data_25390 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25390 _Entry.Title ; Backbone 1HN,15N assignments, 15N relaxation data and 3JHNHA coupling constants for the C10A/C13A variant of Hydrogenobacter thermophilus cytochrome c552 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-11 _Entry.Accession_date 2014-12-11 _Entry.Last_release_date 2015-08-13 _Entry.Original_release_date 2015-08-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Backbone 1HN,15N assignments, 15N relaxation data and 3JHNHA coupling constants for the C10A/C13A variant of Hydrogenobacter thermophilus cytochrome c552 ; _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 Kaeko Tozawa . . . . 25390 2 Stuart Ferguson . . . . 25390 3 Christina Redfield . . . . 25390 4 Lorna Smith . . . . 25390 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25390 coupling_constants 1 25390 heteronucl_NOEs 1 25390 heteronucl_T1_relaxation 1 25390 heteronucl_T2_relaxation 1 25390 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 75 25390 '1H chemical shifts' 75 25390 'T1 relaxation values' 68 25390 'T2 relaxation values' 68 25390 'coupling constants' 63 25390 'heteronuclear NOE values' 68 25390 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-08-13 . original BMRB . 25390 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25389 holo-wt-cytc 25390 BMRB 6033 ; Assignments for 1H and 15N have been deposited. The chemical shift file being uploaded now has revised 1HN and 15N assignments for residues 3, 4, 36, 51 and 59. ; 25390 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25390 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25953310 _Citation.Full_citation . _Citation.Title ; Comparison of the backbone dynamics of wild-type Hydrogenobacter thermophilus cytochrome c(552) and its b-type variant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 62 _Citation.Journal_issue 2 _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 221 _Citation.Page_last 231 _Citation.Year 2015 _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 Kaeko Tozawa . . . . 25390 1 2 Stuart Ferguson . . . . 25390 1 3 Christina Redfield . . . . 25390 1 4 Lorna Smith . . . . 25390 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '15N relaxation' 25390 1 'c-type cytochrome' 25390 1 heme 25390 1 'protein dynamics' 25390 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25390 _Assembly.ID 1 _Assembly.Name holo-axxa_cytc _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 axxa_cytc 1 $axxa_cytc A . yes native no no . . . 25390 1 2 heme 2 $entity_HEM B . no native no no . . . 25390 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_axxa_cytc _Entity.Sf_category entity _Entity.Sf_framecode axxa_cytc _Entity.Entry_ID 25390 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name axxa_cytc _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 ; NEQLAKQKGAMAAHDLKAKK VGPAYADVAKKYAGRKDAVD YLAGKIKKGGSGVWGSVPMP PQNVTDAEAKQLAQWILSIK ; _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 80 _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 . 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 ASN . 25390 1 2 2 GLU . 25390 1 3 3 GLN . 25390 1 4 4 LEU . 25390 1 5 5 ALA . 25390 1 6 6 LYS . 25390 1 7 7 GLN . 25390 1 8 8 LYS . 25390 1 9 9 GLY . 25390 1 10 10 ALA . 25390 1 11 11 MET . 25390 1 12 12 ALA . 25390 1 13 13 ALA . 25390 1 14 14 HIS . 25390 1 15 15 ASP . 25390 1 16 16 LEU . 25390 1 17 17 LYS . 25390 1 18 18 ALA . 25390 1 19 19 LYS . 25390 1 20 20 LYS . 25390 1 21 21 VAL . 25390 1 22 22 GLY . 25390 1 23 23 PRO . 25390 1 24 24 ALA . 25390 1 25 25 TYR . 25390 1 26 26 ALA . 25390 1 27 27 ASP . 25390 1 28 28 VAL . 25390 1 29 29 ALA . 25390 1 30 30 LYS . 25390 1 31 31 LYS . 25390 1 32 32 TYR . 25390 1 33 33 ALA . 25390 1 34 34 GLY . 25390 1 35 35 ARG . 25390 1 36 36 LYS . 25390 1 37 37 ASP . 25390 1 38 38 ALA . 25390 1 39 39 VAL . 25390 1 40 40 ASP . 25390 1 41 41 TYR . 25390 1 42 42 LEU . 25390 1 43 43 ALA . 25390 1 44 44 GLY . 25390 1 45 45 LYS . 25390 1 46 46 ILE . 25390 1 47 47 LYS . 25390 1 48 48 LYS . 25390 1 49 49 GLY . 25390 1 50 50 GLY . 25390 1 51 51 SER . 25390 1 52 52 GLY . 25390 1 53 53 VAL . 25390 1 54 54 TRP . 25390 1 55 55 GLY . 25390 1 56 56 SER . 25390 1 57 57 VAL . 25390 1 58 58 PRO . 25390 1 59 59 MET . 25390 1 60 60 PRO . 25390 1 61 61 PRO . 25390 1 62 62 GLN . 25390 1 63 63 ASN . 25390 1 64 64 VAL . 25390 1 65 65 THR . 25390 1 66 66 ASP . 25390 1 67 67 ALA . 25390 1 68 68 GLU . 25390 1 69 69 ALA . 25390 1 70 70 LYS . 25390 1 71 71 GLN . 25390 1 72 72 LEU . 25390 1 73 73 ALA . 25390 1 74 74 GLN . 25390 1 75 75 TRP . 25390 1 76 76 ILE . 25390 1 77 77 LEU . 25390 1 78 78 SER . 25390 1 79 79 ILE . 25390 1 80 80 LYS . 25390 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 . ASN 1 1 25390 1 . GLU 2 2 25390 1 . GLN 3 3 25390 1 . LEU 4 4 25390 1 . ALA 5 5 25390 1 . LYS 6 6 25390 1 . GLN 7 7 25390 1 . LYS 8 8 25390 1 . GLY 9 9 25390 1 . ALA 10 10 25390 1 . MET 11 11 25390 1 . ALA 12 12 25390 1 . ALA 13 13 25390 1 . HIS 14 14 25390 1 . ASP 15 15 25390 1 . LEU 16 16 25390 1 . LYS 17 17 25390 1 . ALA 18 18 25390 1 . LYS 19 19 25390 1 . LYS 20 20 25390 1 . VAL 21 21 25390 1 . GLY 22 22 25390 1 . PRO 23 23 25390 1 . ALA 24 24 25390 1 . TYR 25 25 25390 1 . ALA 26 26 25390 1 . ASP 27 27 25390 1 . VAL 28 28 25390 1 . ALA 29 29 25390 1 . LYS 30 30 25390 1 . LYS 31 31 25390 1 . TYR 32 32 25390 1 . ALA 33 33 25390 1 . GLY 34 34 25390 1 . ARG 35 35 25390 1 . LYS 36 36 25390 1 . ASP 37 37 25390 1 . ALA 38 38 25390 1 . VAL 39 39 25390 1 . ASP 40 40 25390 1 . TYR 41 41 25390 1 . LEU 42 42 25390 1 . ALA 43 43 25390 1 . GLY 44 44 25390 1 . LYS 45 45 25390 1 . ILE 46 46 25390 1 . LYS 47 47 25390 1 . LYS 48 48 25390 1 . GLY 49 49 25390 1 . GLY 50 50 25390 1 . SER 51 51 25390 1 . GLY 52 52 25390 1 . VAL 53 53 25390 1 . TRP 54 54 25390 1 . GLY 55 55 25390 1 . SER 56 56 25390 1 . VAL 57 57 25390 1 . PRO 58 58 25390 1 . MET 59 59 25390 1 . PRO 60 60 25390 1 . PRO 61 61 25390 1 . GLN 62 62 25390 1 . ASN 63 63 25390 1 . VAL 64 64 25390 1 . THR 65 65 25390 1 . ASP 66 66 25390 1 . ALA 67 67 25390 1 . GLU 68 68 25390 1 . ALA 69 69 25390 1 . LYS 70 70 25390 1 . GLN 71 71 25390 1 . LEU 72 72 25390 1 . ALA 73 73 25390 1 . GLN 74 74 25390 1 . TRP 75 75 25390 1 . ILE 76 76 25390 1 . LEU 77 77 25390 1 . SER 78 78 25390 1 . ILE 79 79 25390 1 . LYS 80 80 25390 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 25390 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25390 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25390 2 HEM 'Three letter code' 25390 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 1 HEM $chem_comp_HEM 25390 2 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 25390 _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 $axxa_cytc . 