data_16639 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16639 _Entry.Title ; Structure of a complex between domain V of beta2-glycoprotein I and the fourth ligand-binding module from LDLR determined with Haddock. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-18 _Entry.Accession_date 2009-12-18 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Natalia Beglova . . . . 16639 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16639 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'protein/protein complex' . 16639 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16639 heteronucl_T1_relaxation 1 16639 heteronucl_T2_relaxation 1 16639 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 104 16639 '1H chemical shifts' 104 16639 'T1 relaxation values' 95 16639 'T2 relaxation values' 95 16639 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 . . 2010-06-02 2009-12-18 update BMRB 'edit entity/assembly name' 16639 1 . . 2010-05-05 2009-12-18 original author 'original release' 16639 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KRI 'BMRB Entry Tracking System' 16639 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16639 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20223219 _Citation.Full_citation . _Citation.Title ; Mode of interaction between beta2GPI and lipoprotein receptors suggests mutually exclusive binding of beta2GPI to the receptors and anionic phospholipids. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge, MA, U. S.)' _Citation.Journal_name_full 'Structure (Cambridge, MA, United States)' _Citation.Journal_volume 18 _Citation.Journal_issue 3 _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 366 _Citation.Page_last 376 _Citation.Year 2010 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chang-Jin Lee . . . . 16639 1 2 Alfredo 'De Biasio' . . . . 16639 1 3 Natalia Beglova . . . . 16639 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16639 _Assembly.ID 1 _Assembly.Name 'V of beta2-glycoprotein I and ligand-binding module complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 beta2GPI 1 $entity_1 A . yes native no no . . . 16639 1 2 LDLR 2 $entity_2 B . yes native no no . . . 16639 1 3 'Calcium ion' 3 $CA C . no native no no . . . 16639 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 54 54 SG 1 . 1 CYS SG 1 . 52 CYS SG 16639 1 2 disulfide single . 1 . 1 CYS 39 39 SG . 1 . 1 CYS 64 64 SG 1 . 37 CYS SG 1 . 62 CYS SG 16639 1 3 disulfide single . 1 . 1 CYS 46 46 SG . 1 . 1 CYS 84 84 SG 1 . 44 CYS SG 1 . 82 CYS SG 16639 1 4 disulfide single . 2 . 2 CYS 2 2 SG . 2 . 2 CYS 14 14 SG 2 . 1 CYS SG 2 . 13 CYS SG 16639 1 5 disulfide single . 2 . 2 CYS 9 9 SG . 2 . 2 CYS 27 27 SG 2 . 8 CYS SG 2 . 26 CYS SG 16639 1 6 disulfide single . 2 . 2 CYS 21 21 SG . 2 . 2 CYS 38 38 SG 2 . 20 CYS SG 2 . 37 CYS SG 16639 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16639 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta2GPI _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSCKLPVKKATVVYQGERVK IQEKFKNGMLHGDKVSFFCK NKEKKCSYTEDAQCIDGTIE VPKCFKEHSSLAFWKTDASD VKPCA ; _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 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9366.987 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP P02749 . 'Beta-2-glycoprotein 1' . . . . . . . . . . . . . . 16639 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 -1 GLY . 16639 1 2 0 SER . 16639 1 3 1 CYS . 16639 1 4 2 LYS . 16639 1 5 3 LEU . 16639 1 6 4 PRO . 16639 1 7 5 VAL . 16639 1 8 6 LYS . 16639 1 9 7 LYS . 16639 1 10 8 ALA . 16639 1 11 9 THR . 16639 1 12 10 VAL . 16639 1 13 11 VAL . 16639 1 14 12 TYR . 16639 1 15 13 GLN . 16639 1 16 14 GLY . 16639 1 17 15 GLU . 16639 1 18 16 ARG . 16639 1 19 17 VAL . 16639 1 20 18 LYS . 16639 1 21 19 ILE . 16639 1 22 20 GLN . 16639 1 23 21 GLU . 16639 1 24 22 LYS . 16639 1 25 23 PHE . 16639 1 26 24 LYS . 16639 1 27 25 ASN . 16639 1 28 26 GLY . 16639 1 29 27 MET . 16639 1 30 28 LEU . 16639 1 31 29 HIS . 16639 1 32 30 GLY . 16639 1 33 31 ASP . 16639 1 34 32 LYS . 16639 1 35 33 VAL . 16639 1 36 34 SER . 16639 1 37 35 PHE . 16639 1 38 36 PHE . 16639 1 39 37 CYS . 16639 1 40 38 LYS . 16639 1 41 39 ASN . 16639 1 42 40 LYS . 16639 1 43 41 GLU . 16639 1 44 42 LYS . 16639 1 45 43 LYS . 16639 1 46 44 CYS . 16639 1 47 45 SER . 16639 1 48 46 TYR . 16639 1 49 47 THR . 16639 1 50 48 GLU . 16639 1 51 49 ASP . 16639 1 52 50 ALA . 16639 1 53 51 GLN . 16639 1 54 52 CYS . 16639 1 55 53 ILE . 16639 1 56 54 ASP . 16639 1 57 55 GLY . 16639 1 58 56 THR . 16639 1 59 57 ILE . 16639 1 60 58 GLU . 16639 1 61 59 VAL . 16639 1 62 60 PRO . 16639 1 63 61 LYS . 16639 1 64 62 CYS . 16639 1 65 63 PHE . 16639 1 66 64 LYS . 16639 1 67 65 GLU . 16639 1 68 66 HIS . 16639 1 69 67 SER . 16639 1 70 68 SER . 16639 1 71 69 LEU . 16639 1 72 70 ALA . 16639 1 73 71 PHE . 16639 1 74 72 TRP . 16639 1 75 73 LYS . 16639 1 76 74 THR . 