data_18828 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18828 _Entry.Title ; NMR Assignment of Arabidopsis thaliana cytochrome c in its reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-07 _Entry.Accession_date 2012-11-07 _Entry.Last_release_date 2014-02-14 _Entry.Original_release_date 2014-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Blas Moreno-Beltran . . . 18828 2 Irene Diaz-Moreno . . . 18828 3 Antonio Diaz-Quintana . J. . 18828 4 Miguel 'De la Rosa' . A. . 18828 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18828 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 112 18828 '1H chemical shifts' 122 18828 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 . . 2014-02-14 2012-11-07 original author . 18828 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18829 'TIA-1 protein' 18828 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18828 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23438074 _Citation.Full_citation . _Citation.Title 'Communication between (L)-galactono-1,4-lactone dehydrogenase and cytochrome c.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 280 _Citation.Journal_issue 8 _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 1830 _Citation.Page_last 1840 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Manuel Hervas . . . 18828 1 2 Qamar Bashir . . . 18828 1 3 Nicole Leferink . G.H. . 18828 1 4 Patricia Ferreira . . . 18828 1 5 Blas Moreno-Beltran . . . 18828 1 6 Adrie Westphal . H. . 18828 1 7 Irene Diaz-Moreno . . . 18828 1 8 Milagros Medina . . . 18828 1 9 Miguel 'de la Rosa' . A. . 18828 1 10 Marcellus Ubbink . . . 18828 1 11 Jose Navarro . A. . 18828 1 12 Willem 'van Berkel' . J.H. . 18828 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c' 18828 1 'electron transfer' 18828 1 flavoprotein 18828 1 'L galactono-1,4 lactone dehydrogenase' 18828 1 NMR 18828 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18828 _Assembly.ID 1 _Assembly.Name 'holocytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 12876.3 _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 'cytochrome c' 1 $cytochrome_c_peptide A . yes native no no . . . 18828 1 2 HEC 2 $entity_HEC B . no native no no . . . 18828 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 covalent single . 1 'cytochrome c' 1 CYS 22 22 SG . 2 HEC 2 HEC 1 1 HEC 1 'cytochrome c' 22 CYS SG 2 HEC 1 HEC HEC 18828 1 2 covalent single . 1 'cytochrome c' 1 CYS 25 25 SG . 2 HEC 2 HEC 1 1 HEC 1 'cytochrome c' 25 CYS SG 2 HEC 1 HEC HEC 18828 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c_peptide _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c_peptide _Entity.Entry_ID 18828 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytochrome_c_peptide _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 ; ASFDEAPPGNPKAGEKIFRT KCAQCHTVEKGAGHKQGPNL NGLFGRQSGTTPGYSYSAAN KSMAVNWEEKTLYDYLLNPK KYIPGTKMVFPGLKKPQDRA DLIAYLKEGTA ; _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 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAB39628 . "cytochrome c [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 2 no EMBL CAB78127 . "cytochrome c [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 3 no EMBL CDX90744 . "BnaA03g24240D [Brassica napus]" . . . . . 100.00 112 97.30 99.10 2.64e-73 . . . . 18828 1 4 no GB AAK76618 . "putative cytochrome c protein [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 5 no GB AAL85104 . "putative cytochrome c protein [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 6 no GB AAM64617 . "cytochrome c [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 7 no GB AEE82832 . "cytochrome c-2 [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 8 no GB EFH48744 . "cytochrome C-2 [Arabidopsis lyrata subsp. lyrata]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 9 no REF NP_192742 . "cytochrome c-2 [Arabidopsis thaliana]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 10 no REF XP_002872485 . "cytochrome C-2 [Arabidopsis lyrata subsp. lyrata]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 11 no REF XP_006288926 . "hypothetical protein CARUB_v10002289mg [Capsella rubella]" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 12 no REF XP_006397109 . "hypothetical protein EUTSA_v10029081mg [Eutrema salsugineum]" . . . . . 