYS H 18772 1 82 . 1 1 83 83 SER N N 15 . 1 1 83 83 SER H H 1 0.349 0.012 . . . 83 SER N . 83 SER H 18772 1 83 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.206 0.013 . . . 84 LYS N . 84 LYS H 18772 1 84 . 1 1 85 85 TYR N N 15 . 1 1 85 85 TYR H H 1 0.004 0.008 . . . 85 TYR N . 85 TYR H 18772 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18772 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 18772 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 LEU N N 15 1.18 0.12 . . 4 LEU N 18772 1 2 . 1 1 6 6 THR N N 15 1.4 0.7 . . 6 THR N 18772 1 3 . 1 1 9 9 GLU N N 15 1.6 0.7 . . 9 GLU N 18772 1 4 . 1 1 10 10 TYR N N 15 1.56 0.27 . . 10 TYR N 18772 1 5 . 1 1 12 12 ASN N N 15 1.7 0.9 . . 12 ASN N 18772 1 6 . 1 1 14 14 LYS N N 15 1.72 0.2 . . 14 LYS N 18772 1 7 . 1 1 15 15 LEU N N 15 1.44 0.11 . . 15 LEU N 18772 1 8 . 1 1 16 16 ALA N N 15 1.47 0.11 . . 16 ALA N 18772 1 9 . 1 1 17 17 ASN N N 15 1.15 0.28 . . 17 ASN N 18772 1 10 . 1 1 18 18 GLU N N 15 1.54 0.11 . . 18 GLU N 18772 1 11 . 1 1 19 19 LEU N N 15 1.35 0.16 . . 19 LEU N 18772 1 12 . 1 1 20 20 LYS N N 15 1.49 0.14 . . 20 LYS N 18772 1 13 . 1 1 21 21 SER N N 15 1.57 0.11 . . 21 SER N 18772 1 14 . 1 1 22 22 LEU N N 15 1.52 0.11 . . 22 LEU N 18772 1 15 . 1 1 23 23 LEU N N 15 1.41 0.18 . . 23 LEU N 18772 1 16 . 1 1 24 24 ASP N N 15 1.6 0.11 . . 24 ASP N 18772 1 17 . 1 1 25 25 GLU N N 15 1.54 0.2 . . 25 GLU N 18772 1 18 . 1 1 26 26 LEU N N 15 1.62 0.27 . . 26 LEU N 18772 1 19 . 1 1 27 27 ASN N N 15 1.46 0.12 . . 27 ASN N 18772 1 20 . 1 1 28 28 VAL N N 15 1.37 0.1 . . 28 VAL N 18772 1 21 . 1 1 29 29 ASN N N 15 1.52 0.13 . . 29 ASN N 18772 1 22 . 1 1 30 30 GLU N N 15 1.6 0.19 . . 30 GLU N 18772 1 23 . 1 1 33 33 THR N N 15 1.71 0.26 . . 33 THR N 18772 1 24 . 1 1 34 34 GLY N N 15 1.8 0.23 . . 34 GLY N 18772 1 25 . 1 1 36 36 LEU N N 15 1.57 0.22 . . 36 LEU N 18772 1 26 . 1 1 39 39 TYR N N 15 1.58 0.41 . . 39 TYR N 18772 1 27 . 1 1 40 40 TYR N N 15 1.44 0.12 . . 40 TYR N 18772 1 28 . 1 1 41 41 LYS N N 15 1.76 0.19 . . 41 LYS N 18772 1 29 . 1 1 42 42 ARG N N 15 1.68 0.14 . . 42 ARG N 18772 1 30 . 1 1 43 43 THR N N 15 1.62 0.2 . . 43 THR N 18772 1 31 . 1 1 44 44 ILE N N 15 1.71 0.25 . . 44 ILE N 18772 1 32 . 1 1 45 45 LYS N N 15 1.47 0.19 . . 45 LYS N 18772 1 33 . 1 1 47 47 SER N N 15 1.54 0.16 . . 47 SER N 18772 1 34 . 1 1 48 48 GLY N N 15 1.5 0.19 . . 48 GLY N 18772 1 35 . 1 1 49 49 GLN N N 15 1.44 0.11 . . 49 GLN N 18772 1 36 . 1 1 50 50 LYS N N 15 1.39 0.11 . . 50 LYS N 18772 1 37 . 1 1 51 51 ALA N N 15 1.45 0.11 . . 51 ALA N 18772 1 38 . 1 1 53 53 TYR N N 15 1.53 0.1 . . 53 TYR N 18772 1 39 . 1 1 54 54 ALA N N 15 1.46 0.13 . . 