16639 1 77 75 ASP . 16639 1 78 76 ALA . 16639 1 79 77 SER . 16639 1 80 78 ASP . 16639 1 81 79 VAL . 16639 1 82 80 LYS . 16639 1 83 81 PRO . 16639 1 84 82 CYS . 16639 1 85 83 ALA . 16639 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16639 1 . SER 2 2 16639 1 . CYS 3 3 16639 1 . LYS 4 4 16639 1 . LEU 5 5 16639 1 . PRO 6 6 16639 1 . VAL 7 7 16639 1 . LYS 8 8 16639 1 . LYS 9 9 16639 1 . ALA 10 10 16639 1 . THR 11 11 16639 1 . VAL 12 12 16639 1 . VAL 13 13 16639 1 . TYR 14 14 16639 1 . GLN 15 15 16639 1 . GLY 16 16 16639 1 . GLU 17 17 16639 1 . ARG 18 18 16639 1 . VAL 19 19 16639 1 . LYS 20 20 16639 1 . ILE 21 21 16639 1 . GLN 22 22 16639 1 . GLU 23 23 16639 1 . LYS 24 24 16639 1 . PHE 25 25 16639 1 . LYS 26 26 16639 1 . ASN 27 27 16639 1 . GLY 28 28 16639 1 . MET 29 29 16639 1 . LEU 30 30 16639 1 . HIS 31 31 16639 1 . GLY 32 32 16639 1 . ASP 33 33 16639 1 . LYS 34 34 16639 1 . VAL 35 35 16639 1 . SER 36 36 16639 1 . PHE 37 37 16639 1 . PHE 38 38 16639 1 . CYS 39 39 16639 1 . LYS 40 40 16639 1 . ASN 41 41 16639 1 . LYS 42 42 16639 1 . GLU 43 43 16639 1 . LYS 44 44 16639 1 . LYS 45 45 16639 1 . CYS 46 46 16639 1 . SER 47 47 16639 1 . TYR 48 48 16639 1 . THR 49 49 16639 1 . GLU 50 50 16639 1 . ASP 51 51 16639 1 . ALA 52 52 16639 1 . GLN 53 53 16639 1 . CYS 54 54 16639 1 . ILE 55 55 16639 1 . ASP 56 56 16639 1 . GLY 57 57 16639 1 . THR 58 58 16639 1 . ILE 59 59 16639 1 . GLU 60 60 16639 1 . VAL 61 61 16639 1 . PRO 62 62 16639 1 . LYS 63 63 16639 1 . CYS 64 64 16639 1 . PHE 65 65 16639 1 . LYS 66 66 16639 1 . GLU 67 67 16639 1 . HIS 68 68 16639 1 . SER 69 69 16639 1 . SER 70 70 16639 1 . LEU 71 71 16639 1 . ALA 72 72 16639 1 . PHE 73 73 16639 1 . TRP 74 74 16639 1 . LYS 75 75 16639 1 . THR 76 76 16639 1 . ASP 77 77 16639 1 . ALA 78 78 16639 1 . SER 79 79 16639 1 . ASP 80 80 16639 1 . VAL 81 81 16639 1 . LYS 82 82 16639 1 . PRO 83 83 16639 1 . CYS 84 84 16639 1 . ALA 85 85 16639 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 16639 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name LDLR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCGPASFQCNSSTCIPQLWA CDNDPDCEDGSDEWPQRCRG ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4181.480 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP P01130 . LDLR . . . . . . . . . . . . . . 16639 2 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 0 THR . 16639 2 2 1 CYS . 16639 2 3 2 GLY . 16639 2 4 3 PRO . 16639 2 5 4 ALA . 16639 2 6 5 SER . 16639 2 7 6 PHE . 16639 2 8 7 GLN . 16639 2 9 8 CYS . 16639 2 10 9 ASN . 16639 2 11 10 SER . 16639 2 12 11 SER . 16639 2 13 12 THR . 16639 2 14 13 CYS . 16639 2 15 14 ILE . 16639 2 16 15 PRO . 16639 2 17 16 GLN . 16639 2 18 17 LEU . 16639 2 19 18 TRP . 16639 2 20 19 ALA . 16639 2 21 20 CYS . 16639 2 22 21 ASP . 16639 2 23 22 ASN . 16639 2 24 23 ASP . 16639 2 25 24 PRO . 16639 2 26 25 ASP . 16639 2 27 26 CYS . 16639 2 28 27 GLU . 16639 2 29 28 ASP . 16639 2 30 29 GLY . 16639 2 31 30 SER . 16639 2 32 31 ASP . 16639 2 33 32 GLU . 16639 2 34 33 TRP . 16639 2 35 34 PRO . 16639 2 36 35 GLN . 16639 2 37 36 ARG . 16639 2 38 37 CYS . 16639 2 39 38 ARG . 16639 2 40 39 GLY . 16639 2 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 . THR 1 1 16639 2 . CYS 2 2 16639 2 . GLY 3 3 16639 2 . PRO 4 4 16639 2 . ALA 5 5 16639 2 . SER 6 6 16639 2 . PHE 7 7 16639 2 . GLN 8 8 16639 2 . CYS 9 9 16639 2 . ASN 10 10 16639 2 . SER 11 11 16639 2 . SER 12 12 16639 2 . THR 13 13 16639 2 . CYS 14 14 16639 2 . ILE 15 15 16639 2 . PRO 16 16 16639 2 . GLN 17 17 16639 2 . LEU 18 18 16639 2 . TRP 19 19 16639 2 . ALA 20 20 16639 2 . CYS 21 21 16639 2 . ASP 22 22 16639 2 . ASN 23 23 16639 2 . ASP 24 24 16639 2 . PRO 25 25 16639 2 . ASP 26 26 16639 2 . CYS 27 27 16639 2 . GLU 28 28 16639 2 . ASP 29 29 16639 2 . GLY 30 30 16639 2 . SER 31 31 16639 2 . ASP 32 32 16639 2 . GLU 33 33 16639 2 . TRP 34 34 16639 2 . PRO 35 35 16639 2 . GLN 36 36 16639 2 . ARG 37 37 16639 2 . CYS 38 38 16639 2 . ARG 39 39 16639 2 . GLY 40 40 16639 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16639 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . 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 . CA $chem_comp_CA 16639 3 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 16639 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 16639 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 16639 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 16639 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 15' . . . 16639 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pMM . . . 