100.00 112 97.30 99.10 2.64e-73 . . . . 18828 1 13 no REF XP_009134179 . "PREDICTED: probable cytochrome c At4g10040 [Brassica rapa]" . . . . . 100.00 112 97.30 99.10 2.64e-73 . . . . 18828 1 14 no SP Q9T0G2 . "RecName: Full=Cytochrome c-2; AltName: Full=Cytochrome c At4g10040" . . . . . 100.00 112 100.00 100.00 1.46e-75 . . . . 18828 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 18828 1 2 . SER . 18828 1 3 . PHE . 18828 1 4 . ASP . 18828 1 5 . GLU . 18828 1 6 . ALA . 18828 1 7 . PRO . 18828 1 8 . PRO . 18828 1 9 . GLY . 18828 1 10 . ASN . 18828 1 11 . PRO . 18828 1 12 . LYS . 18828 1 13 . ALA . 18828 1 14 . GLY . 18828 1 15 . GLU . 18828 1 16 . LYS . 18828 1 17 . ILE . 18828 1 18 . PHE . 18828 1 19 . ARG . 18828 1 20 . THR . 18828 1 21 . LYS . 18828 1 22 . CYS . 18828 1 23 . ALA . 18828 1 24 . GLN . 18828 1 25 . CYS . 18828 1 26 . HIS . 18828 1 27 . THR . 18828 1 28 . VAL . 18828 1 29 . GLU . 18828 1 30 . LYS . 18828 1 31 . GLY . 18828 1 32 . ALA . 18828 1 33 . GLY . 18828 1 34 . HIS . 18828 1 35 . LYS . 18828 1 36 . GLN . 18828 1 37 . GLY . 18828 1 38 . PRO . 18828 1 39 . ASN . 18828 1 40 . LEU . 18828 1 41 . ASN . 18828 1 42 . GLY . 18828 1 43 . LEU . 18828 1 44 . PHE . 18828 1 45 . GLY . 18828 1 46 . ARG . 18828 1 47 . GLN . 18828 1 48 . SER . 18828 1 49 . GLY . 18828 1 50 . THR . 18828 1 51 . THR . 18828 1 52 . PRO . 18828 1 53 . GLY . 18828 1 54 . TYR . 18828 1 55 . SER . 18828 1 56 . TYR . 18828 1 57 . SER . 18828 1 58 . ALA . 18828 1 59 . ALA . 18828 1 60 . ASN . 18828 1 61 . LYS . 18828 1 62 . SER . 18828 1 63 . MET . 18828 1 64 . ALA . 18828 1 65 . VAL . 18828 1 66 . ASN . 18828 1 67 . TRP . 18828 1 68 . GLU . 18828 1 69 . GLU . 18828 1 70 . LYS . 18828 1 71 . THR . 18828 1 72 . LEU . 18828 1 73 . TYR . 18828 1 74 . ASP . 18828 1 75 . TYR . 18828 1 76 . LEU . 18828 1 77 . LEU . 18828 1 78 . ASN . 18828 1 79 . PRO . 18828 1 80 . LYS . 18828 1 81 . LYS . 18828 1 82 . TYR . 18828 1 83 . ILE . 18828 1 84 . PRO . 18828 1 85 . GLY . 18828 1 86 . THR . 18828 1 87 . LYS . 18828 1 88 . MET . 18828 1 89 . VAL . 18828 1 90 . PHE . 18828 1 91 . PRO . 18828 1 92 . GLY . 18828 1 93 . LEU . 18828 1 94 . LYS . 18828 1 95 . LYS . 18828 1 96 . PRO . 18828 1 97 . GLN . 18828 1 98 . ASP . 18828 1 99 . ARG . 18828 1 100 . ALA . 18828 1 101 . ASP . 18828 1 102 . LEU . 18828 1 103 . ILE . 18828 1 104 . ALA . 18828 1 105 . TYR . 18828 1 106 . LEU . 18828 1 107 . LYS . 18828 1 108 . GLU . 18828 1 109 . GLY . 18828 1 110 . THR . 18828 1 111 . ALA . 18828 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18828 1 . SER 2 2 18828 1 . PHE 3 3 18828 1 . ASP 4 4 18828 1 . GLU 5 5 18828 1 . ALA 6 6 18828 1 . PRO 7 7 18828 1 . PRO 8 8 18828 1 . GLY 9 9 18828 1 . ASN 10 10 18828 1 . PRO 11 11 18828 1 . LYS 12 12 18828 1 . ALA 13 13 18828 1 . GLY 14 14 18828 1 . GLU 15 15 18828 1 . LYS 16 16 18828 1 . ILE 17 17 18828 1 . PHE 18 18 18828 1 . ARG 19 19 18828 1 . THR 20 20 18828 1 . LYS 21 21 18828 1 . CYS 22 22 18828 1 . ALA 23 23 18828 1 . GLN 24 24 18828 1 . CYS 25 25 18828 1 . HIS 26 26 18828 1 . THR 27 27 18828 1 . VAL 28 28 18828 1 . GLU 29 29 18828 1 . LYS 30 30 18828 1 . GLY 31 31 18828 1 . ALA 32 32 18828 1 . GLY 33 33 18828 1 . HIS 34 34 18828 1 . LYS 35 35 18828 1 . GLN 36 36 18828 1 . GLY 37 37 18828 1 . PRO 38 38 18828 1 . ASN 39 39 18828 1 . LEU 40 40 18828 1 . ASN 41 41 18828 