940 organism . 'Hydrogenobacter thermophilus' aquificales . . Bacteria . Hydrogenobacter thermophilus . . . . . . . . . . . . . 25390 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 25390 _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 $axxa_cytc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'not known' . . . 25390 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 25390 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25390 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 25390 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 25390 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 25390 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 25390 HEM ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.02 25390 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 25390 HEM 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 "3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 11.02 25390 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 25390 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 25390 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 25390 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 25390 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 25390 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 25390 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 25390 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 25390 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 25390 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 25390 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 25390 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 25390 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 25390 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 25390 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 25390 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 25390 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 25390 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 25390 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 25390 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 25390 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 25390 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 25390 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 25390 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 25390 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 25390 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 25390 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 25390 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 25390 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 25390 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 25390 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 25390 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 25390 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 25390 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 25390 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 25390 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 25390 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 25390 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 25390 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 25390 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 25390 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 25390 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 25390 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 25390 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 25390 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 25390 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 25390 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 25390 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 25390 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 25390 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 25390 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 25390 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 25390 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 25390 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 25390 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 25390 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 25390 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 25390 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 25390 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 25390 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 25390 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 25390 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 25390 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 25390 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 25390 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 25390 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 25390 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 25390 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 25390 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 25390 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 25390 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 25390 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 25390 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 25390 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 25390 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 25390 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 25390 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 25390 HEM 2 . DOUB CHA C4D yes N 2 . 25390 HEM 3 . SING CHA HHA no N 3 . 25390 HEM 4 . SING CHB C4A yes N 4 . 25390 HEM 5 . DOUB CHB C1B yes N 5 . 