16639 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 16639 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 16639 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16639 CA [Ca++] SMILES CACTVS 3.341 16639 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16639 CA [Ca+2] SMILES ACDLabs 10.04 16639 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16639 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16639 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 16639 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16639 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16639 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16639 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM CaCl, 10 mM bis-Tris pH 7.06 ; _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 16639 1 2 entity_2 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 1 . . mM . . . . 16639 1 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 16639 1 4 bis-Tris 'natural abundance' . . . . . . 10 . . mM . . . . 16639 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16639 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM bis-tris, 10 mM CaCl2 pH 7.0 ; _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 16639 2 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . 100 . . uM . . . . 16639 2 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 16639 2 4 bis-Tris 'natural abundance' . . . . . . 10 . . mM . . . . 16639 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16639 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM bis-tris, 10 mM CaCl2 pH 7.0 ; _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 515 . . uM . . . . 16639 3 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . 300 . . uM . . . . 16639 3 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 16639 3 4 bis-Tris 'natural abundance' . . . . . . 10 . . mM . . . . 16639 3 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 16639 _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' 25 . mM 16639 1 pH 7.0 . pH 16639 1 pressure 1 . atm 16639 1 temperature 298 . K 16639 1 stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 16639 _Software.ID 1 _Software.Name GIFA _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Delsuc . . 16639 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16639 1 processing 16639 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16639 _Software.ID 2 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16639 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16639 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 16639 _Software.ID 3 _Software.Name HADDOCK _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 16639 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16639 3 stop_ save_ save_xcrvfit _Software.Sf_category software _Software.Sf_framecode xcrvfit _Software.Entry_ID 16639 _Software.ID 4 _Software.Name xcrvfit _Software.Version 4.0.12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Robert Boyko, Brian Sykes' . . 16639 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16639 4 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 16639 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 16639 _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 Unity . 500 . . . 16639 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 16639 _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 . . . . . . . . . . . . . . . . 16639 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16639 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 16639 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 16639 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 16639 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 16639 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 16639 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16639 1 2 '2D 1H-15N HSQC' . . . 16639 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 CYS H H 1 9.03 . . 1 . . . . 1 CYS H . 16639 1 2 . 1 1 3 3 CYS N N 15 115.8 . . 1 . . . . 1 CYS N . 16639 1 3 . 1 1 4 4 LYS H H 1 8.53 . . 1 . . . . 2 LYS H . 16639 1 4 . 1 1 4 4 LYS N N 15 123.73 . . 1 . . . . 2 LYS N . 16639 1 5 . 1 1 5 5 LEU H H 1 8.66 . . 1 . . . . 3 LEU H . 16639 1 6 . 1 1 5 5 LEU N N 15 123 . . 1 . . . . 3 LEU N . 16639 1 7 . 1 1 7 7 VAL H H 1 6.84 . . 1 . . . . 5 VAL H . 16639 1 8 . 1 1 7 7 VAL N N 15 112.18 . . 1 . . . . 5 VAL N . 16639 1 9 . 1 1 8 8 LYS H H 1 8.66 . . 1 . . . . 6 LYS H . 16639 1 10 . 1 1 8 8 LYS N N 15 120.22 . . 1 . . . . 6 LYS N . 16639 1 11 . 1 1 9 9 LYS H H 1 7.5 . . 1 . . . . 7 LYS H . 16639 1 12 . 1 1 9 9 LYS N N 15 115.09 . . 1 . . . . 7 LYS N . 16639 1 13 . 1 1 10 10 ALA H H 1 8.24 . . 1 . . . . 8 ALA H . 16639 1 14 . 1 1 10 10 ALA N N 15 121.81 . . 1 . . . . 8 ALA N . 16639 1 15 . 1 1 11 11 THR H H 1 8.83 . . 1 . . . . 9 THR H . 16639 1 16 . 1 1 11 11 THR N N 15 121.04 . . 1 . . . . 9 THR N . 16639 1 17 . 1 1 12 12 VAL H H 1 9.21 . . 1 . . . . 10 VAL H . 16639 1 18 . 1 1 12 12 VAL N N 15 117.74 . . 1 . . . . 10 VAL N . 16639 1 19 . 1 1 13 13 VAL H H 1 8.65 . . 1 . . . . 11 VAL H . 16639 1 20 . 1 1 13 13 VAL N N 15 118.52 . . 1 . . . . 11 VAL N . 16639 1 21 . 