54 ALA N 18772 1 40 . 1 1 57 57 SER N N 15 1.36 0.26 . . 57 SER N 18772 1 41 . 1 1 58 58 LYS N N 15 1.49 0.16 . . 58 LYS N 18772 1 42 . 1 1 59 59 ASP N N 15 1.56 0.19 . . 59 ASP N 18772 1 43 . 1 1 60 60 PHE N N 15 1.5 0.42 . . 60 PHE N 18772 1 44 . 1 1 61 61 LYS N N 15 1.51 0.14 . . 61 LYS N 18772 1 45 . 1 1 62 62 LYS N N 15 1.55 0.14 . . 62 LYS N 18772 1 46 . 1 1 63 63 MET N N 15 1.38 0.16 . . 63 MET N 18772 1 47 . 1 1 65 65 GLU N N 15 1.67 0.15 . . 65 GLU N 18772 1 48 . 1 1 67 67 LYS N N 15 1.6 0.14 . . 67 LYS N 18772 1 49 . 1 1 69 69 GLN N N 15 1.53 0.13 . . 69 GLN N 18772 1 50 . 1 1 70 70 LEU N N 15 1.49 0.11 . . 70 LEU N 18772 1 51 . 1 1 71 71 GLN N N 15 1.35 0.2 . . 71 GLN N 18772 1 52 . 1 1 73 73 ILE N N 15 1.44 0.14 . . 73 ILE N 18772 1 53 . 1 1 74 74 TYR N N 15 1.41 0.13 . . 74 TYR N 18772 1 54 . 1 1 75 75 ASN N N 15 1.27 0.21 . . 75 ASN N 18772 1 55 . 1 1 76 76 GLU N N 15 1.41 0.2 . . 76 GLU N 18772 1 56 . 1 1 77 77 ILE N N 15 1.47 0.19 . . 77 ILE N 18772 1 57 . 1 1 79 79 GLU N N 15 1.62 0.13 . . 79 GLU N 18772 1 58 . 1 1 80 80 ALA N N 15 1.27 0.26 . . 80 ALA N 18772 1 59 . 1 1 81 81 LEU N N 15 1 0.5 . . 81 LEU N 18772 1 60 . 1 1 82 82 LYS N N 15 1.14 0.42 . . 82 LYS N 18772 1 61 . 1 1 83 83 SER N N 15 1.3 0.7 . . 83 SER N 18772 1 62 . 1 1 84 84 LYS N N 15 1 1.8 . . 84 LYS N 18772 1 63 . 1 1 85 85 TYR N N 15 1.22 0.4 . . 85 TYR N 18772 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18772 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 18772 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 LEU N N 15 4.33 0.23 . . . . 4 LEU N 18772 1 2 . 1 1 6 6 THR N N 15 3.7 0.6 . . . . 6 THR N 18772 1 3 . 1 1 9 9 GLU N N 15 8.1 1.4 . . . . 9 GLU N 18772 1 4 . 1 1 10 10 TYR N N 15 9.7 1 . . . . 10 TYR N 18772 1 5 . 1 1 12 12 ASN N N 15 9.9 2.2 . . . . 12 ASN N 18772 1 6 . 1 1 14 14 LYS N N 15 11.5 0.7 . . . . 14 LYS N 18772 1 7 . 1 1 15 15 LEU N N 15 14 0.8 . . . . 15 LEU N 18772 1 8 . 1 1 16 16 ALA N N 15 13.7 0.7 . . . . 16 ALA N 18772 1 9 . 1 1 17 17 ASN N N 15 17.8 1.8 . . . . 17 ASN N 18772 1 10 . 1 1 18 18 GLU N N 15 12.5 0.5 . . . . 18 GLU N 18772 1 11 . 1 1 19 19 LEU N N 15 15.5 1.6 . . . . 19 LEU N 18772 1 12 . 1 1 20 20 LYS N N 15 15.2 1 . . . . 20 LYS N 18772 1 13 . 1 1 21 21 SER N N 15 10.76 0.39 . . . . 21 SER N 18772 1 14 . 1 1 22 22 LEU N N 15 13 0.7 . . . . 22 LEU N 18772 1 15 . 1 1 23 23 LEU N N 15 17.4 1.8 . . . . 23 LEU N 18772 1 16 . 1 1 24 24 ASP N N 15 12.9 0.5 . . . . 24 ASP N 18772 1 17 . 1 1 25 25 GLU N N 15 13.7 1.2 . . . . 25 GLU N 18772 1 18 . 1 1 26 26 LEU N N 15 11.2 0.9 . . . . 26 LEU N 18772 1 19 . 1 1 27 27 ASN N N 15 14.7 0.9 . . . . 27 ASN N 18772 1 20 . 