25390 HEM 6 . SING CHB HHB no N 6 . 25390 HEM 7 . SING CHC C4B yes N 7 . 25390 HEM 8 . DOUB CHC C1C yes N 8 . 25390 HEM 9 . SING CHC HHC no N 9 . 25390 HEM 10 . DOUB CHD C4C yes N 10 . 25390 HEM 11 . SING CHD C1D yes N 11 . 25390 HEM 12 . SING CHD HHD no N 12 . 25390 HEM 13 . DOUB C1A C2A yes N 13 . 25390 HEM 14 . SING C1A NA yes N 14 . 25390 HEM 15 . SING C2A C3A yes N 15 . 25390 HEM 16 . SING C2A CAA no N 16 . 25390 HEM 17 . DOUB C3A C4A yes N 17 . 25390 HEM 18 . SING C3A CMA no N 18 . 25390 HEM 19 . SING C4A NA yes N 19 . 25390 HEM 20 . SING CMA HMA no N 20 . 25390 HEM 21 . SING CMA HMAA no N 21 . 25390 HEM 22 . SING CMA HMAB no N 22 . 25390 HEM 23 . SING CAA CBA no N 23 . 25390 HEM 24 . SING CAA HAA no N 24 . 25390 HEM 25 . SING CAA HAAA no N 25 . 25390 HEM 26 . SING CBA CGA no N 26 . 25390 HEM 27 . SING CBA HBA no N 27 . 25390 HEM 28 . SING CBA HBAA no N 28 . 25390 HEM 29 . DOUB CGA O1A no N 29 . 25390 HEM 30 . SING CGA O2A no N 30 . 25390 HEM 31 . SING C1B C2B no N 31 . 25390 HEM 32 . SING C1B NB yes N 32 . 25390 HEM 33 . DOUB C2B C3B yes N 33 . 25390 HEM 34 . SING C2B CMB yes N 34 . 25390 HEM 35 . SING C3B C4B no N 35 . 25390 HEM 36 . SING C3B CAB yes N 36 . 25390 HEM 37 . DOUB C4B NB no N 37 . 25390 HEM 38 . SING CMB HMB yes N 38 . 25390 HEM 39 . SING CMB HMBA no N 39 . 25390 HEM 40 . SING CMB HMBB no N 40 . 25390 HEM 41 . DOUB CAB CBB no N 41 . 25390 HEM 42 . SING CAB HAB no N 42 . 25390 HEM 43 . SING CBB HBB no N 43 . 25390 HEM 44 . SING CBB HBBA no N 44 . 25390 HEM 45 . SING C1C C2C no N 45 . 25390 HEM 46 . SING C1C NC yes N 46 . 25390 HEM 47 . DOUB C2C C3C yes N 47 . 25390 HEM 48 . SING C2C CMC yes N 48 . 25390 HEM 49 . SING C3C C4C no N 49 . 25390 HEM 50 . SING C3C CAC yes N 50 . 25390 HEM 51 . SING C4C NC no N 51 . 25390 HEM 52 . SING CMC HMC yes N 52 . 25390 HEM 53 . SING CMC HMCA no N 53 . 25390 HEM 54 . SING CMC HMCB no N 54 . 25390 HEM 55 . DOUB CAC CBC no N 55 . 25390 HEM 56 . SING CAC HAC no N 56 . 25390 HEM 57 . SING CBC HBC no N 57 . 25390 HEM 58 . SING CBC HBCA no N 58 . 25390 HEM 59 . SING C1D C2D no N 59 . 25390 HEM 60 . DOUB C1D ND yes N 60 . 25390 HEM 61 . DOUB C2D C3D yes N 61 . 25390 HEM 62 . SING C2D CMD yes N 62 . 25390 HEM 63 . SING C3D C4D no N 63 . 25390 HEM 64 . SING C3D CAD yes N 64 . 25390 HEM 65 . SING C4D ND no N 65 . 25390 HEM 66 . SING CMD HMD yes N 66 . 25390 HEM 67 . SING CMD HMDA no N 67 . 25390 HEM 68 . SING CMD HMDB no N 68 . 25390 HEM 69 . SING CAD CBD no N 69 . 25390 HEM 70 . SING CAD HAD no N 70 . 25390 HEM 71 . SING CAD HADA no N 71 . 25390 HEM 72 . SING CBD CGD no N 72 . 25390 HEM 73 . SING CBD HBD no N 73 . 25390 HEM 74 . SING CBD HBDA no N 74 . 25390 HEM 75 . DOUB CGD O1D no N 75 . 25390 HEM 76 . SING CGD O2D no N 76 . 25390 HEM 77 . SING O2A H2A no N 77 . 25390 HEM 78 . SING O2D H2D no N 78 . 25390 HEM 79 . SING FE NA no N 79 . 25390 HEM 80 . SING FE NB no N 80 . 25390 HEM 81 . SING FE NC no N 81 . 25390 HEM 82 . SING FE ND no N 82 . 25390 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25390 _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 axxa_cytc '[U-98% 15N]' . . 1 $axxa_cytc . . . 0.4 1 mM . . . . 25390 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25390 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25390 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25390 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 25390 _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' 0.08 . M 25390 1 pH 7.1 . pH 25390 1 pressure 1 . atm 25390 1 temperature 298 . K 25390 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25390 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25390 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25390 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 25390 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25390 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25390 2 'data analysis' 25390 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25390 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Home-built _NMR_spectrometer.Model OMEGA _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 25390 _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 Home-built OMEGA . 600 . . . 25390 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 25390 _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 . . . . . . . . . . . . . . . . 25390 1 2 '15N T1 experiments' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25390 1 3 '15N T2 experiments' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25390 1 4 '15N heteronuclear NOE experiment' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25390 1 5 '2D 1H-15N HMQCJ' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25390 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 25390 _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 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 25390 1 N 15 water protons . . . . ppm 118.4 internal indirect 0.101329118 . . . . . 25390 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 25390 _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' . . . 25390 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CCPN_Analysis . . 25390 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 2 2 GLU H H 1 7.76 0.01 . 1 . . . . 2 GLU H . 25390 1 2 . 1 1 2 2 GLU N N 15 119.48 0.10 . 1 . . . . 2 GLU N . 25390 1 3 . 1 1 3 3 GLN H H 1 7.80 0.01 . 1 . . . . 3 GLN H . 25390 1 4 . 1 1 3 3 GLN N N 15 119.13 0.10 . 1 . . . . 3 GLN N . 25390 1 5 . 1 1 4 4 LEU H H 1 7.81 0.01 . 1 . . . . 4 LEU H . 25390 1 6 . 1 1 4 4 LEU N N 15 123.51 0.10 . 1 . . . . 4 LEU N . 25390 1 7 . 1 1 5 5 ALA H H 1 7.91 0.01 . 1 . . . . 5 ALA H . 25390 1 8 . 1 1 5 5 ALA N N 15 120.99 0.10 . 1 . . . . 5 ALA N . 25390 1 9 . 1 1 6 6 LYS H H 1 8.21 0.01 . 1 . . . . 6 LYS H . 25390 1 10 . 1 1 6 6 LYS N N 15 118.24 0.10 . 1 . . . . 6 LYS N . 25390 1 11 . 1 1 7 7 GLN H H 1 8.44 0.01 . 1 . . . . 7 GLN H . 25390 1 12 . 1 1 7 7 GLN N N 15 122.02 0.10 . 1 . . . . 7 GLN N . 25390 1 13 . 1 1 8 8 LYS H H 1 8.20 0.01 . 1 . . . . 8 LYS H . 25390 1 14 . 1 1 8 8 LYS N N 15 115.23 0.10 . 1 . . . . 8 LYS N . 25390 1 15 . 1 1 9 9 GLY H H 1 7.83 0.01 . 1 . . . . 9 GLY H . 25390 1 16 . 1 1 9 9 GLY N N 15 107.24 0.10 . 1 . . . . 9 GLY N . 25390 1 17 . 1 1 10 10 ALA H H 1 8.51 0.01 . 