1 1 14 14 TYR H H 1 9.51 . . 1 . . . . 12 TYR H . 16639 1 22 . 1 1 14 14 TYR N N 15 127.22 . . 1 . . . . 12 TYR N . 16639 1 23 . 1 1 15 15 GLN H H 1 9.41 . . 1 . . . . 13 GLN H . 16639 1 24 . 1 1 15 15 GLN N N 15 127.14 . . 1 . . . . 13 GLN N . 16639 1 25 . 1 1 16 16 GLY H H 1 8.29 . . 1 . . . . 14 GLY H . 16639 1 26 . 1 1 16 16 GLY N N 15 102.33 . . 1 . . . . 14 GLY N . 16639 1 27 . 1 1 17 17 GLU H H 1 7.77 . . 1 . . . . 15 GLU H . 16639 1 28 . 1 1 17 17 GLU N N 15 120.51 . . 1 . . . . 15 GLU N . 16639 1 29 . 1 1 18 18 ARG H H 1 8.77 . . 1 . . . . 16 ARG H . 16639 1 30 . 1 1 18 18 ARG N N 15 123.14 . . 1 . . . . 16 ARG N . 16639 1 31 . 1 1 19 19 VAL H H 1 9.47 . . 1 . . . . 17 VAL H . 16639 1 32 . 1 1 19 19 VAL N N 15 118.59 . . 1 . . . . 17 VAL N . 16639 1 33 . 1 1 20 20 LYS H H 1 8.77 . . 1 . . . . 18 LYS H . 16639 1 34 . 1 1 20 20 LYS N N 15 120.48 . . 1 . . . . 18 LYS N . 16639 1 35 . 1 1 21 21 ILE H H 1 9.29 . . 1 . . . . 19 ILE H . 16639 1 36 . 1 1 21 21 ILE N N 15 128.97 . . 1 . . . . 19 ILE N . 16639 1 37 . 1 1 22 22 GLN H H 1 9.77 . . 1 . . . . 20 GLN H . 16639 1 38 . 1 1 22 22 GLN N N 15 118.69 . . 1 . . . . 20 GLN N . 16639 1 39 . 1 1 23 23 GLU H H 1 7.3 . . 1 . . . . 21 GLU H . 16639 1 40 . 1 1 23 23 GLU N N 15 118.69 . . 1 . . . . 21 GLU N . 16639 1 41 . 1 1 24 24 LYS H H 1 7.77 . . 1 . . . . 22 LYS H . 16639 1 42 . 1 1 24 24 LYS N N 15 118.64 . . 1 . . . . 22 LYS N . 16639 1 43 . 1 1 25 25 PHE H H 1 7.68 . . 1 . . . . 23 PHE H . 16639 1 44 . 1 1 25 25 PHE N N 15 114.83 . . 1 . . . . 23 PHE N . 16639 1 45 . 1 1 26 26 LYS H H 1 7.05 . . 1 . . . . 24 LYS H . 16639 1 46 . 1 1 26 26 LYS N N 15 119.94 . . 1 . . . . 24 LYS N . 16639 1 47 . 1 1 28 28 GLY H H 1 7.81 . . 1 . . . . 26 GLY H . 16639 1 48 . 1 1 28 28 GLY N N 15 107.96 . . 1 . . . . 26 GLY N . 16639 1 49 . 1 1 29 29 MET H H 1 8.48 . . 1 . . . . 27 MET H . 16639 1 50 . 1 1 29 29 MET N N 15 116.65 . . 1 . . . . 27 MET N . 16639 1 51 . 1 1 30 30 LEU H H 1 9.13 . . 1 . . . . 28 LEU H . 16639 1 52 . 1 1 30 30 LEU N N 15 123.02 . . 1 . . . . 28 LEU N . 16639 1 53 . 1 1 31 31 HIS H H 1 8.43 . . 1 . . . . 29 HIS H . 16639 1 54 . 1 1 31 31 HIS N N 15 120.72 . . 1 . . . . 29 HIS N . 16639 1 55 . 1 1 33 33 ASP H H 1 8.36 . . 1 . . . . 31 ASP H . 16639 1 56 . 1 1 33 33 ASP N N 15 123.16 . . 1 . . . . 31 ASP N . 16639 1 57 . 1 1 34 34 LYS H H 1 8.54 . . 1 . . . . 32 LYS H . 16639 1 58 . 1 1 34 34 LYS N N 15 122.69 . . 1 . . . . 32 LYS N . 16639 1 59 . 1 1 35 35 VAL H H 1 8.64 . . 1 . . . . 33 VAL H . 16639 1 60 . 1 1 35 35 VAL N N 15 114.8 . . 1 . . . . 33 VAL N . 16639 1 61 . 1 1 36 36 SER H H 1 8.69 . . 1 . . . . 34 SER H . 16639 1 62 . 1 1 36 36 SER N N 15 114.53 . . 1 . . . . 34 SER N . 16639 1 63 . 1 1 37 37 PHE H H 1 8.83 . . 1 . . . . 35 PHE H . 16639 1 64 . 1 1 37 37 PHE N N 15 122.62 . . 1 . . . . 35 PHE N . 16639 1 65 . 1 1 38 38 PHE H H 1 9.78 . . 1 . . . . 36 PHE H . 16639 1 66 . 1 1 38 38 PHE N N 15 117.55 . . 1 . . . . 36 PHE N . 16639 1 67 . 1 1 39 39 CYS H H 1 9.11 . . 1 . . . . 37 CYS H . 16639 1 68 . 1 1 39 39 CYS N N 15 119.59 . . 1 . . . . 37 CYS N . 16639 1 69 . 1 1 40 40 LYS H H 1 8.79 . . 1 . . . . 38 LYS H . 16639 1 70 . 1 1 40 40 LYS N N 15 119.37 . . 1 . . . . 38 LYS N . 16639 1 71 . 1 1 41 41 ASN H H 1 9.5 . . 1 . . . . 39 ASN H . 16639 1 72 . 1 1 41 41 ASN N N 15 124.49 . . 1 . . . . 39 ASN N . 16639 1 73 . 1 1 42 42 LYS H H 1 9.04 . . 1 . . . . 40 LYS H . 16639 1 74 . 1 1 42 42 LYS N N 15 126.07 . . 1 . . . . 40 LYS N . 16639 1 75 . 1 1 43 43 GLU H H 1 8.45 . . 1 . . . . 41 GLU H . 16639 1 76 . 1 1 43 43 GLU N N 15 118.89 . . 1 . . . . 41 GLU N . 16639 1 77 . 1 1 44 44 LYS H H 1 7.78 . . 1 . . . . 42 LYS H . 16639 1 78 . 1 1 44 44 LYS N N 15 115.59 . . 1 . . . . 42 LYS N . 16639 1 79 . 1 1 45 45 LYS H H 1 7.93 . . 1 . . . . 43 LYS H . 16639 1 80 . 1 1 45 45 LYS N N 15 117.69 . . 1 . . . . 43 LYS N . 16639 1 81 . 1 1 46 46 CYS H H 1 7.97 . . 1 . . . . 44 CYS H . 16639 1 82 . 1 1 46 46 CYS N N 15 112.39 . . 1 . . . . 44 CYS N . 16639 1 83 . 1 1 47 47 SER H H 1 9.5 . . 1 . . . . 45 SER H . 16639 1 84 . 1 1 47 47 SER N N 15 117.53 . . 1 . . . . 45 SER N . 16639 1 85 . 1 1 48 48 TYR H H 1 8.98 . . 1 . . . . 46 TYR H . 16639 1 86 . 1 1 48 48 TYR N N 15 120.15 . . 1 . . . . 46 TYR N . 16639 1 87 . 1 1 49 49 THR H H 1 8.22 . . 1 . . . . 47 THR H . 16639 1 88 . 1 1 49 49 THR N N 15 107.75 . . 1 . . . . 47 THR N . 16639 1 89 . 1 1 50 50 GLU H H 1 8.62 . . 1 . . . . 48 GLU H . 16639 1 90 . 1 1 50 50 GLU N N 15 119.7 . . 1 . . . . 48 GLU N . 16639 1 91 . 1 1 51 51 ASP H H 1 8.67 . . 1 . . . . 49 ASP H . 16639 1 92 . 1 1 51 51 ASP N N 15 123.97 . . 1 . . . . 49 ASP N . 16639 1 93 . 1 1 52 52 ALA H H 1 9.24 . . 1 . . . . 50 ALA H . 16639 1 94 . 1 1 52 52 ALA N N 15 122.05 . . 1 . . . . 50 ALA N . 16639 1 95 . 1 1 53 53 GLN H H 1 8.65 . . 1 . . . . 51 GLN H . 16639 1 96 . 1 1 53 53 GLN N N 15 119.97 . . 1 . . . . 