1 . GLY 42 42 18828 1 . LEU 43 43 18828 1 . PHE 44 44 18828 1 . GLY 45 45 18828 1 . ARG 46 46 18828 1 . GLN 47 47 18828 1 . SER 48 48 18828 1 . GLY 49 49 18828 1 . THR 50 50 18828 1 . THR 51 51 18828 1 . PRO 52 52 18828 1 . GLY 53 53 18828 1 . TYR 54 54 18828 1 . SER 55 55 18828 1 . TYR 56 56 18828 1 . SER 57 57 18828 1 . ALA 58 58 18828 1 . ALA 59 59 18828 1 . ASN 60 60 18828 1 . LYS 61 61 18828 1 . SER 62 62 18828 1 . MET 63 63 18828 1 . ALA 64 64 18828 1 . VAL 65 65 18828 1 . ASN 66 66 18828 1 . TRP 67 67 18828 1 . GLU 68 68 18828 1 . GLU 69 69 18828 1 . LYS 70 70 18828 1 . THR 71 71 18828 1 . LEU 72 72 18828 1 . TYR 73 73 18828 1 . ASP 74 74 18828 1 . TYR 75 75 18828 1 . LEU 76 76 18828 1 . LEU 77 77 18828 1 . ASN 78 78 18828 1 . PRO 79 79 18828 1 . LYS 80 80 18828 1 . LYS 81 81 18828 1 . TYR 82 82 18828 1 . ILE 83 83 18828 1 . PRO 84 84 18828 1 . GLY 85 85 18828 1 . THR 86 86 18828 1 . LYS 87 87 18828 1 . MET 88 88 18828 1 . VAL 89 89 18828 1 . PHE 90 90 18828 1 . PRO 91 91 18828 1 . GLY 92 92 18828 1 . LEU 93 93 18828 1 . LYS 94 94 18828 1 . LYS 95 95 18828 1 . PRO 96 96 18828 1 . GLN 97 97 18828 1 . ASP 98 98 18828 1 . ARG 99 99 18828 1 . ALA 100 100 18828 1 . ASP 101 101 18828 1 . LEU 102 102 18828 1 . ILE 103 103 18828 1 . ALA 104 104 18828 1 . TYR 105 105 18828 1 . LEU 106 106 18828 1 . LYS 107 107 18828 1 . GLU 108 108 18828 1 . GLY 109 109 18828 1 . THR 110 110 18828 1 . ALA 111 111 18828 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 18828 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 618.503 _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 'HEME C' BMRB 18828 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 18828 2 HEC 'Three letter code' 18828 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 HEC $chem_comp_HEC 18828 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HEC C1A 18828 2 2 1 HEC C1B 18828 2 3 1 HEC C1C 18828 2 4 1 HEC C1D 18828 2 5 1 HEC C2A 18828 2 6 1 HEC C2B 18828 2 7 1 HEC C2C 18828 2 8 1 HEC C2D 18828 2 9 1 HEC C3A 18828 2 10 1 HEC C3B 18828 2 11 1 HEC C3C 18828 2 12 1 HEC C3D 18828 2 13 1 HEC C4A 18828 2 14 1 HEC C4B 18828 2 15 1 HEC C4C 18828 2 16 1 HEC C4D 18828 2 17 1 HEC CAA 18828 2 18 1 HEC CAB 18828 2 19 1 HEC CAC 18828 2 20 1 HEC CAD 18828 2 21 1 HEC CBA 18828 2 22 1 HEC CBB 18828 2 23 1 HEC CBC 18828 2 24 1 HEC CBD 18828 2 25 1 HEC CGA 18828 2 26 1 HEC CGD 18828 2 27 1 HEC CHA 18828 2 28 1 HEC CHB 18828 2 29 1 HEC CHC 18828 2 30 1 HEC CHD 18828 2 31 1 HEC CMA 18828 2 32 1 HEC CMB 18828 2 33 1 HEC CMC 18828 2 34 1 HEC CMD 18828 2 35 1 HEC FE 18828 2 36 1 HEC H2A 18828 2 37 1 HEC H2D 18828 2 38 1 HEC HAA1 18828 2 39 1 HEC HAA2 18828 2 40 1 HEC HAB 18828 2 41 1 HEC HAC 18828 2 42 1 HEC HAD1 18828 2 43 1 HEC HAD2 18828 2 44 1 HEC HBA1 18828 2 45 1 HEC HBA2 18828 2 46 1 HEC HBB1 18828 2 47 1 HEC HBB2 18828 2 48 1 HEC HBB3 18828 2 49 1 HEC HBC1 18828 2 50 1 HEC HBC2 18828 2 51 1 HEC HBC3 18828 2 52 1 HEC HBD1 18828 2 53 1 HEC HBD2 18828 2 54 1 HEC HHA 18828 2 55 1 HEC HHB 18828 2 56 1 HEC HHC 18828 2 57 1 HEC HHD 18828 2 58 1 HEC HMA1 18828 2 59 1 HEC HMA2 18828 2 60 1 HEC HMA3 18828 2 61 1 HEC HMB1 18828 2 62 1 HEC HMB2 18828 2 63 1 HEC HMB3 18828 2 64 1 HEC HMC1 18828 2 65 1 HEC HMC2 18828 2 66 1 HEC HMC3 18828 2 67 1 HEC HMD1 18828 2 68 1 HEC HMD2 18828 2 69 1 HEC HMD3 18828 2 70 1 HEC NA 18828 2 71 1 HEC NB 18828 2 72 1 HEC NC 18828 2 73 1 HEC ND 18828 2 74 1 HEC O1A 18828 2 75 1 HEC O1D 18828 2 76 1 HEC O2A 18828 2 77 1 HEC O2D 18828 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 18828 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cytochrome_c_peptide . 3702 organism . 'Arabidopsis thaliana' 'thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . 18828 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 18828 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cytochrome_c_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBTR_AtCc . . . . . . 