1 . . . . 10 ALA H . 25390 1 18 . 1 1 10 10 ALA N N 15 123.46 0.10 . 1 . . . . 10 ALA N . 25390 1 19 . 1 1 11 11 MET H H 1 7.80 0.01 . 1 . . . . 11 MET H . 25390 1 20 . 1 1 11 11 MET N N 15 111.36 0.10 . 1 . . . . 11 MET N . 25390 1 21 . 1 1 12 12 ALA H H 1 7.19 0.01 . 1 . . . . 12 ALA H . 25390 1 22 . 1 1 12 12 ALA N N 15 120.91 0.10 . 1 . . . . 12 ALA N . 25390 1 23 . 1 1 13 13 ALA H H 1 6.74 0.01 . 1 . . . . 13 ALA H . 25390 1 24 . 1 1 13 13 ALA N N 15 118.08 0.10 . 1 . . . . 13 ALA N . 25390 1 25 . 1 1 14 14 HIS H H 1 7.10 0.01 . 1 . . . . 14 HIS H . 25390 1 26 . 1 1 14 14 HIS N N 15 119.27 0.10 . 1 . . . . 14 HIS N . 25390 1 27 . 1 1 15 15 ASP H H 1 7.42 0.01 . 1 . . . . 15 ASP H . 25390 1 28 . 1 1 15 15 ASP N N 15 118.87 0.10 . 1 . . . . 15 ASP N . 25390 1 29 . 1 1 16 16 LEU H H 1 8.25 0.01 . 1 . . . . 16 LEU H . 25390 1 30 . 1 1 16 16 LEU N N 15 120.49 0.10 . 1 . . . . 16 LEU N . 25390 1 31 . 1 1 17 17 LYS H H 1 7.95 0.01 . 1 . . . . 17 LYS H . 25390 1 32 . 1 1 17 17 LYS N N 15 113.79 0.10 . 1 . . . . 17 LYS N . 25390 1 33 . 1 1 18 18 ALA H H 1 8.09 0.01 . 1 . . . . 18 ALA H . 25390 1 34 . 1 1 18 18 ALA N N 15 124.67 0.10 . 1 . . . . 18 ALA N . 25390 1 35 . 1 1 19 19 LYS H H 1 8.29 0.01 . 1 . . . . 19 LYS H . 25390 1 36 . 1 1 19 19 LYS N N 15 122.73 0.10 . 1 . . . . 19 LYS N . 25390 1 37 . 1 1 20 20 LYS H H 1 7.37 0.01 . 1 . . . . 20 LYS H . 25390 1 38 . 1 1 20 20 LYS N N 15 131.07 0.10 . 1 . . . . 20 LYS N . 25390 1 39 . 1 1 21 21 VAL H H 1 7.14 0.01 . 1 . . . . 21 VAL H . 25390 1 40 . 1 1 21 21 VAL N N 15 123.47 0.10 . 1 . . . . 21 VAL N . 25390 1 41 . 1 1 22 22 GLY H H 1 6.16 0.01 . 1 . . . . 22 GLY H . 25390 1 42 . 1 1 22 22 GLY N N 15 104.55 0.10 . 1 . . . . 22 GLY N . 25390 1 43 . 1 1 24 24 ALA H H 1 8.31 0.01 . 1 . . . . 24 ALA H . 25390 1 44 . 1 1 24 24 ALA N N 15 123.32 0.10 . 1 . . . . 24 ALA N . 25390 1 45 . 1 1 25 25 TYR H H 1 7.90 0.01 . 1 . . . . 25 TYR H . 25390 1 46 . 1 1 25 25 TYR N N 15 123.08 0.10 . 1 . . . . 25 TYR N . 25390 1 47 . 1 1 26 26 ALA H H 1 8.81 0.01 . 1 . . . . 26 ALA H . 25390 1 48 . 1 1 26 26 ALA N N 15 120.34 0.10 . 1 . . . . 26 ALA N . 25390 1 49 . 1 1 27 27 ASP H H 1 6.76 0.01 . 1 . . . . 27 ASP H . 25390 1 50 . 1 1 27 27 ASP N N 15 117.88 0.10 . 1 . . . . 27 ASP N . 25390 1 51 . 1 1 28 28 VAL H H 1 7.64 0.01 . 1 . . . . 28 VAL H . 25390 1 52 . 1 1 28 28 VAL N N 15 125.08 0.10 . 1 . . . . 28 VAL N . 25390 1 53 . 1 1 29 29 ALA H H 1 8.51 0.01 . 1 . . . . 29 ALA H . 25390 1 54 . 1 1 29 29 ALA N N 15 121.80 0.10 . 1 . . . . 29 ALA N . 25390 1 55 . 1 1 30 30 LYS H H 1 7.35 0.01 . 1 . . . . 30 LYS H . 25390 1 56 . 1 1 30 30 LYS N N 15 115.84 0.10 . 1 . . . . 30 LYS N . 25390 1 57 . 1 1 31 31 LYS H H 1 7.91 0.01 . 1 . . . . 31 LYS H . 25390 1 58 . 1 1 31 31 LYS N N 15 121.28 0.10 . 1 . . . . 31 LYS N . 25390 1 59 . 1 1 32 32 TYR H H 1 7.42 0.01 . 1 . . . . 32 TYR H . 25390 1 60 . 1 1 32 32 TYR N N 15 113.57 0.10 . 1 . . . . 32 TYR N . 25390 1 61 . 1 1 33 33 ALA H H 1 7.38 0.01 . 1 . . . . 33 ALA H . 25390 1 62 . 1 1 33 33 ALA N N 15 124.34 0.10 . 1 . . . . 33 ALA N . 25390 1 63 . 1 1 34 34 GLY H H 1 8.77 0.01 . 1 . . . . 34 GLY H . 25390 1 64 . 1 1 34 34 GLY N N 15 109.43 0.10 . 1 . . . . 34 GLY N . 25390 1 65 . 1 1 35 35 ARG H H 1 7.83 0.01 . 1 . . . . 35 ARG H . 25390 1 66 . 1 1 35 35 ARG N N 15 122.48 0.10 . 1 . . . . 35 ARG N . 25390 1 67 . 1 1 36 36 LYS H H 1 9.23 0.01 . 1 . . . . 36 LYS H . 25390 1 68 . 1 1 36 36 LYS N N 15 130.30 0.10 . 1 . . . . 36 LYS N . 25390 1 69 . 1 1 37 37 ASP H H 1 8.73 0.01 . 1 . . . . 37 ASP H . 25390 1 70 . 1 1 37 37 ASP N N 15 118.36 0.10 . 1 . . . . 37 ASP N . 25390 1 71 . 1 1 38 38 ALA H H 1 7.40 0.01 . 1 . . . . 38 ALA H . 25390 1 72 . 1 1 38 38 ALA N N 15 121.78 0.10 . 1 . . . . 38 ALA N . 25390 1 73 . 1 1 39 39 VAL H H 1 8.41 0.01 . 1 . . . . 39 VAL H . 25390 1 74 . 1 1 39 39 VAL N N 15 117.31 0.10 . 1 . . . . 39 VAL N . 25390 1 75 . 1 1 40 40 ASP H H 1 7.70 0.01 . 1 . . . . 40 ASP H . 25390 1 76 . 1 1 40 40 ASP N N 15 119.88 0.10 . 1 . . . . 40 ASP N . 25390 1 77 . 1 1 41 41 TYR H H 1 8.52 0.01 . 1 . . . . 41 TYR H . 25390 1 78 . 1 1 41 41 TYR N N 15 121.63 0.10 . 1 . . . . 41 TYR N . 25390 1 79 . 1 1 42 42 LEU H H 1 8.74 0.01 . 1 . . . . 42 LEU H . 25390 1 80 . 1 1 42 42 LEU N N 15 120.90 0.10 . 1 . . . . 42 LEU N . 25390 1 81 . 1 1 43 43 ALA H H 1 8.71 0.01 . 1 . . . . 43 ALA H . 25390 1 82 . 1 1 43 43 ALA N N 15 121.79 0.10 . 1 . . . . 43 ALA N . 25390 1 83 . 1 1 44 44 GLY H H 1 7.37 0.01 . 1 . . . . 44 GLY H . 25390 1 84 . 1 1 44 44 GLY N N 15 103.64 0.10 . 1 . . . . 44 GLY N . 25390 1 85 . 1 1 45 45 LYS H H 1 7.13 0.01 . 1 . . . . 45 LYS H . 25390 1 86 . 1 1 45 45 LYS N N 15 121.95 0.10 . 1 . . . . 45 LYS N . 25390 1 87 . 1 1 46 46 ILE H H 1 7.82 0.01 . 1 . . . . 46 ILE H . 25390 1 88 . 1 1 46 46 ILE N N 15 120.87 0.10 . 1 . . . . 46 ILE N . 25390 1 89 . 1 1 47 47 LYS H H 1 6.85 0.01 . 1 . . . . 47 LYS H . 25390 1 90 . 1 1 47 47 LYS N N 15 114.68 0.10 . 1 . . . . 47 LYS N . 25390 1 91 . 1 1 48 48 LYS H H 1 7.88 0.01 . 1 . . . . 48 LYS H . 25390 1 92 . 1 1 48 48 LYS N N 15 114.42 0.10 . 1 . . . . 48 LYS N . 25390 1 93 . 1 1 49 49 GLY H H 1 7.03 0.01 . 1 . . . . 49 GLY H . 25390 1 94 . 1 1 49 49 GLY N N 15 109.38 0.10 . 1 . . . . 49 GLY N . 25390 1 95 . 1 1 50 50 GLY H H 1 7.38 0.01 . 1 . . . . 50 GLY H . 25390 1 96 . 1 1 50 50 GLY N N 15 104.34 0.10 . 1 . . . . 50 GLY N . 25390 1 97 . 1 1 51 51 SER H H 1 8.01 0.01 . 1 . . . . 51 SER H . 25390 1 98 . 1 1 51 51 SER N N 15 111.58 0.10 . 1 . . . . 51 SER N . 25390 1 99 . 1 1 52 52 GLY H H 1 7.98 0.01 . 1 . . . . 52 GLY H . 25390 1 100 . 1 1 52 52 GLY N N 15 107.49 0.10 . 1 . . . . 52 GLY N . 25390 1 101 . 1 1 53 53 VAL H H 1 10.32 0.01 . 1 . . . . 53 VAL H . 25390 1 102 . 1 1 53 53 VAL N N 15 128.01 0.10 . 1 . . . . 53 VAL N . 25390 1 103 . 1 1 54 54 TRP H H 1 10.49 0.01 . 1 . . . . 54 TRP H . 25390 1 104 . 1 1 54 54 TRP N N 15 123.17 0.10 . 1 . . . . 54 TRP N . 25390 1 105 . 1 1 55 55 GLY H H 1 8.03 0.01 . 1 . . . . 55 GLY H . 25390 1 106 . 1 1 55 55 GLY N N 15 110.40 0.10 . 1 . . . . 55 GLY N . 25390 1 107 . 1 1 56 56 SER H H 1 8.85 0.01 . 1 . . . . 56 SER H . 25390 1 108 . 1 1 56 56 SER N N 15 113.52 0.10 . 1 . . . . 56 SER N . 25390 1 109 . 1 1 57 57 VAL H H 1 7.73 0.01 . 