51 GLN N . 16639 1 97 . 1 1 54 54 CYS H H 1 8.53 . . 1 . . . . 52 CYS H . 16639 1 98 . 1 1 54 54 CYS N N 15 122.5 . . 1 . . . . 52 CYS N . 16639 1 99 . 1 1 55 55 ILE H H 1 8.91 . . 1 . . . . 53 ILE H . 16639 1 100 . 1 1 55 55 ILE N N 15 132.07 . . 1 . . . . 53 ILE N . 16639 1 101 . 1 1 57 57 GLY H H 1 7.38 . . 1 . . . . 55 GLY H . 16639 1 102 . 1 1 57 57 GLY N N 15 102.94 . . 1 . . . . 55 GLY N . 16639 1 103 . 1 1 58 58 THR H H 1 8.07 . . 1 . . . . 56 THR H . 16639 1 104 . 1 1 58 58 THR N N 15 118.59 . . 1 . . . . 56 THR N . 16639 1 105 . 1 1 59 59 ILE H H 1 8.48 . . 1 . . . . 57 ILE H . 16639 1 106 . 1 1 59 59 ILE N N 15 124.65 . . 1 . . . . 57 ILE N . 16639 1 107 . 1 1 60 60 GLU H H 1 8.44 . . 1 . . . . 58 GLU H . 16639 1 108 . 1 1 60 60 GLU N N 15 127.88 . . 1 . . . . 58 GLU N . 16639 1 109 . 1 1 61 61 VAL H H 1 8.4 . . 1 . . . . 59 VAL H . 16639 1 110 . 1 1 61 61 VAL N N 15 125.96 . . 1 . . . . 59 VAL N . 16639 1 111 . 1 1 63 63 LYS H H 1 8.87 . . 1 . . . . 61 LYS H . 16639 1 112 . 1 1 63 63 LYS N N 15 125.48 . . 1 . . . . 61 LYS N . 16639 1 113 . 1 1 64 64 CYS H H 1 8.66 . . 1 . . . . 62 CYS H . 16639 1 114 . 1 1 64 64 CYS N N 15 113.69 . . 1 . . . . 62 CYS N . 16639 1 115 . 1 1 65 65 PHE H H 1 7.72 . . 1 . . . . 63 PHE H . 16639 1 116 . 1 1 65 65 PHE N N 15 124.25 . . 1 . . . . 63 PHE N . 16639 1 117 . 1 1 66 66 LYS H H 1 7.62 . . 1 . . . . 64 LYS H . 16639 1 118 . 1 1 66 66 LYS N N 15 122.4 . . 1 . . . . 64 LYS N . 16639 1 119 . 1 1 67 67 GLU H H 1 8 . . 1 . . . . 65 GLU H . 16639 1 120 . 1 1 67 67 GLU N N 15 120.89 . . 1 . . . . 65 GLU N . 16639 1 121 . 1 1 71 71 LEU H H 1 7.89 . . 1 . . . . 69 LEU H . 16639 1 122 . 1 1 71 71 LEU N N 15 122.33 . . 1 . . . . 69 LEU N . 16639 1 123 . 1 1 72 72 ALA H H 1 7.94 . . 1 . . . . 70 ALA H . 16639 1 124 . 1 1 72 72 ALA N N 15 123.02 . . 1 . . . . 70 ALA N . 16639 1 125 . 1 1 73 73 PHE H H 1 7.77 . . 1 . . . . 71 PHE H . 16639 1 126 . 1 1 73 73 PHE N N 15 116.86 . . 1 . . . . 71 PHE N . 16639 1 127 . 1 1 74 74 TRP H H 1 7.59 . . 1 . . . . 72 TRP H . 16639 1 128 . 1 1 74 74 TRP N N 15 119.88 . . 1 . . . . 72 TRP N . 16639 1 129 . 1 1 76 76 THR H H 1 7.74 . . 1 . . . . 74 THR H . 16639 1 130 . 1 1 76 76 THR N N 15 114.33 . . 1 . . . . 74 THR N . 16639 1 131 . 1 1 77 77 ASP H H 1 8.7 . . 1 . . . . 75 ASP H . 16639 1 132 . 1 1 77 77 ASP N N 15 124.75 . . 1 . . . . 75 ASP N . 16639 1 133 . 1 1 78 78 ALA H H 1 8.62 . . 1 . . . . 76 ALA H . 16639 1 134 . 1 1 78 78 ALA N N 15 125.16 . . 1 . . . . 76 ALA N . 16639 1 135 . 1 1 79 79 SER H H 1 8.2 . . 1 . . . . 77 SER H . 16639 1 136 . 1 1 79 79 SER N N 15 110.57 . . 1 . . . . 77 SER N . 16639 1 137 . 1 1 80 80 ASP H H 1 7.92 . . 1 . . . . 78 ASP H . 16639 1 138 . 1 1 80 80 ASP N N 15 121.27 . . 1 . . . . 78 ASP N . 16639 1 139 . 1 1 81 81 VAL H H 1 7.23 . . 1 . . . . 79 VAL H . 16639 1 140 . 1 1 81 81 VAL N N 15 119.85 . . 1 . . . . 79 VAL N . 16639 1 141 . 1 1 82 82 LYS H H 1 8.61 . . 1 . . . . 80 LYS H . 16639 1 142 . 1 1 82 82 LYS N N 15 129.13 . . 1 . . . . 80 LYS N . 16639 1 143 . 1 1 84 84 CYS H H 1 9.95 . . 1 . . . . 82 CYS H . 16639 1 144 . 1 1 84 84 CYS N N 15 122.4 . . 1 . . . . 82 CYS N . 16639 1 145 . 1 1 85 85 ALA H H 1 8.25 . . 1 . . . . 83 ALA H . 16639 1 146 . 1 1 85 85 ALA N N 15 130.84 . . 1 . . . . 83 ALA N . 16639 1 147 . 2 2 6 6 SER H H 1 7.75 . . 1 . . . . 5 SER H . 16639 1 148 . 2 2 6 6 SER N N 15 114.34 . . 1 . . . . 5 SER N . 16639 1 149 . 2 2 7 7 PHE H H 1 9.56 . . 1 . . . . 6 PHE H . 16639 1 150 . 2 2 7 7 PHE N N 15 125.9 . . 1 . . . . 6 PHE N . 16639 1 151 . 2 2 8 8 GLN H H 1 8.14 . . 1 . . . . 7 GLN H . 16639 1 152 . 2 2 8 8 GLN N N 15 127.9 . . 1 . . . . 7 GLN N . 16639 1 153 . 2 2 9 9 CYS H H 1 9.08 . . 1 . . . . 8 CYS H . 16639 1 154 . 2 2 9 9 CYS N N 15 128.09 . . 1 . . . . 8 CYS N . 16639 1 155 . 2 2 10 10 ASN H H 1 9.66 . . 1 . . . . 9 ASN H . 16639 1 156 . 2 2 10 10 ASN N N 15 127.1 . . 1 . . . . 9 ASN N . 16639 1 157 . 2 2 11 11 SER H H 1 7.9 . . 1 . . . . 10 SER H . 16639 1 158 . 2 2 11 11 SER N N 15 113 . . 1 . . . . 10 SER N . 16639 1 159 . 2 2 12 12 SER H H 1 7.96 . . 1 . . . . 11 SER H . 16639 1 160 . 2 2 12 12 SER N N 15 114.54 . . 1 . . . . 11 SER N . 16639 1 161 . 2 2 13 13 THR H H 1 7.42 . . 1 . . . . 12 THR H . 16639 1 162 . 2 2 13 13 THR N N 15 117.92 . . 1 . . . . 12 THR N . 16639 1 163 . 2 2 14 14 CYS H H 1 8.62 . . 1 . . . . 13 CYS H . 16639 1 164 . 2 2 14 14 CYS N N 15 121.4 . . 1 . . . . 13 CYS N . 16639 1 165 . 2 2 15 15 ILE H H 1 8.99 . . 1 . . . . 14 ILE H . 16639 1 166 . 2 2 15 15 ILE N N 15 117.84 . . 1 . . . . 14 ILE N . 16639 1 167 . 2 2 17 17 GLN H H 1 8.34 . . 1 . . . . 16 GLN H . 16639 1 168 . 2 2 17 17 GLN N N 15 124.67 . . 1 . . . . 16 GLN N . 16639 1 169 . 2 2 18 18 LEU H H 1 8.03 . . 1 . . . . 17 LEU H . 16639 1 170 . 2 2 18 18 LEU N N 15 117.1 . . 1 . . . . 17 LEU N . 16639 1 171 . 2 2 19 19 TRP H H 1 7.71 . . 