18828 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 18828 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 18828 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18828 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 18828 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 18828 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 18828 HEC InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 18828 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 18828 HEC 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'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 18828 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 18828 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 18828 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 18828 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 18828 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 18828 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 18828 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 18828 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 18828 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 18828 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 18828 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 18828 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 18828 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 18828 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 18828 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 18828 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 18828 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 18828 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 18828 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 18828 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 18828 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 18828 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 18828 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 18828 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 18828 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 18828 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 18828 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 18828 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 18828 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 18828 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 18828 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 18828 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 18828 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 18828 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 18828 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 18828 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 18828 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 18828 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 18828 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 18828 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 18828 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 18828 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 18828 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 18828 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 18828 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 18828 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 18828 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 18828 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 18828 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 18828 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 18828 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 18828 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 18828 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 18828 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 18828 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 18828 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 18828 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 18828 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 18828 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 18828 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 18828 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 18828 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 18828 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 18828 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 18828 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 18828 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 18828 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 18828 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 18828 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 18828 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 18828 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 18828 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 18828 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 18828 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 18828 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 18828 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 18828 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 18828 HEC 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 FE NA no N 1 . 18828 HEC 2 . SING FE NB no N 2 . 18828 HEC 3 . SING FE NC no N 3 . 18828 HEC 4 . SING FE ND no N 4 . 18828 HEC 5 . DOUB CHA C1A no N 5 . 18828 HEC 6 . SING CHA C4D no N 6 . 18828 HEC 7 . SING CHA HHA no N 7 . 18828 HEC 8 . DOUB CHB C4A no N 8 . 18828 HEC 9 . SING CHB C1B no N 9 . 18828 HEC 10 . SING CHB HHB no N 10 . 18828 HEC 11 . DOUB CHC C4B no N 11 . 18828 HEC 12 . SING CHC C1C no N 12 . 18828 HEC 13 . SING CHC HHC no N 13 . 18828 HEC 14 . DOUB CHD C4C no N 14 . 18828 HEC 15 . SING CHD C1D no N 15 . 18828 HEC 16 . SING CHD HHD no N 16 . 18828 HEC 17 . SING NA C1A yes N 17 . 18828 HEC 18 . SING NA C4A yes N 18 . 18828 HEC 19 . SING C1A C2A yes N 19 . 18828 HEC 20 . DOUB C2A C3A yes N 20 . 18828 HEC 21 . SING C2A CAA no N 21 . 18828 HEC 22 . SING C3A C4A yes N 22 . 18828 HEC 23 . SING C3A CMA no N 23 . 18828 HEC 24 . SING CMA HMA1 no N 24 . 18828 HEC 25 . SING CMA HMA2 no N 25 . 18828 HEC 26 . SING CMA HMA3 no N 26 . 18828 HEC 27 . SING CAA CBA no N 27 . 18828 HEC 28 . SING CAA HAA1 no N 28 . 18828 HEC 29 . SING CAA HAA2 no N 29 . 18828 HEC 30 . SING CBA CGA no N 30 . 18828 HEC 31 . SING CBA HBA1 no N 31 . 18828 HEC 32 . SING CBA HBA2 no N 32 . 18828 HEC 33 . DOUB CGA O1A no N 33 . 18828 HEC 34 . SING CGA O2A no N 34 . 18828 HEC 35 . SING O2A H2A no N 35 . 18828 HEC 36 . SING NB C1B yes N 36 . 18828 HEC 37 . SING NB C4B yes N 37 . 18828 HEC 38 . DOUB C1B C2B yes N 38 . 18828 HEC 39 . SING C2B C3B yes N 39 . 18828 HEC 40 . SING C2B CMB no N 40 . 18828 HEC 41 . SING C3B C4B yes N 41 . 18828 HEC 42 . DOUB C3B CAB no E 42 . 18828 HEC 43 . SING CMB HMB1 no N 43 . 18828 HEC 44 . SING CMB HMB2 no N 44 . 18828 HEC 45 . SING CMB HMB3 no N 45 . 18828 HEC 46 . SING CAB CBB no N 46 . 18828 HEC 47 . SING CAB HAB no N 47 . 18828 HEC 48 . SING CBB HBB1 no N 48 . 18828 HEC 49 . SING CBB HBB2 no N 49 . 18828 HEC 50 . SING CBB HBB3 no N 50 . 18828 HEC 51 . SING NC C1C yes N 51 . 18828 HEC 52 . SING NC C4C yes N 52 . 18828 HEC 53 . DOUB C1C C2C yes N 53 . 18828 HEC 54 . SING C2C C3C yes N 54 . 18828 HEC 55 . SING C2C CMC no N 55 . 18828 HEC 56 . SING C3C C4C yes N 56 . 18828 HEC 57 . DOUB C3C CAC no E 57 . 18828 HEC 58 . SING CMC HMC1 no N 58 . 18828 HEC 59 . SING CMC HMC2 no N 59 . 