1 . . . . 57 VAL H . 25390 1 110 . 1 1 57 57 VAL N N 15 126.42 0.10 . 1 . . . . 57 VAL N . 25390 1 111 . 1 1 59 59 MET H H 1 8.37 0.01 . 1 . . . . 59 MET H . 25390 1 112 . 1 1 59 59 MET N N 15 122.65 0.10 . 1 . . . . 59 MET N . 25390 1 113 . 1 1 62 62 GLN H H 1 7.17 0.01 . 1 . . . . 62 GLN H . 25390 1 114 . 1 1 62 62 GLN N N 15 119.86 0.10 . 1 . . . . 62 GLN N . 25390 1 115 . 1 1 63 63 ASN H H 1 8.89 0.01 . 1 . . . . 63 ASN H . 25390 1 116 . 1 1 63 63 ASN N N 15 123.85 0.10 . 1 . . . . 63 ASN N . 25390 1 117 . 1 1 64 64 VAL H H 1 7.46 0.01 . 1 . . . . 64 VAL H . 25390 1 118 . 1 1 64 64 VAL N N 15 115.13 0.10 . 1 . . . . 64 VAL N . 25390 1 119 . 1 1 65 65 THR H H 1 9.13 0.01 . 1 . . . . 65 THR H . 25390 1 120 . 1 1 65 65 THR N N 15 114.52 0.10 . 1 . . . . 65 THR N . 25390 1 121 . 1 1 66 66 ASP H H 1 8.89 0.01 . 1 . . . . 66 ASP H . 25390 1 122 . 1 1 66 66 ASP N N 15 121.97 0.10 . 1 . . . . 66 ASP N . 25390 1 123 . 1 1 67 67 ALA H H 1 8.40 0.01 . 1 . . . . 67 ALA H . 25390 1 124 . 1 1 67 67 ALA N N 15 122.04 0.10 . 1 . . . . 67 ALA N . 25390 1 125 . 1 1 68 68 GLU H H 1 7.94 0.01 . 1 . . . . 68 GLU H . 25390 1 126 . 1 1 68 68 GLU N N 15 120.53 0.10 . 1 . . . . 68 GLU N . 25390 1 127 . 1 1 69 69 ALA H H 1 8.88 0.01 . 1 . . . . 69 ALA H . 25390 1 128 . 1 1 69 69 ALA N N 15 122.42 0.10 . 1 . . . . 69 ALA N . 25390 1 129 . 1 1 70 70 LYS H H 1 7.89 0.01 . 1 . . . . 70 LYS H . 25390 1 130 . 1 1 70 70 LYS N N 15 117.83 0.10 . 1 . . . . 70 LYS N . 25390 1 131 . 1 1 71 71 GLN H H 1 8.03 0.01 . 1 . . . . 71 GLN H . 25390 1 132 . 1 1 71 71 GLN N N 15 120.59 0.10 . 1 . . . . 71 GLN N . 25390 1 133 . 1 1 72 72 LEU H H 1 8.91 0.01 . 1 . . . . 72 LEU H . 25390 1 134 . 1 1 72 72 LEU N N 15 121.22 0.10 . 1 . . . . 72 LEU N . 25390 1 135 . 1 1 73 73 ALA H H 1 8.54 0.01 . 1 . . . . 73 ALA H . 25390 1 136 . 1 1 73 73 ALA N N 15 122.46 0.10 . 1 . . . . 73 ALA N . 25390 1 137 . 1 1 74 74 GLN H H 1 8.45 0.01 . 1 . . . . 74 GLN H . 25390 1 138 . 1 1 74 74 GLN N N 15 115.63 0.10 . 1 . . . . 74 GLN N . 25390 1 139 . 1 1 75 75 TRP H H 1 8.05 0.01 . 1 . . . . 75 TRP H . 25390 1 140 . 1 1 75 75 TRP N N 15 121.13 0.10 . 1 . . . . 75 TRP N . 25390 1 141 . 1 1 76 76 ILE H H 1 8.78 0.01 . 1 . . . . 76 ILE H . 25390 1 142 . 1 1 76 76 ILE N N 15 124.51 0.10 . 1 . . . . 76 ILE N . 25390 1 143 . 1 1 77 77 LEU H H 1 7.69 0.01 . 1 . . . . 77 LEU H . 25390 1 144 . 1 1 77 77 LEU N N 15 114.57 0.10 . 1 . . . . 77 LEU N . 25390 1 145 . 1 1 78 78 SER H H 1 7.74 0.01 . 1 . . . . 78 SER H . 25390 1 146 . 1 1 78 78 SER N N 15 116.40 0.10 . 1 . . . . 78 SER N . 25390 1 147 . 1 1 79 79 ILE H H 1 7.13 0.01 . 1 . . . . 79 ILE H . 25390 1 148 . 1 1 79 79 ILE N N 15 126.01 0.10 . 1 . . . . 79 ILE N . 25390 1 149 . 1 1 80 80 LYS H H 1 7.71 0.01 . 1 . . . . 80 LYS H . 25390 1 150 . 1 1 80 80 LYS N N 15 132.75 0.10 . 1 . . . . 80 LYS N . 25390 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 25390 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 5 '2D 1H-15N HMQCJ' . . . 25390 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLU H H 1 1 . 1 1 2 2 GLU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 2 3JHNHA . 1 1 3 3 GLN H H 1 1 . 1 1 3 3 GLN HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 3 3JHNHA . 1 1 4 4 LEU H H 1 1 . 1 1 4 4 LEU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 4 3JHNHA . 1 1 5 5 ALA H H 1 1 . 1 1 5 5 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 5 3JHNHA . 1 1 6 6 LYS H H 1 1 . 1 1 6 6 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 6 3JHNHA . 1 1 7 7 GLN H H 1 1 . 1 1 7 7 GLN HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 7 3JHNHA . 1 1 8 8 LYS H H 1 1 . 1 1 8 8 LYS HA H 1 1 7.4 6.9 7.9 0.5 . . . . . . . . . . . 25390 1 8 3JHNHA . 1 1 10 10 ALA H H 1 1 . 1 1 10 10 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 9 3JHNHA . 1 1 11 11 MET H H 1 1 . 1 1 11 11 MET HA H 1 1 7.0 6.5 7.5 0.5 . . . . . . . . . . . 25390 1 10 3JHNHA . 1 1 12 12 ALA H H 1 1 . 1 1 12 12 ALA HA H 1 1 6.5 6.0 7.0 0.5 . . . . . . . . . . . 25390 1 11 3JHNHA . 1 1 13 13 ALA H H 1 1 . 1 1 13 13 ALA HA H 1 1 9.5 9.0 10.0 0.5 . . . . . . . . . . . 25390 1 12 3JHNHA . 1 1 14 14 HIS H H 1 1 . 1 1 14 14 HIS HA H 1 1 9.5 9.0 10.0 0.5 . . . . . . . . . . . 25390 1 13 3JHNHA . 1 1 15 15 ASP H H 1 1 . 1 1 15 15 ASP HA H 1 1 9.3 8.8 9.8 0.5 . . . . . . . . . . . 25390 1 14 3JHNHA . 1 1 16 16 LEU H H 1 1 . 1 1 16 16 LEU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 15 3JHNHA . 1 1 17 17 LYS H H 1 1 . 1 1 17 17 LYS HA H 1 1 9.5 9.0 10.0 0.5 . . . . . . . . . . . 25390 1 16 3JHNHA . 1 1 18 18 ALA H H 1 1 . 1 1 18 18 ALA HA H 1 1 7.8 7.3 8.3 0.5 . . . . . . . . . . . 25390 1 17 3JHNHA . 1 1 19 19 LYS H H 1 1 . 1 1 19 19 LYS HA H 1 1 6.2 5.7 6.7 0.5 . . . . . . . . . . . 25390 1 18 3JHNHA . 1 1 20 20 LYS H H 1 1 . 1 1 20 20 LYS HA H 1 1 9.2 8.7 9.7 0.5 . . . . . . . . . . . 25390 1 19 3JHNHA . 1 1 21 21 VAL H H 1 1 . 1 1 21 21 VAL HA H 1 1 9.2 8.7 9.7 0.5 . . . . . . . . . . . 25390 1 20 3JHNHA . 1 1 24 24 ALA H H 1 1 . 1 1 24 24 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 21 3JHNHA . 1 1 25 25 TYR H H 1 1 . 1 1 25 25 TYR HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 22 3JHNHA . 1 1 26 26 ALA H H 1 1 . 1 1 26 26 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 23 3JHNHA . 1 1 27 27 ASP H H 1 1 . 1 1 27 27 ASP HA H 1 1 7.2 6.7 7.7 0.5 . . . . . . . . . . . 25390 1 24 3JHNHA . 1 1 28 28 VAL H H 1 1 . 1 1 28 28 VAL HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 25 3JHNHA . 1 1 29 29 ALA H H 1 1 . 1 1 29 29 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 26 3JHNHA . 1 1 30 30 LYS H H 1 1 . 1 1 30 30 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 27 3JHNHA . 1 1 31 31 LYS H H 1 1 . 1 1 31 31 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 28 3JHNHA . 1 1 32 32 TYR H H 1 1 . 1 1 32 32 TYR HA H 1 1 9.0 8.5 9.5 0.5 . . . . . . . . . . . 25390 1 29 3JHNHA . 1 1 33 33 ALA H H 1 1 . 1 1 33 33 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 30 3JHNHA . 1 1 35 35 ARG H H 1 1 . 1 1 35 35 ARG HA H 1 1 7.2 6.7 7.7 0.5 . . . . . . . . . . . 25390 1 31 3JHNHA . 1 1 37 37 ASP H H 1 1 . 1 1 37 37 ASP HA H 1 1 8.6 8.1 9.1 0.5 . . . . . . . . . . . 25390 1 32 3JHNHA . 1 1 38 38 ALA H H 1 1 . 