1 . . . . 18 TRP H . 16639 1 172 . 2 2 19 19 TRP N N 15 116.62 . . 1 . . . . 18 TRP N . 16639 1 173 . 2 2 20 20 ALA H H 1 8 . . 1 . . . . 19 ALA H . 16639 1 174 . 2 2 20 20 ALA N N 15 127.45 . . 1 . . . . 19 ALA N . 16639 1 175 . 2 2 21 21 CYS H H 1 8.93 . . 1 . . . . 20 CYS H . 16639 1 176 . 2 2 21 21 CYS N N 15 121.13 . . 1 . . . . 20 CYS N . 16639 1 177 . 2 2 22 22 ASP H H 1 9.8 . . 1 . . . . 21 ASP H . 16639 1 178 . 2 2 22 22 ASP N N 15 123.01 . . 1 . . . . 21 ASP N . 16639 1 179 . 2 2 23 23 ASN H H 1 9.49 . . 1 . . . . 22 ASN H . 16639 1 180 . 2 2 23 23 ASN N N 15 115.18 . . 1 . . . . 22 ASN N . 16639 1 181 . 2 2 24 24 ASP H H 1 7.29 . . 1 . . . . 23 ASP H . 16639 1 182 . 2 2 24 24 ASP N N 15 118.06 . . 1 . . . . 23 ASP N . 16639 1 183 . 2 2 26 26 ASP H H 1 10.39 . . 1 . . . . 25 ASP H . 16639 1 184 . 2 2 26 26 ASP N N 15 128.88 . . 1 . . . . 25 ASP N . 16639 1 185 . 2 2 27 27 CYS H H 1 8.59 . . 1 . . . . 26 CYS H . 16639 1 186 . 2 2 27 27 CYS N N 15 119.98 . . 1 . . . . 26 CYS N . 16639 1 187 . 2 2 29 29 ASP H H 1 7.81 . . 1 . . . . 28 ASP H . 16639 1 188 . 2 2 29 29 ASP N N 15 115.08 . . 1 . . . . 28 ASP N . 16639 1 189 . 2 2 30 30 GLY H H 1 7.88 . . 1 . . . . 29 GLY H . 16639 1 190 . 2 2 30 30 GLY N N 15 106 . . 1 . . . . 29 GLY N . 16639 1 191 . 2 2 31 31 SER H H 1 8.19 . . 1 . . . . 30 SER H . 16639 1 192 . 2 2 31 31 SER N N 15 116.01 . . 1 . . . . 30 SER N . 16639 1 193 . 2 2 32 32 ASP H H 1 8.97 . . 1 . . . . 31 ASP H . 16639 1 194 . 2 2 32 32 ASP N N 15 115.3 . . 1 . . . . 31 ASP N . 16639 1 195 . 2 2 33 33 GLU H H 1 7.54 . . 1 . . . . 32 GLU H . 16639 1 196 . 2 2 33 33 GLU N N 15 113.26 . . 1 . . . . 32 GLU N . 16639 1 197 . 2 2 34 34 TRP H H 1 7.2 . . 1 . . . . 33 TRP H . 16639 1 198 . 2 2 34 34 TRP N N 15 123.8 . . 1 . . . . 33 TRP N . 16639 1 199 . 2 2 36 36 GLN H H 1 9.13 . . 1 . . . . 35 GLN H . 16639 1 200 . 2 2 36 36 GLN N N 15 114.2 . . 1 . . . . 35 GLN N . 16639 1 201 . 2 2 37 37 ARG H H 1 7.76 . . 1 . . . . 36 ARG H . 16639 1 202 . 2 2 37 37 ARG N N 15 116.14 . . 1 . . . . 36 ARG N . 16639 1 203 . 2 2 38 38 CYS H H 1 7.67 . . 1 . . . . 37 CYS H . 16639 1 204 . 2 2 38 38 CYS N N 15 117.47 . . 1 . . . . 37 CYS N . 16639 1 205 . 2 2 39 39 ARG H H 1 8.31 . . 1 . . . . 38 ARG H . 16639 1 206 . 2 2 39 39 ARG N N 15 121.11 . . 1 . . . . 38 ARG N . 16639 1 207 . 2 2 40 40 GLY H H 1 8.05 . . 1 . . . . 39 GLY H . 16639 1 208 . 2 2 40 40 GLY N N 15 115.86 . . 1 . . . . 39 GLY N . 16639 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_R1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_R1_list_1 _Heteronucl_T1_list.Entry_ID 16639 _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 500 _Heteronucl_T1_list.T1_coherence_type NzHz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details 'sample concentration 300 uM' _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 2 '2D 1H-15N HSQC' . . . 16639 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 4 $xcrvfit . . 16639 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 3 3 CYS N N 15 3 0.23 . 1 1 CYS N 16639 1 2 . 1 1 4 4 LYS N N 15 3.7 0.44 . 1 2 LYS N 16639 1 3 . 1 1 5 5 LEU N N 15 2.6 0.11 . 1 3 VAL N 16639 1 4 . 1 1 7 7 VAL N N 15 2.61 0.18 . 1 5 VAL N 16639 1 5 . 1 1 8 8 LYS N N 15 2.62 0.08 . 1 6 LYS N 16639 1 6 . 1 1 9 9 LYS N N 15 3.37 0.25 . 1 7 LYS N 16639 1 7 . 1 1 10 10 ALA N N 15 2.58 0.08 . 1 8 ALA N 16639 1 8 . 1 1 11 11 THR N N 15 3.05 0.27 . 1 9 THR N 16639 1 9 . 1 1 12 12 VAL N N 15 2.63 0.12 . 1 10 VAL N 16639 1 10 . 1 1 13 13 VAL N N 15 2.8 0.1 . 1 11 VAL N 16639 1 11 . 1 1 14 14 TYR N N 15 2.59 0.11 . 1 12 TYR N 16639 1 12 . 1 1 15 15 GLN N N 15 3.87 0.27 . 1 13 GLN N 16639 1 13 . 1 1 16 16 GLY N N 15 2.98 0.14 . 1 14 GLY N 16639 1 14 . 1 1 17 17 GLU N N 15 2.7 0.1 . 1 15 GLU N 16639 1 15 . 1 1 18 18 ARG N N 15 2.57 0.08 . 1 16 ARG N 16639 1 16 . 1 1 19 19 VAL N N 15 2.56 0.13 . 1 17 VAL N 16639 1 17 . 1 1 20 20 LYS N N 15 2.7 0.11 . 1 18 LYS N 16639 1 18 . 1 1 21 21 ILE N N 15 2.58 0.15 . 1 19 ILE N 16639 1 19 . 1 1 22 22 GLN N N 15 2.74 0.09 . 1 20 GLN N 16639 1 20 . 1 1 23 23 GLU N N 15 2.64 0.16 . 1 21 GLU N 16639 1 21 . 1 1 24 24 LYS N N 15 2.53 0.12 . 1 22 LYS N 16639 1 22 . 1 1 25 25 PHE N N 15 2.41 0.12 . 1 23 PHE N 16639 1 23 . 1 1 26 26 LYS N N 15 3.52 0.27 . 1 24 LYS N 16639 1 24 . 1 1 28 28 GLY N N 15 3.31 0.22 . 1 26 GLY N 16639 1 25 . 1 1 29 29 MET N N 15 2.79 0.15 . 1 27 MET N 16639 1 26 . 1 1 30 30 LEU N N 15 2.43 0.13 . 1 28 LEU N 16639 1 27 . 1 1 31 31 HIS N N 15 2.8 0.21 . 1 29 HIS N 16639 1 28 . 1 1 33 33 ASP N N 15 3.13 0.16 . 1 31 ASP N 16639 1 29 . 1 1 34 34 LYS N N 15 2.6 0.12 . 1 32 LYS N 16639 1 30 . 1 1 35 35 VAL N N 15 2.8 0.06 . 1 33 VAL N 16639 1 31 . 1 1 36 36 SER N N 15 2.42 0.15 . 1 34 SER N 16639 1 32 . 1 1 37 37 PHE N N 15 2.82 0.09 . 1 35 PHE N 16639 1 33 . 1 1 38 38 PHE N N 15 3 0.16 . 1 36 PHE N 16639 1 34 . 1 1 39 39 CYS N N 15 2.98 0.14 . 