18828 HEC 60 . SING CMC HMC3 no N 60 . 18828 HEC 61 . SING CAC CBC no N 61 . 18828 HEC 62 . SING CAC HAC no N 62 . 18828 HEC 63 . SING CBC HBC1 no N 63 . 18828 HEC 64 . SING CBC HBC2 no N 64 . 18828 HEC 65 . SING CBC HBC3 no N 65 . 18828 HEC 66 . SING ND C1D yes N 66 . 18828 HEC 67 . SING ND C4D yes N 67 . 18828 HEC 68 . DOUB C1D C2D yes N 68 . 18828 HEC 69 . SING C2D C3D yes N 69 . 18828 HEC 70 . SING C2D CMD no N 70 . 18828 HEC 71 . DOUB C3D C4D yes N 71 . 18828 HEC 72 . SING C3D CAD no N 72 . 18828 HEC 73 . SING CMD HMD1 no N 73 . 18828 HEC 74 . SING CMD HMD2 no N 74 . 18828 HEC 75 . SING CMD HMD3 no N 75 . 18828 HEC 76 . SING CAD CBD no N 76 . 18828 HEC 77 . SING CAD HAD1 no N 77 . 18828 HEC 78 . SING CAD HAD2 no N 78 . 18828 HEC 79 . SING CBD CGD no N 79 . 18828 HEC 80 . SING CBD HBD1 no N 80 . 18828 HEC 81 . SING CBD HBD2 no N 81 . 18828 HEC 82 . DOUB CGD O1D no N 82 . 18828 HEC 83 . SING CGD O2D no N 83 . 18828 HEC 84 . SING O2D H2D no N 84 . 18828 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AtCc_sample _Sample.Sf_category sample _Sample.Sf_framecode AtCc_sample _Sample.Entry_ID 18828 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 polymer '[U-99% 15N]' 1 $assembly . . . . 2 . . mM . . . . 18828 1 2 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 18828 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18828 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18828 1 stop_ save_ ####################### # Sample conditions # ####################### save_AtCc_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode AtCc_cond _Sample_condition_list.Entry_ID 18828 _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' 0.05 . M 18828 1 pH 6.0 . pH 18828 1 pressure 1 . atm 18828 1 temperature 298 . K 18828 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18828 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18828 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18828 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18828 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18828 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18828 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18828 _Software.ID 3 _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' . . 18828 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18828 3 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 18828 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18828 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18828 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 18828 _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 $AtCc_sample isotropic . . 1 $AtCc_cond . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18828 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $AtCc_sample isotropic . . 1 $AtCc_cond . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18828 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $AtCc_sample isotropic . . 1 $AtCc_cond . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18828 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 18828 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1.0 . . . . . . . . . 18828 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 18828 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 18828 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $AtCc_cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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' . . . 18828 1 2 '3D 1H-15N NOESY' . . . 18828 1 3 '3D 1H-15N TOCSY' . . . 18828 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 PHE H H 1 8.823 0.001 . 1 . . . . 3 PHE H . 18828 1 2 . 1 1 3 3 PHE N N 15 121.960 0.001 . 1 . . . . 3 PHE N . 18828 1 3 . 1 1 4 4 ASP H H 1 7.889 0.001 . 1 . . . . 4 ASP H . 18828 1 4 . 1 1 4 4 ASP N N 15 118.261 0.001 . 1 . . . . 4 ASP N . 