1 1 38 38 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 33 3JHNHA . 1 1 39 39 VAL H H 1 1 . 1 1 39 39 VAL HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 34 3JHNHA . 1 1 40 40 ASP H H 1 1 . 1 1 40 40 ASP HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 35 3JHNHA . 1 1 41 41 TYR H H 1 1 . 1 1 41 41 TYR HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 36 3JHNHA . 1 1 42 42 LEU H H 1 1 . 1 1 42 42 LEU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 37 3JHNHA . 1 1 43 43 ALA H H 1 1 . 1 1 43 43 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 38 3JHNHA . 1 1 45 45 LYS H H 1 1 . 1 1 45 45 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 39 3JHNHA . 1 1 46 46 ILE H H 1 1 . 1 1 46 46 ILE HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 40 3JHNHA . 1 1 47 47 LYS H H 1 1 . 1 1 47 47 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 41 3JHNHA . 1 1 48 48 LYS H H 1 1 . 1 1 48 48 LYS HA H 1 1 7.3 6.8 7.8 0.5 . . . . . . . . . . . 25390 1 42 3JHNHA . 1 1 51 51 SER H H 1 1 . 1 1 51 51 SER HA H 1 1 6.9 6.4 7.4 0.5 . . . . . . . . . . . 25390 1 43 3JHNHA . 1 1 53 53 VAL H H 1 1 . 1 1 53 53 VAL HA H 1 1 7.9 7.4 8.4 0.5 . . . . . . . . . . . 25390 1 44 3JHNHA . 1 1 54 54 TRP H H 1 1 . 1 1 54 54 TRP HA H 1 1 9.9 9.4 10.4 0.5 . . . . . . . . . . . 25390 1 45 3JHNHA . 1 1 57 57 VAL H H 1 1 . 1 1 57 57 VAL HA H 1 1 7.5 7.0 8.0 0.5 . . . . . . . . . . . 25390 1 46 3JHNHA . 1 1 59 59 MET H H 1 1 . 1 1 59 59 MET HA H 1 1 8.4 7.9 8.9 0.5 . . . . . . . . . . . 25390 1 47 3JHNHA . 1 1 62 62 GLN H H 1 1 . 1 1 62 62 GLN HA H 1 1 9.2 8.7 9.7 0.5 . . . . . . . . . . . 25390 1 48 3JHNHA . 1 1 64 64 VAL H H 1 1 . 1 1 64 64 VAL HA H 1 1 9.6 9.1 10.1 0.5 . . . . . . . . . . . 25390 1 49 3JHNHA . 1 1 65 65 THR H H 1 1 . 1 1 65 65 THR HA H 1 1 7.1 6.6 7.6 0.5 . . . . . . . . . . . 25390 1 50 3JHNHA . 1 1 66 66 ASP H H 1 1 . 1 1 66 66 ASP HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 51 3JHNHA . 1 1 68 68 GLU H H 1 1 . 1 1 68 68 GLU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 52 3JHNHA . 1 1 69 69 ALA H H 1 1 . 1 1 69 69 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 53 3JHNHA . 1 1 70 70 LYS H H 1 1 . 1 1 70 70 LYS HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 54 3JHNHA . 1 1 71 71 GLN H H 1 1 . 1 1 71 71 GLN HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 55 3JHNHA . 1 1 72 72 LEU H H 1 1 . 1 1 72 72 LEU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 56 3JHNHA . 1 1 73 73 ALA H H 1 1 . 1 1 73 73 ALA HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 57 3JHNHA . 1 1 74 74 GLN H H 1 1 . 1 1 74 74 GLN HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 58 3JHNHA . 1 1 75 75 TRP H H 1 1 . 1 1 75 75 TRP HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 59 3JHNHA . 1 1 76 76 ILE H H 1 1 . 1 1 76 76 ILE HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 60 3JHNHA . 1 1 77 77 LEU H H 1 1 . 1 1 77 77 LEU HA H 1 1 5 2 5 0.5 . . . . . . . . . . . 25390 1 61 3JHNHA . 1 1 78 78 SER H H 1 1 . 1 1 78 78 SER HA H 1 1 8.0 7.5 8.5 0.5 . . . . . . . . . . . 25390 1 62 3JHNHA . 1 1 79 79 ILE H H 1 1 . 1 1 79 79 ILE HA H 1 1 5.4 4.9 5.9 0.5 . . . . . . . . . . . 25390 1 63 3JHNHA . 1 1 80 80 LYS H H 1 1 . 1 1 80 80 LYS HA H 1 1 8.4 7.9 8.9 0.5 . . . . . . . . . . . 25390 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 25390 _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 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1.0 _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 4 '15N heteronuclear NOE experiment' . . . 25390 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 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.744 0.094 . . . . . . . . . . 25390 1 2 . 1 1 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 0.748 0.047 . . . . . . . . . . 25390 1 3 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.794 0.036 . . . . . . . . . . 25390 1 4 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.741 0.035 . . . . . . . . . . 25390 1 5 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.641 0.041 . . . . . . . . . . 25390 1 6 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 0.774 0.038 . . . . . . . . . . 25390 1 7 . 1 1 8 8 LYS N N 15 . 1 1 8 8 LYS H H 1 0.748 0.064 . . . . . . . . . . 25390 1 8 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.841 0.063 . . . . . . . . . . 25390 1 9 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.781 0.047 . . . . . . . . . . 25390 1 10 . 1 1 11 11 MET N N 15 . 1 1 11 11 MET H H 1 0.863 0.067 . . . . . . . . . . 25390 1 11 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.770 0.058 . . . . . . . . . . 25390 1 12 . 1 1 13 13 ALA N N 15 . 1 1 13 13 ALA H H 1 0.791 0.084 . . . . . . . . . . 25390 1 13 . 1 1 14 14 HIS N N 15 . 1 1 14 14 HIS H H 1 0.716 0.073 . . . . . . . . . . 25390 1 14 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.730 0.084 . . . . . . . . . . 25390 1 15 . 1 1 16 16 LEU N N 15 . 1 1 16 16 LEU H H 1 0.815 0.053 . . . . . . . . . . 25390 1 16 . 1 1 17 17 LYS N N 15 . 1 1 17 17 LYS H H 1 0.735 0.052 . . . . . . . . . . 25390 1 17 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.528 0.056 . . . . . . . . . . 25390 1 18 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.683 0.068 . . . . . . . . . . 25390 1 19 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.500 0.066 . . . . . . . . . . 25390 1 20 . 1 1 21 21 VAL N N 15 . 1 1 21 21 VAL H H 1 0.817 0.082 . . . . . . . . . . 25390 1 21 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.788 0.077 . . . . . . . . . . 25390 1 22 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 0.767 0.047 . . . . . . . . . . 25390 1 23 . 1 1 25 25 TYR N N 15 . 1 1 25 25 TYR H H 1 0.815 0.054 . . . . . . . . . . 25390 1 24 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.798 0.043 . . . . . . . . . . 25390 1 25 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.828 0.043 . . . . . . . . . . 25390 1 26 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.778 0.044 . . . . . . . . . . 25390 1 27 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.791 0.040 . . . . . . . . . . 25390 1 28 . 1 1 31 31 LYS N N 15 . 1 1 31 31 LYS H H 1 0.744 0.042 . . . . . . . . . . 25390 1 29 . 1 1 32 32 TYR N N 15 . 