1 37 CYS N 16639 1 35 . 1 1 40 40 LYS N N 15 2.86 0.12 . 1 38 LYS N 16639 1 36 . 1 1 41 41 ASN N N 15 3.01 0.11 . 1 39 ASN N 16639 1 37 . 1 1 43 43 GLU N N 15 3.3 0.25 . 1 41 GLU N 16639 1 38 . 1 1 44 44 LYS N N 15 2.95 0.14 . 1 42 LYS N 16639 1 39 . 1 1 45 45 LYS N N 15 3.54 0.38 . 1 43 LYS N 16639 1 40 . 1 1 46 46 CYS N N 15 2.84 0.12 . 1 44 CYS N 16639 1 41 . 1 1 47 47 SER N N 15 2.6 0.15 . 1 45 SER N 16639 1 42 . 1 1 48 48 TYR N N 15 2.92 0.09 . 1 46 TYR N 16639 1 43 . 1 1 49 49 THR N N 15 2.98 0.16 . 1 47 THR N 16639 1 44 . 1 1 50 50 GLU N N 15 2.56 0.12 . 1 48 GLU N 16639 1 45 . 1 1 51 51 ASP N N 15 2.37 0.06 . 1 49 ASP N 16639 1 46 . 1 1 52 52 ALA N N 15 2.45 0.14 . 1 50 ALA N 16639 1 47 . 1 1 53 53 GLN N N 15 2.63 0.12 . 1 51 GLN N 16639 1 48 . 1 1 54 54 CYS N N 15 2.6 0.11 . 1 52 CYS N 16639 1 49 . 1 1 55 55 ILE N N 15 2.64 0.13 . 1 53 ILE N 16639 1 50 . 1 1 58 58 THR N N 15 2.83 0.13 . 1 56 THR N 16639 1 51 . 1 1 59 59 ILE N N 15 2.63 0.11 . 1 57 ILE N 16639 1 52 . 1 1 60 60 GLU N N 15 2.73 0.14 . 1 58 GLU N 16639 1 53 . 1 1 61 61 VAL N N 15 2.53 0.12 . 1 59 VAL N 16639 1 54 . 1 1 63 63 LYS N N 15 3.39 0.21 . 1 61 LYS N 16639 1 55 . 1 1 64 64 CYS N N 15 3.77 0.38 . 1 62 CYS N 16639 1 56 . 1 1 65 65 PHE N N 15 2.84 0.1 . 1 63 PHE N 16639 1 57 . 1 1 66 66 LYS N N 15 2.8 0.06 . 1 64 LYS N 16639 1 58 . 1 1 67 67 GLU N N 15 4.09 0.42 . 1 65 GLU N 16639 1 59 . 1 1 79 79 SER N N 15 3.86 0.34 . 1 77 SER N 16639 1 60 . 1 1 80 80 ASP N N 15 3.7 0.41 . 1 78 ASP N 16639 1 61 . 1 1 81 81 VAL N N 15 2.9 0.06 . 1 79 VAL N 16639 1 62 . 1 1 82 82 LYS N N 15 3.21 0.24 . 1 80 LYS N 16639 1 63 . 1 1 84 84 CYS N N 15 2.71 0.08 . 1 82 CYS N 16639 1 64 . 1 1 85 85 ALA N N 15 2.96 0.15 . 1 83 ALA N 16639 1 65 . 2 2 6 6 SER N N 15 3.25 0.28 . 2 5 SER N 16639 1 66 . 2 2 7 7 PHE N N 15 2.78 0.16 . 2 6 PHE N 16639 1 67 . 2 2 8 8 GLN N N 15 3.07 0.22 . 2 7 GLN N 16639 1 68 . 2 2 9 9 CYS N N 15 3.12 0.21 . 2 8 CYS N 16639 1 69 . 2 2 10 10 ASN N N 15 3.49 0.31 . 2 9 ASN N 16639 1 70 . 2 2 11 11 SER N N 15 4.88 0.53 . 2 10 SER N 16639 1 71 . 2 2 12 12 SER N N 15 4.42 0.39 . 2 11 SER N 16639 1 72 . 2 2 13 13 THR N N 15 3.6 0.31 . 2 12 THR N 16639 1 73 . 2 2 14 14 CYS N N 15 3.16 0.24 . 2 13 CYS N 16639 1 74 . 2 2 15 15 ILE N N 15 2.84 0.16 . 2 14 ILE N 16639 1 75 . 2 2 17 17 GLN N N 15 3.04 0.2 . 2 16 GLN N 16639 1 76 . 2 2 18 18 LEU N N 15 3.34 0.26 . 2 17 LEU N 16639 1 77 . 2 2 19 19 TRP N N 15 3.07 0.2 . 2 18 TRP N 16639 1 78 . 2 2 20 20 ALA N N 15 2.94 0.17 . 2 19 ALA N 16639 1 79 . 2 2 21 21 CYS N N 15 2.94 0.17 . 2 20 CYS N 16639 1 80 . 2 2 22 22 ASP N N 15 2.98 0.16 . 2 21 ASP N 16639 1 81 . 2 2 23 23 ASN N N 15 2.79 0.13 . 2 22 ASN N 16639 1 82 . 2 2 24 24 ASP N N 15 2.67 0.17 . 2 23 ASP N 16639 1 83 . 2 2 26 26 ASP N N 15 2.86 0.18 . 2 25 ASP N 16639 1 84 . 2 2 27 27 CYS N N 15 3 0.21 . 2 26 CYS N 16639 1 85 . 2 2 29 29 ASP N N 15 4.78 0.51 . 2 28 ASP N 16639 1 86 . 2 2 30 30 GLY N N 15 3.19 0.2 . 2 29 GLY N 16639 1 87 . 2 2 31 31 SER N N 15 3.56 0.27 . 2 30 SER N 16639 1 88 . 2 2 32 32 ASP N N 15 3.13 0.18 . 2 31 ASP N 16639 1 89 . 2 2 33 33 GLU N N 15 3 0.2 . 2 32 GLU N 16639 1 90 . 2 2 34 34 TRP N N 15 2.91 0.19 . 2 33 TRP N 16639 1 91 . 2 2 36 36 GLN N N 15 4.72 0.52 . 2 35 GLN N 16639 1 92 . 2 2 37 37 ARG N N 15 3.3 0.25 . 2 36 ARG N 16639 1 93 . 2 2 38 38 CYS N N 15 2.77 0.21 . 2 37 CYS N 16639 1 94 . 2 2 39 39 ARG N N 15 2.93 0.34 . 2 38 ARG N 16639 1 95 . 2 2 40 40 GLY N N 15 1.54 0.19 . 2 39 GLY N 16639 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_R2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_R2_list_1 _Heteronucl_T2_list.Entry_ID 16639 _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 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type NzHz _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 2 '2D 1H-15N HSQC' . . . 16639 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 4 $xcrvfit . . 16639 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 3 3 CYS N N 15 13.18 0.92 . . . 1 1 CYS N 16639 1 2 . 1 1 4 4 LYS N N 15 8.53 0.34 . . . 1 2 LYS N 16639 1 3 . 1 1 5 5 LEU N N 15 11.27 0.37 . . . 1 3 VAL N 16639 1 4 . 1 1 7 7 VAL N N 15 11.98 0.53 . . . 1 5 VAL N 16639 1 5 . 1 1 8 8 LYS N N 15 7.79 0.12 . . . 1 6 LYS N 16639 1 6 . 1 1 9 9 LYS N N 15 11.82 0.72 . . . 1 7 LYS N 16639 1 7 . 1 1 10 10 ALA N N 15 8.1 0.25 . . . 1 8 ALA N 16639 1 8 . 1 1 11 11 THR N N 15 12.3 0.49 . . . 1 9 THR N 16639 1 9 . 1 1 12 12 VAL N N 15 8.87 0.37 . . . 1 10 VAL N 16639 1 10 . 1 1 13 13 VAL N N 15 8.94 0.31 . . . 1 11 VAL N 16639 1 11 . 1 1 14 14 TYR N N 15 8.44 0.46 . . . 1 12 TYR N 16639 1 12 . 1 1 15 15 GLN N N 15 9.76 0.67 . . . 1 13 GLN N 16639 1 13 . 1 1 16 16 GLY N N 15 10.29 0.47 . . . 1 14 GLY N 16639 1 14 . 1 1 17 17 GLU N N 15 8.53 0.18 . . . 1 15 GLU N 16639 1 15 . 1 1 18 18 ARG N N 15 7.53 0.16 . . . 1 16 ARG N 16639 1 16 . 