18828 1 5 . 1 1 5 5 GLU H H 1 7.343 0.001 . 1 . . . . 5 GLU H . 18828 1 6 . 1 1 5 5 GLU N N 15 116.346 0.001 . 1 . . . . 5 GLU N . 18828 1 7 . 1 1 6 6 ALA H H 1 7.301 0.001 . 1 . . . . 6 ALA H . 18828 1 8 . 1 1 6 6 ALA N N 15 125.155 0.001 . 1 . . . . 6 ALA N . 18828 1 9 . 1 1 9 9 GLY H H 1 8.592 0.001 . 1 . . . . 9 GLY H . 18828 1 10 . 1 1 9 9 GLY N N 15 110.759 0.001 . 1 . . . . 9 GLY N . 18828 1 11 . 1 1 10 10 ASN H H 1 10.166 0.001 . 1 . . . . 10 ASN H . 18828 1 12 . 1 1 10 10 ASN HD21 H 1 7.104 0.001 . 1 . . . . 10 ASN HD21 . 18828 1 13 . 1 1 10 10 ASN HD22 H 1 7.903 0.001 . 1 . . . . 10 ASN HD22 . 18828 1 14 . 1 1 10 10 ASN N N 15 124.108 0.001 . 1 . . . . 10 ASN N . 18828 1 15 . 1 1 10 10 ASN ND2 N 15 114.007 0.005 . 1 . . . . 10 ASN ND2 . 18828 1 16 . 1 1 12 12 LYS H H 1 7.839 0.001 . 1 . . . . 12 LYS H . 18828 1 17 . 1 1 12 12 LYS N N 15 119.662 0.001 . 1 . . . . 12 LYS N . 18828 1 18 . 1 1 13 13 ALA H H 1 7.098 0.001 . 1 . . . . 13 ALA H . 18828 1 19 . 1 1 13 13 ALA N N 15 122.999 0.001 . 1 . . . . 13 ALA N . 18828 1 20 . 1 1 14 14 GLY H H 1 8.518 0.001 . 1 . . . . 14 GLY H . 18828 1 21 . 1 1 14 14 GLY N N 15 106.441 0.001 . 1 . . . . 14 GLY N . 18828 1 22 . 1 1 15 15 GLU H H 1 7.988 0.001 . 1 . . . . 15 GLU H . 18828 1 23 . 1 1 15 15 GLU N N 15 124.686 0.001 . 1 . . . . 15 GLU N . 18828 1 24 . 1 1 16 16 LYS H H 1 6.744 0.001 . 1 . . . . 16 LYS H . 18828 1 25 . 1 1 16 16 LYS N N 15 117.355 0.001 . 1 . . . . 16 LYS N . 18828 1 26 . 1 1 17 17 ILE H H 1 7.468 0.001 . 1 . . . . 17 ILE H . 18828 1 27 . 1 1 17 17 ILE N N 15 120.342 0.001 . 1 . . . . 17 ILE N . 18828 1 28 . 1 1 18 18 PHE H H 1 8.789 0.001 . 1 . . . . 18 PHE H . 18828 1 29 . 1 1 18 18 PHE N N 15 121.409 0.001 . 1 . . . . 18 PHE N . 18828 1 30 . 1 1 19 19 ARG H H 1 8.667 0.001 . 1 . . . . 19 ARG H . 18828 1 31 . 1 1 19 19 ARG N N 15 118.614 0.001 . 1 . . . . 19 ARG N . 18828 1 32 . 1 1 20 20 THR H H 1 7.736 0.001 . 1 . . . . 20 THR H . 18828 1 33 . 1 1 20 20 THR N N 15 108.909 0.001 . 1 . . . . 20 THR N . 18828 1 34 . 1 1 21 21 LYS H H 1 8.840 0.001 . 1 . . . . 21 LYS H . 18828 1 35 . 1 1 21 21 LYS N N 15 117.805 0.001 . 1 . . . . 21 LYS N . 18828 1 36 . 1 1 22 22 CYS H H 1 8.013 0.001 . 1 . . . . 22 CYS H . 18828 1 37 . 1 1 22 22 CYS N N 15 115.392 0.001 . 1 . . . . 22 CYS N . 18828 1 38 . 1 1 23 23 ALA H H 1 7.291 0.001 . 1 . . . . 23 ALA H . 18828 1 39 . 1 1 23 23 ALA N N 15 120.944 0.001 . 1 . . . . 23 ALA N . 18828 1 40 . 1 1 24 24 GLN H H 1 8.818 0.001 . 1 . . . . 24 GLN H . 18828 1 41 . 1 1 24 24 GLN HE21 H 1 6.937 0.001 . 1 . . . . 24 GLN HE21 . 18828 1 42 . 1 1 24 24 GLN HE22 H 1 7.578 0.001 . 1 . . . . 24 GLN HE22 . 18828 1 43 . 1 1 24 24 GLN N N 15 115.860 0.001 . 1 . . . . 24 GLN N . 18828 1 44 . 1 1 24 24 GLN NE2 N 15 111.441 0.004 . 1 . . . . 24 GLN NE2 . 18828 1 45 . 1 1 25 25 CYS H H 1 6.789 0.001 . 1 . . . . 25 CYS H . 18828 1 46 . 1 1 25 25 CYS N N 15 113.172 0.001 . 1 . . . . 25 CYS N . 18828 1 47 . 1 1 26 26 HIS H H 1 6.256 0.001 . 1 . . . . 26 HIS H . 18828 1 48 . 1 1 26 26 HIS HD1 H 1 9.492 0.001 . 1 . . . . 26 HIS HD1 . 18828 1 49 . 1 1 26 26 HIS N N 15 113.816 0.001 . 1 . . . . 26 HIS N . 18828 1 50 . 1 1 26 26 HIS ND1 N 15 129.797 0.001 . 1 . . . . 26 HIS ND1 . 18828 1 51 . 1 1 27 27 THR H H 1 7.234 0.001 . 1 . . . . 27 THR H . 18828 1 52 . 1 1 27 27 THR N N 15 109.480 0.001 . 1 . . . . 27 THR N . 18828 1 53 . 1 1 28 28 VAL H H 1 7.763 0.001 . 1 . . . . 28 VAL H . 18828 1 54 . 1 1 28 28 VAL N N 15 111.233 0.001 . 1 . . . . 28 VAL N . 18828 1 55 . 1 1 29 29 GLU H H 1 8.107 0.001 . 1 . . . . 29 GLU H . 18828 1 56 . 1 1 29 29 GLU N N 15 120.358 0.001 . 1 . . . . 29 GLU N . 18828 1 57 . 1 1 30 30 LYS H H 1 8.924 0.001 . 1 . . . . 30 LYS H . 18828 1 58 . 1 1 30 30 LYS N N 15 127.085 0.001 . 1 . . . . 30 LYS N . 18828 1 59 . 1 1 31 31 GLY H H 1 9.057 0.001 . 