1 1 32 32 TYR H H 1 0.852 0.060 . . . . . . . . . . 25390 1 30 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.767 0.034 . . . . . . . . . . 25390 1 31 . 1 1 35 35 ARG N N 15 . 1 1 35 35 ARG H H 1 0.773 0.032 . . . . . . . . . . 25390 1 32 . 1 1 37 37 ASP N N 15 . 1 1 37 37 ASP H H 1 0.708 0.065 . . . . . . . . . . 25390 1 33 . 1 1 38 38 ALA N N 15 . 1 1 38 38 ALA H H 1 0.795 0.034 . . . . . . . . . . 25390 1 34 . 1 1 39 39 VAL N N 15 . 1 1 39 39 VAL H H 1 0.782 0.034 . . . . . . . . . . 25390 1 35 . 1 1 40 40 ASP N N 15 . 1 1 40 40 ASP H H 1 0.774 0.031 . . . . . . . . . . 25390 1 36 . 1 1 42 42 LEU N N 15 . 1 1 42 42 LEU H H 1 0.786 0.048 . . . . . . . . . . 25390 1 37 . 1 1 43 43 ALA N N 15 . 1 1 43 43 ALA H H 1 0.769 0.038 . . . . . . . . . . 25390 1 38 . 1 1 44 44 GLY N N 15 . 1 1 44 44 GLY H H 1 0.794 0.052 . . . . . . . . . . 25390 1 39 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 0.789 0.051 . . . . . . . . . . 25390 1 40 . 1 1 46 46 ILE N N 15 . 1 1 46 46 ILE H H 1 0.779 0.059 . . . . . . . . . . 25390 1 41 . 1 1 47 47 LYS N N 15 . 1 1 47 47 LYS H H 1 0.751 0.050 . . . . . . . . . . 25390 1 42 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.799 0.059 . . . . . . . . . . 25390 1 43 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.835 0.072 . . . . . . . . . . 25390 1 44 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.796 0.055 . . . . . . . . . . 25390 1 45 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.755 0.052 . . . . . . . . . . 25390 1 46 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.754 0.056 . . . . . . . . . . 25390 1 47 . 1 1 53 53 VAL N N 15 . 1 1 53 53 VAL H H 1 0.816 0.081 . . . . . . . . . . 25390 1 48 . 1 1 54 54 TRP N N 15 . 1 1 54 54 TRP H H 1 0.795 0.087 . . . . . . . . . . 25390 1 49 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.803 0.043 . . . . . . . . . . 25390 1 50 . 1 1 57 57 VAL N N 15 . 1 1 57 57 VAL H H 1 0.750 0.056 . . . . . . . . . . 25390 1 51 . 1 1 59 59 MET N N 15 . 1 1 59 59 MET H H 1 0.690 0.056 . . . . . . . . . . 25390 1 52 . 1 1 62 62 GLN N N 15 . 1 1 62 62 GLN H H 1 0.869 0.082 . . . . . . . . . . 25390 1 53 . 1 1 64 64 VAL N N 15 . 1 1 64 64 VAL H H 1 0.677 0.053 . . . . . . . . . . 25390 1 54 . 1 1 65 65 THR N N 15 . 1 1 65 65 THR H H 1 0.758 0.059 . . . . . . . . . . 25390 1 55 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.791 0.038 . . . . . . . . . . 25390 1 56 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.745 0.038 . . . . . . . . . . 25390 1 57 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.754 0.036 . . . . . . . . . . 25390 1 58 . 1 1 70 70 LYS N N 15 . 1 1 70 70 LYS H H 1 0.769 0.038 . . . . . . . . . . 25390 1 59 . 1 1 71 71 GLN N N 15 . 1 1 71 71 GLN H H 1 0.731 0.039 . . . . . . . . . . 25390 1 60 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.819 0.052 . . . . . . . . . . 25390 1 61 . 1 1 73 73 ALA N N 15 . 1 1 73 73 ALA H H 1 0.768 0.032 . . . . . . . . . . 25390 1 62 . 1 1 74 74 GLN N N 15 . 1 1 74 74 GLN H H 1 0.781 0.043 . . . . . . . . . . 25390 1 63 . 1 1 75 75 TRP N N 15 . 1 1 75 75 TRP H H 1 0.726 0.042 . . . . . . . . . . 25390 1 64 . 1 1 76 76 ILE N N 15 . 1 1 76 76 ILE H H 1 0.818 0.061 . . . . . . . . . . 25390 1 65 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.749 0.043 . . . . . . . . . . 25390 1 66 . 1 1 78 78 SER N N 15 . 1 1 78 78 SER H H 1 0.816 0.045 . . . . . . . . . . 25390 1 67 . 1 1 79 79 ILE N N 15 . 1 1 79 79 ILE H H 1 0.770 0.044 . . . . . . . . . . 25390 1 68 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.635 0.037 . . . . . . . . . . 25390 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 25390 _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 Sz _Heteronucl_T1_list.T1_val_units ms _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 2 '15N T1 experiments' . . . 25390 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 2 2 GLU N N 15 403.1 21.370 . . . . . 25390 1 2 . 1 1 3 3 GLN N N 15 463.5 9.364 . . . . . 25390 1 3 . 1 1 4 4 LEU N N 15 456.1 8.128 . . . . . 25390 1 4 . 1 1 5 5 ALA N N 15 477.7 7.032 . . . . . 25390 1 5 . 1 1 6 6 LYS N N 15 459.3 8.673 . . . . . 25390 1 6 . 1 1 7 7 GLN N N 15 441.6 7.986 . . . . . 25390 1 7 . 1 1 8 8 LYS N N 15 470.3 12.068 . . . . . 25390 1 8 . 1 1 9 9 GLY N N 15 451.4 11.901 . . . . . 25390 1 9 . 1 1 10 10 ALA N N 15 449.9 10.185 . . . . . 25390 1 10 . 1 1 11 11 MET N N 15 432.1 12.829 . . . . . 25390 1 11 . 1 1 12 12 ALA N N 15 427.1 10.965 . . . . . 25390 1 12 . 1 1 13 13 ALA N N 15 474.1 17.428 . . . . . 25390 1 13 . 1 1 14 14 HIS N N 15 473.6 17.312 . . . . . 25390 1 14 . 1 1 15 15 ASP N N 15 490.0 19.132 . . . . . 25390 1 15 . 1 1 16 16 LEU N N 15 440.3 9.528 . . . . . 25390 1 16 . 1 1 17 17 LYS N N 15 473.1 11.272 . . . . . 25390 1 17 . 1 1 18 18 ALA N N 15 541.1 14.244 . . . . . 25390 1 18 . 1 1 19 19 LYS N N 15 488.1 21.553 . . . . . 25390 1 19 . 1 1 20 20 LYS N N 15 519.2 18.054 . . . . . 25390 1 20 . 1 1 21 21 VAL N N 15 516.1 18.005 . . . . . 25390 1 21 . 1 1 22 22 GLY N N 15 482.4 18.462 . . . . . 25390 1 22 . 1 1 24 24 ALA N N 15 465.0 10.941 . . . . . 25390 1 23 . 1 1 25 25 TYR N N 15 441.4 10.796 . . . . . 25390 1 24 . 1 1 26 26 ALA N N 15 440.8 8.221 . . . . . 25390 1 25 . 1 1 27 27 ASP N N 15 471.3 8.414 . . . . . 25390 1 26 . 1 1 28 28 VAL N N 15 453.6 8.665 . . . . . 25390 1 27 . 1 1 30 30 LYS N N 15 483.5 7.481 . . . . . 25390 1 28 . 1 1 31 31 LYS N N 15 460.1 7.735 . . . . . 25390 1 29 . 1 1 32 32 TYR N N 15 483.2 11.828 . . . . . 25390 1 30 . 1 1 33 33 ALA N N 15 447.6 5.858 . . . . . 25390 1 31 . 1 1 35 35 ARG N N 15 468.8 6.629 . . . . . 25390 1 32 . 1 1 37 37 ASP N N 15 440.1 18.533 . . . . . 25390 1 33 . 1 1 38 38 ALA N N 15 443.9 5.447 . . . . . 25390 1 34 . 1 1 39 39 VAL N N 15 475.6 6.628 . . . . . 25390 1 35 . 1 1 40 40 ASP N N 15 504.7 6.802 . . . . . 25390 1 36 . 1 1 42 42 LEU N N 15 427.4 10.446 . . . . . 25390 1 37 . 1 1 43 43 ALA N N 15 450.3 7.511 . . . . . 25390 1 38 . 1 1 44 44 GLY N N 15 467.6 11.233 . . . . . 25390 1 39 . 1 1 45 45 LYS N N 15 442.7 9.935 . . . . . 25390 1 40 . 1 1 46 46 ILE N N 15 454.2 11.576 . . . . . 25390 1 41 . 1 1 47 47 LYS N N 15 457.0 9.343 . . . . . 25390 1 42 . 1 1 48 48 LYS N N 15 467.7 11.399 . . . . . 25390 1 43 . 