1 1 28 28 VAL N N 15 15 0.7 . . . . 28 VAL N 18772 1 21 . 1 1 29 29 ASN N N 15 13.1 0.8 . . . . 29 ASN N 18772 1 22 . 1 1 30 30 GLU N N 15 12.9 0.9 . . . . 30 GLU N 18772 1 23 . 1 1 33 33 THR N N 15 12.9 1.3 . . . . 33 THR N 18772 1 24 . 1 1 34 34 GLY N N 15 10.8 0.7 . . . . 34 GLY N 18772 1 25 . 1 1 36 36 LEU N N 15 13.4 1.1 . . . . 36 LEU N 18772 1 26 . 1 1 39 39 TYR N N 15 12.3 2.1 . . . . 39 TYR N 18772 1 27 . 1 1 40 40 TYR N N 15 14.6 0.8 . . . . 40 TYR N 18772 1 28 . 1 1 41 41 LYS N N 15 13.5 1 . . . . 41 LYS N 18772 1 29 . 1 1 42 42 ARG N N 15 13.1 0.6 . . . . 42 ARG N 18772 1 30 . 1 1 43 43 THR N N 15 11.1 0.7 . . . . 43 THR N 18772 1 31 . 1 1 44 44 ILE N N 15 11.5 0.8 . . . . 44 ILE N 18772 1 32 . 1 1 45 45 LYS N N 15 11.2 0.8 . . . . 45 LYS N 18772 1 33 . 1 1 47 47 SER N N 15 11.8 0.7 . . . . 47 SER N 18772 1 34 . 1 1 48 48 GLY N N 15 11.3 1 . . . . 48 GLY N 18772 1 35 . 1 1 49 49 GLN N N 15 14.4 0.8 . . . . 49 GLN N 18772 1 36 . 1 1 50 50 LYS N N 15 13.8 0.8 . . . . 50 LYS N 18772 1 37 . 1 1 51 51 ALA N N 15 15 0.9 . . . . 51 ALA N 18772 1 38 . 1 1 53 53 TYR N N 15 14 0.6 . . . . 53 TYR N 18772 1 39 . 1 1 54 54 ALA N N 15 11.8 0.7 . . . . 54 ALA N 18772 1 40 . 1 1 57 57 SER N N 15 13.6 1.7 . . . . 57 SER N 18772 1 41 . 1 1 58 58 LYS N N 15 14.9 1.2 . . . . 58 LYS N 18772 1 42 . 1 1 59 59 ASP N N 15 11.3 0.7 . . . . 59 ASP N 18772 1 43 . 1 1 60 60 PHE N N 15 16.3 3.3 . . . . 60 PHE N 18772 1 44 . 1 1 61 61 LYS N N 15 13.8 0.9 . . . . 61 LYS N 18772 1 45 . 1 1 62 62 LYS N N 15 13.8 0.7 . . . . 62 LYS N 18772 1 46 . 1 1 63 63 MET N N 15 14.8 1.1 . . . . 63 MET N 18772 1 47 . 1 1 65 65 GLU N N 15 11.3 0.6 . . . . 65 GLU N 18772 1 48 . 1 1 67 67 LYS N N 15 13.5 0.7 . . . . 67 LYS N 18772 1 49 . 1 1 69 69 GLN N N 15 13.7 0.7 . . . . 69 GLN N 18772 1 50 . 1 1 70 70 LEU N N 15 14.8 0.8 . . . . 70 LEU N 18772 1 51 . 1 1 71 71 GLN N N 15 16.8 2.1 . . . . 71 GLN N 18772 1 52 . 1 1 73 73 ILE N N 15 15.4 1 . . . . 73 ILE N 18772 1 53 . 1 1 74 74 TYR N N 15 13.3 0.7 . . . . 74 TYR N 18772 1 54 . 1 1 75 75 ASN N N 15 19.5 2.6 . . . . 75 ASN N 18772 1 55 . 1 1 76 76 GLU N N 15 16.3 1.7 . . . . 76 GLU N 18772 1 56 . 1 1 77 77 ILE N N 15 11.8 1 . . . . 77 ILE N 18772 1 57 . 1 1 79 79 GLU N N 15 12 0.5 . . . . 79 GLU N 18772 1 58 . 1 1 80 80 ALA N N 15 13.9 1.1 . . . . 80 ALA N 18772 1 59 . 1 1 81 81 LEU N N 15 16.2 1.7 . . . . 81 LEU N 18772 1 60 . 1 1 82 82 LYS N N 15 14.6 1.2 . . . . 82 LYS N 18772 1 61 . 1 1 83 83 SER N N 15 7.4 0.6 . . . . 83 SER N 18772 1 62 . 1 1 84 84 LYS N N 15 11.6 4.1 . . . . 84 LYS N 18772 1 63 . 1 1 85 85 TYR N N 15 1.96 0.16 . . . . 85 TYR N 18772 1 stop_ save_