1 1 19 19 VAL N N 15 8.45 0.37 . . . 1 17 VAL N 16639 1 17 . 1 1 20 20 LYS N N 15 7.86 0.29 . . . 1 18 LYS N 16639 1 18 . 1 1 21 21 ILE N N 15 14.08 1.01 . . . 1 19 ILE N 16639 1 19 . 1 1 22 22 GLN N N 15 12.28 0.75 . . . 1 20 GLN N 16639 1 20 . 1 1 23 23 GLU N N 15 9.77 0.34 . . . 1 21 GLU N 16639 1 21 . 1 1 24 24 LYS N N 15 9.26 0.27 . . . 1 22 LYS N 16639 1 22 . 1 1 25 25 PHE N N 15 14.24 0.72 . . . 1 23 PHE N 16639 1 23 . 1 1 26 26 LYS N N 15 11.65 0.66 . . . 1 24 LYS N 16639 1 24 . 1 1 28 28 GLY N N 15 9.43 0.55 . . . 1 26 GLY N 16639 1 25 . 1 1 29 29 MET N N 15 7.66 0.41 . . . 1 27 MET N 16639 1 26 . 1 1 30 30 LEU N N 15 8.04 0.57 . . . 1 28 LEU N 16639 1 27 . 1 1 31 31 HIS N N 15 14.39 0.67 . . . 1 29 HIS N 16639 1 28 . 1 1 33 33 ASP N N 15 20.41 0.6 . . . 1 31 ASP N 16639 1 29 . 1 1 34 34 LYS N N 15 10.21 0.37 . . . 1 32 LYS N 16639 1 30 . 1 1 35 35 VAL N N 15 9.62 0.29 . . . 1 33 VAL N 16639 1 31 . 1 1 36 36 SER N N 15 11.03 0.64 . . . 1 34 SER N 16639 1 32 . 1 1 37 37 PHE N N 15 7.48 0.34 . . . 1 35 PHE N 16639 1 33 . 1 1 38 38 PHE N N 15 9.27 0.5 . . . 1 36 PHE N 16639 1 34 . 1 1 39 39 CYS N N 15 7.89 0.37 . . . 1 37 CYS N 16639 1 35 . 1 1 40 40 LYS N N 15 8.33 0.3 . . . 1 38 LYS N 16639 1 36 . 1 1 41 41 ASN N N 15 11.17 0.67 . . . 1 39 ASN N 16639 1 37 . 1 1 43 43 GLU N N 15 9.75 0.41 . . . 1 41 GLU N 16639 1 38 . 1 1 44 44 LYS N N 15 8.94 0.09 . . . 1 42 LYS N 16639 1 39 . 1 1 45 45 LYS N N 15 8.98 0.49 . . . 1 43 LYS N 16639 1 40 . 1 1 46 46 CYS N N 15 8.83 0.4 . . . 1 44 CYS N 16639 1 41 . 1 1 47 47 SER N N 15 8.08 0.31 . . . 1 45 SER N 16639 1 42 . 1 1 48 48 TYR N N 15 8.88 0.22 . . . 1 46 TYR N 16639 1 43 . 1 1 49 49 THR N N 15 8.6 0.67 . . . 1 47 THR N 16639 1 44 . 1 1 50 50 GLU N N 15 9.43 0.46 . . . 1 48 GLU N 16639 1 45 . 1 1 51 51 ASP N N 15 8.06 0.29 . . . 1 49 ASP N 16639 1 46 . 1 1 52 52 ALA N N 15 9.6 0.59 . . . 1 50 ALA N 16639 1 47 . 1 1 53 53 GLN N N 15 8.3 0.26 . . . 1 51 GLN N 16639 1 48 . 1 1 54 54 CYS N N 15 11.56 0.34 . . . 1 52 CYS N 16639 1 49 . 1 1 55 55 ILE N N 15 10.51 0.2 . . . 1 53 ILE N 16639 1 50 . 1 1 58 58 THR N N 15 8.69 0.2 . . . 1 56 THR N 16639 1 51 . 1 1 59 59 ILE N N 15 8.37 0.18 . . . 1 57 ILE N 16639 1 52 . 1 1 60 60 GLU N N 15 7.42 0.24 . . . 1 58 GLU N 16639 1 53 . 1 1 61 61 VAL N N 15 8.11 0.17 . . . 1 59 VAL N 16639 1 54 . 1 1 63 63 LYS N N 15 9.39 0.36 . . . 1 61 LYS N 16639 1 55 . 1 1 64 64 CYS N N 15 10.47 0.88 . . . 1 62 CYS N 16639 1 56 . 1 1 65 65 PHE N N 15 9.88 0.24 . . . 1 63 PHE N 16639 1 57 . 1 1 66 66 LYS N N 15 12.34 0.65 . . . 1 64 LYS N 16639 1 58 . 1 1 67 67 GLU N N 15 13.79 0.82 . . . 1 65 GLU N 16639 1 59 . 1 1 79 79 SER N N 15 10.6 1.07 . . . 1 77 SER N 16639 1 60 . 1 1 80 80 ASP N N 15 9.19 0.7 . . . 1 78 ASP N 16639 1 61 . 1 1 81 81 VAL N N 15 9.3 0.27 . . . 1 79 VAL N 16639 1 62 . 1 1 82 82 LYS N N 15 10.03 0.41 . . . 1 80 LYS N 16639 1 63 . 1 1 84 84 CYS N N 15 8.97 0.27 . . . 1 82 CYS N 16639 1 64 . 1 1 85 85 ALA N N 15 6.77 0.15 . . . 1 83 ALA N 16639 1 65 . 2 2 6 6 SER N N 15 5.08 0.24 . . . 2 5 SER N 16639 1 66 . 2 2 7 7 PHE N N 15 5 0.14 . . . 2 6 PHE N 16639 1 67 . 2 2 8 8 GLN N N 15 5.28 0.19 . . . 2 7 GLN N 16639 1 68 . 2 2 9 9 CYS N N 15 5.86 0.12 . . . 2 8 CYS N 16639 1 69 . 2 2 10 10 ASN N N 15 10.36 0.42 . . . 2 9 ASN N 16639 1 70 . 2 2 11 11 SER N N 15 6.13 0.42 . . . 2 10 SER N 16639 1 71 . 2 2 12 12 SER N N 15 5.51 0.32 . . . 2 11 SER N 16639 1 72 . 2 2 13 13 THR N N 15 5.1 0.21 . . . 2 12 THR N 16639 1 73 . 2 2 14 14 CYS N N 15 5.79 0.2 . . . 2 13 CYS N 16639 1 74 . 2 2 15 15 ILE N N 15 5.3 0.13 . . . 2 14 ILE N 16639 1 75 . 2 2 17 17 GLN N N 15 4.86 0.21 . . . 2 16 GLN N 16639 1 76 . 2 2 18 18 LEU N N 15 5.08 0.22 . . . 2 17 LEU N 16639 1 77 . 2 2 19 19 TRP N N 15 4.74 0.14 . . . 2 18 TRP N 16639 1 78 . 2 2 20 20 ALA N N 15 4.76 0.11 . . . 2 19 ALA N 16639 1 79 . 2 2 21 21 CYS N N 15 5.2 0.14 . . . 2 20 CYS N 16639 1 80 . 2 2 22 22 ASP N N 15 4.61 0.13 . . . 2 21 ASP N 16639 1 81 . 2 2 23 23 ASN N N 15 4.43 0.16 . . . 2 22 ASN N 16639 1 82 . 2 2 24 24 ASP N N 15 4.74 0.21 . . . 2 23 ASP N 16639 1 83 . 2 2 26 26 ASP N N 15 5.91 0.2 . . . 2 25 ASP N 16639 1 84 . 2 2 27 27 CYS N N 15 4.58 0.15 . . . 2 26 CYS N 16639 1 85 . 2 2 29 29 ASP N N 15 6.72 0.43 . . . 2 28 ASP N 16639 1 86 . 2 2 30 30 GLY N N 15 5.16 0.22 . . . 2 29 GLY N 16639 1 87 . 2 2 31 31 SER N N 15 4.85 0.24 . . . 2 30 SER N 16639 1 88 . 2 2 32 32 ASP N N 15 6.28 0.23 . . . 2 31 ASP N 16639 1 89 . 2 2 33 33 GLU N N 15 5.46 0.17 . . . 2 32 GLU N 16639 1 90 . 2 2 34 34 TRP N N 15 5.08 0.16 . . . 2 33 TRP N 16639 1 91 . 2 2 36 36 GLN N N 15 11.16 0.51 . . . 2 35 GLN N 16639 1 92 . 2 2 37 37 ARG N N 15 4.89 0.18 . . . 2 36 ARG N 16639 1 93 . 2 2 38 38 CYS N N 15 3.91 0.15 . . . 2 37 CYS N 16639 1 94 . 2 2 39 39 ARG N N 15 4.04 0.2 . . . 2 38 ARG N 16639 1 95 . 2 2 40 40 GLY N N 15 2.39 0.16 . . . 2 39 GLY N 16639 1 stop_ save_