1 1 49 49 GLY N N 15 460.1 16.144 . . . . . 25390 1 44 . 1 1 50 50 GLY N N 15 468.1 14.505 . . . . . 25390 1 45 . 1 1 51 51 SER N N 15 463.0 12.871 . . . . . 25390 1 46 . 1 1 52 52 GLY N N 15 462.4 13.248 . . . . . 25390 1 47 . 1 1 53 53 VAL N N 15 450.1 24.087 . . . . . 25390 1 48 . 1 1 54 54 TRP N N 15 461.1 26.776 . . . . . 25390 1 49 . 1 1 55 55 GLY N N 15 478.1 9.496 . . . . . 25390 1 50 . 1 1 57 57 VAL N N 15 478.4 11.561 . . . . . 25390 1 51 . 1 1 59 59 MET N N 15 463.8 17.049 . . . . . 25390 1 52 . 1 1 62 62 GLN N N 15 495.8 14.801 . . . . . 25390 1 53 . 1 1 64 64 VAL N N 15 529.8 11.464 . . . . . 25390 1 54 . 1 1 65 65 THR N N 15 459.6 10.889 . . . . . 25390 1 55 . 1 1 67 67 ALA N N 15 429.0 10.572 . . . . . 25390 1 56 . 1 1 68 68 GLU N N 15 466.8 7.766 . . . . . 25390 1 57 . 1 1 69 69 ALA N N 15 451.8 8.050 . . . . . 25390 1 58 . 1 1 70 70 LYS N N 15 462.1 7.234 . . . . . 25390 1 59 . 1 1 71 71 GLN N N 15 465.7 7.497 . . . . . 25390 1 60 . 1 1 72 72 LEU N N 15 460.8 9.353 . . . . . 25390 1 61 . 1 1 73 73 ALA N N 15 443.6 6.845 . . . . . 25390 1 62 . 1 1 74 74 GLN N N 15 471.9 7.692 . . . . . 25390 1 63 . 1 1 75 75 TRP N N 15 457.6 9.031 . . . . . 25390 1 64 . 1 1 76 76 ILE N N 15 437.1 12.506 . . . . . 25390 1 65 . 1 1 77 77 LEU N N 15 467.8 8.401 . . . . . 25390 1 66 . 1 1 78 78 SER N N 15 439.2 9.579 . . . . . 25390 1 67 . 1 1 79 79 ILE N N 15 431.9 7.488 . . . . . 25390 1 68 . 1 1 80 80 LYS N N 15 531.2 9.272 . . . . . 25390 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 25390 _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 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units s-1 _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 3 '15N T2 experiments' . . . 25390 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 2 2 GLU N N 15 108.7 5.876 0.41 0.21 . . . . . 25390 1 2 . 1 1 3 3 GLN N N 15 130.8 2.404 0.00 0.00 . . . . . 25390 1 3 . 1 1 4 4 LEU N N 15 135.8 2.266 0.00 0.00 . . . . . 25390 1 4 . 1 1 5 5 ALA N N 15 135.1 2.105 0.00 0.00 . . . . . 25390 1 5 . 1 1 6 6 LYS N N 15 141.2 2.944 0.00 0.00 . . . . . 25390 1 6 . 1 1 7 7 GLN N N 15 133.9 2.739 0.00 0.00 . . . . . 25390 1 7 . 1 1 8 8 LYS N N 15 105.6 3.240 0.62 0.11 . . . . . 25390 1 8 . 1 1 9 9 GLY N N 15 134.2 4.128 0.00 0.00 . . . . . 25390 1 9 . 1 1 10 10 ALA N N 15 127.2 2.753 0.00 0.00 . . . . . 25390 1 10 . 1 1 11 11 MET N N 15 140.4 4.350 0.00 0.00 . . . . . 25390 1 11 . 1 1 12 12 ALA N N 15 126.0 3.738 0.00 0.00 . . . . . 25390 1 12 . 1 1 13 13 ALA N N 15 138.9 5.831 0.00 0.00 . . . . . 25390 1 13 . 1 1 14 14 HIS N N 15 134.3 5.643 0.00 0.00 . . . . . 25390 1 14 . 1 1 15 15 ASP N N 15 130.1 5.540 0.00 0.00 . . . . . 25390 1 15 . 1 1 16 16 LEU N N 15 125.0 3.269 0.00 0.00 . . . . . 25390 1 16 . 1 1 17 17 LYS N N 15 140.7 3.710 0.00 0.00 . . . . . 25390 1 17 . 1 1 18 18 ALA N N 15 160.3 5.069 0.00 0.00 . . . . . 25390 1 18 . 1 1 19 19 LYS N N 15 150.4 8.639 0.00 0.00 . . . . . 25390 1 19 . 1 1 20 20 LYS N N 15 148.2 5.758 0.19 0.11 . . . . . 25390 1 20 . 1 1 21 21 VAL N N 15 160.6 5.883 0.00 0.00 . . . . . 25390 1 21 . 1 1 22 22 GLY N N 15 140.8 6.552 0.00 0.00 . . . . . 25390 1 22 . 1 1 24 24 ALA N N 15 132.3 3.399 0.00 0.00 . . . . . 25390 1 23 . 1 1 25 25 TYR N N 15 129.4 3.513 0.00 0.00 . . . . . 25390 1 24 . 1 1 26 26 ALA N N 15 125.0 2.661 0.00 0.00 . . . . . 25390 1 25 . 1 1 27 27 ASP N N 15 135.0 2.896 0.00 0.00 . . . . . 25390 1 26 . 1 1 28 28 VAL N N 15 140.3 2.743 0.00 0.00 . . . . . 25390 1 27 . 1 1 30 30 LYS N N 15 142.8 2.412 0.00 0.00 . . . . . 25390 1 28 . 1 1 31 31 LYS N N 15 132.6 2.556 0.00 0.00 . . . . . 25390 1 29 . 1 1 32 32 TYR N N 15 141.9 3.936 0.00 0.00 . . . . . 25390 1 30 . 1 1 33 33 ALA N N 15 141.6 2.310 0.00 0.00 . . . . . 25390 1 31 . 1 1 35 35 ARG N N 15 126.9 2.002 0.21 0.05 . . . . . 25390 1 32 . 1 1 37 37 ASP N N 15 88.9 4.350 1.13 0.21 . . . . . 25390 1 33 . 1 1 38 38 ALA N N 15 120.8 1.961 0.00 0.00 . . . . . 25390 1 34 . 1 1 39 39 VAL N N 15 135.1 2.040 0.00 0.00 . . . . . 25390 1 35 . 1 1 40 40 ASP N N 15 137.8 1.867 0.00 0.00 . . . . . 25390 1 36 . 1 1 42 42 LEU N N 15 124.7 3.363 0.00 0.00 . . . . . 25390 1 37 . 1 1 43 43 ALA N N 15 124.2 2.495 0.00 0.00 . . . . . 25390 1 38 . 1 1 44 44 GLY N N 15 128.6 3.027 0.00 0.00 . . . . . 25390 1 39 . 1 1 45 45 LYS N N 15 119.0 3.230 0.00 0.00 . . . . . 25390 1 40 . 1 1 46 46 ILE N N 15 123.9 3.219 0.00 0.00 . . . . . 25390 1 41 . 1 1 47 47 LYS N N 15 130.7 3.149 0.00 0.00 . . . . . 25390 1 42 . 1 1 48 48 LYS N N 15 141.1 3.559 0.00 0.00 . . . . . 25390 1 43 . 1 1 49 49 GLY N N 15 137.7 4.691 0.00 0.00 . . . . . 25390 1 44 . 1 1 50 50 GLY N N 15 120.9 4.947 0.31 0.12 . . . . . 25390 1 45 . 1 1 51 51 SER N N 15 125.4 4.407 0.00 0.00 . . . . . 25390 1 46 . 1 1 52 52 GLY N N 15 137.7 4.584 0.00 0.00 . . . . . 25390 1 47 . 1 1 53 53 VAL N N 15 137.8 6.825 0.00 0.00 . . . . . 25390 1 48 . 1 1 54 54 TRP N N 15 132.0 8.213 0.00 0.00 . . . . . 25390 1 49 . 1 1 55 55 GLY N N 15 140.4 3.359 0.00 0.00 . . . . . 25390 1 50 . 1 1 57 57 VAL N N 15 135.2 3.891 0.00 0.00 . . . . . 25390 1 51 . 1 1 59 59 MET N N 15 128.7 5.629 0.00 0.00 . . . . . 25390 1 52 . 1 1 62 62 GLN N N 15 123.0 4.224 0.37 0.12 . . . . . 25390 1 53 . 1 1 64 64 VAL N N 15 157.8 4.027 0.00 0.00 . . . . . 25390 1 54 . 1 1 65 65 THR N N 15 133.3 3.612 0.00 0.00 . . . . . 25390 1 55 . 1 1 67 67 ALA N N 15 101.9 2.894 0.59 0.11 . . . . . 25390 1 56 . 1 1 68 68 GLU N N 15 132.8 2.588 0.00 0.00 . . . . . 25390 1 57 . 1 1 69 69 ALA N N 15 132.0 2.372 0.00 0.00 . . . . . 25390 1 58 . 1 1 70 70 LYS N N 15 134.3 2.176 0.00 0.00 . . . . . 25390 1 59 . 1 1 71 71 GLN N N 15 137.8 2.519 0.00 0.00 . . . . . 25390 1 60 . 1 1 72 72 LEU N N 15 134.6 3.257 0.00 0.00 . . . . . 25390 1 61 . 1 1 73 73 ALA N N 15 133.9 2.356 0.00 0.00 . . . . . 25390 1 62 . 1 1 74 74 GLN N N 15 135.8 2.484 0.00 0.00 . . . . . 25390 1 63 . 1 1 75 75 TRP N N 15 131.1 3.065 0.00 0.00 . . . . . 25390 1 64 . 1 1 76 76 ILE N N 15 131.5 3.841 0.00 0.00 . . . . . 25390 1 65 . 1 1 77 77 LEU N N 15 132.7 2.789 0.00 0.00 . . . . . 25390 1 66 . 1 1 78 78 SER N N 15 120.9 2.661 0.00 0.00 . . . . . 25390 1 67 . 1 1 79 79 ILE N N 15 137.6 2.672 0.00 0.00 . . . . . 25390 1 68 . 1 1 80 80 LYS N N 15 174.7 3.052 0.00 0.00 . . . . . 25390 1 stop_ save_