1 . . . . 31 GLY H . 18828 1 60 . 1 1 31 31 GLY N N 15 115.424 0.001 . 1 . . . . 31 GLY N . 18828 1 61 . 1 1 32 32 ALA H H 1 7.084 0.001 . 1 . . . . 32 ALA H . 18828 1 62 . 1 1 32 32 ALA N N 15 120.697 0.001 . 1 . . . . 32 ALA N . 18828 1 63 . 1 1 33 33 GLY H H 1 8.085 0.001 . 1 . . . . 33 GLY H . 18828 1 64 . 1 1 33 33 GLY N N 15 105.141 0.001 . 1 . . . . 33 GLY N . 18828 1 65 . 1 1 34 34 HIS H H 1 8.198 0.001 . 1 . . . . 34 HIS H . 18828 1 66 . 1 1 34 34 HIS N N 15 119.674 0.001 . 1 . . . . 34 HIS N . 18828 1 67 . 1 1 35 35 LYS H H 1 7.556 0.001 . 1 . . . . 35 LYS H . 18828 1 68 . 1 1 35 35 LYS N N 15 125.179 0.001 . 1 . . . . 35 LYS N . 18828 1 69 . 1 1 36 36 GLN H H 1 8.272 0.001 . 1 . . . . 36 GLN H . 18828 1 70 . 1 1 36 36 GLN HE21 H 1 7.155 0.001 . 1 . . . . 36 GLN HE21 . 18828 1 71 . 1 1 36 36 GLN HE22 H 1 7.724 0.001 . 1 . . . . 36 GLN HE22 . 18828 1 72 . 1 1 36 36 GLN N N 15 122.946 0.001 . 1 . . . . 36 GLN N . 18828 1 73 . 1 1 36 36 GLN NE2 N 15 111.240 0.001 . 1 . . . . 36 GLN NE2 . 18828 1 74 . 1 1 37 37 GLY H H 1 7.647 0.001 . 1 . . . . 37 GLY H . 18828 1 75 . 1 1 37 37 GLY N N 15 104.501 0.001 . 1 . . . . 37 GLY N . 18828 1 76 . 1 1 39 39 ASN H H 1 10.862 0.001 . 1 . . . . 39 ASN H . 18828 1 77 . 1 1 39 39 ASN HD21 H 1 7.101 0.001 . 1 . . . . 39 ASN HD21 . 18828 1 78 . 1 1 39 39 ASN HD22 H 1 7.671 0.001 . 1 . . . . 39 ASN HD22 . 18828 1 79 . 1 1 39 39 ASN N N 15 124.542 0.001 . 1 . . . . 39 ASN N . 18828 1 80 . 1 1 39 39 ASN ND2 N 15 115.206 0.004 . 1 . . . . 39 ASN ND2 . 18828 1 81 . 1 1 40 40 LEU H H 1 8.080 0.001 . 1 . . . . 40 LEU H . 18828 1 82 . 1 1 40 40 LEU N N 15 122.870 0.001 . 1 . . . . 40 LEU N . 18828 1 83 . 1 1 41 41 ASN H H 1 7.750 0.001 . 1 . . . . 41 ASN H . 18828 1 84 . 1 1 41 41 ASN HD21 H 1 6.858 0.001 . 1 . . . . 41 ASN HD21 . 18828 1 85 . 1 1 41 41 ASN HD22 H 1 7.742 0.001 . 1 . . . . 41 ASN HD22 . 18828 1 86 . 1 1 41 41 ASN N N 15 119.715 0.001 . 1 . . . . 41 ASN N . 18828 1 87 . 1 1 41 41 ASN ND2 N 15 112.930 0.008 . 1 . . . . 41 ASN ND2 . 18828 1 88 . 1 1 42 42 GLY H H 1 9.763 0.001 . 1 . . . . 42 GLY H . 18828 1 89 . 1 1 42 42 GLY N N 15 115.383 0.001 . 1 . . . . 42 GLY N . 18828 1 90 . 1 1 43 43 LEU H H 1 7.055 0.001 . 1 . . . . 43 LEU H . 18828 1 91 . 1 1 43 43 LEU N N 15 117.700 0.001 . 1 . . . . 43 LEU N . 18828 1 92 . 1 1 44 44 PHE H H 1 8.287 0.001 . 1 . . . . 44 PHE H . 18828 1 93 . 1 1 44 44 PHE N N 15 113.030 0.001 . 1 . . . . 44 PHE N . 18828 1 94 . 1 1 45 45 GLY H H 1 9.374 0.001 . 1 . . . . 45 GLY H . 18828 1 95 . 1 1 45 45 GLY N N 15 114.443 0.001 . 1 . . . . 45 GLY N . 18828 1 96 . 1 1 46 46 ARG H H 1 8.191 0.001 . 1 . . . . 46 ARG H . 18828 1 97 . 1 1 46 46 ARG HE H 1 6.954 0.001 . 1 . . . . 46 ARG HE . 18828 1 98 . 1 1 46 46 ARG N N 15 123.275 0.001 . 1 . . . . 46 ARG N . 18828 1 99 . 1 1 46 46 ARG NE N 15 121.139 0.001 . 1 . . . . 46 ARG NE . 18828 1 100 . 1 1 47 47 GLN H H 1 8.419 0.001 . 1 . . . . 47 GLN H . 18828 1 101 . 1 1 47 47 GLN HE21 H 1 6.813 0.001 . 1 . . . . 47 GLN HE21 . 18828 1 102 . 1 1 47 47 GLN HE22 H 1 7.714 0.001 . 1 . . . . 47 GLN HE22 . 18828 1 103 . 1 1 47 47 GLN N N 15 123.859 0.001 . 1 . . . . 47 GLN N . 18828 1 104 . 1 1 47 47 GLN NE2 N 15 113.813 0.004 . 1 . . . . 47 GLN NE2 . 18828 1 105 . 1 1 48 48 SER H H 1 8.608 0.001 . 1 . . . . 48 SER H . 18828 1 106 . 1 1 48 48 SER N N 15 129.167 0.001 . 1 . . . . 48 SER N . 18828 1 107 . 1 1 49 49 GLY H H 1 7.671 0.001 . 1 . . . . 49 GLY H . 18828 1 108 . 1 1 49 49 GLY N N 15 103.843 0.001 . 1 . . . . 49 GLY N . 18828 1 109 . 1 1 50 50 THR H H 1 7.534 0.001 . 1 . . . . 50 THR H . 18828 1 110 . 1 1 50 50 THR N N 15 113.113 0.001 . 1 . . . . 50 THR N . 18828 1 111 . 1 1 51 51 THR H H 1 7.891 0.001 . 1 . . . . 51 THR H . 18828 1 112 . 1 1 51 51 THR N N 15 123.899 0.001 . 1 . . . . 51 THR N . 18828 1 113 . 1 1 53 53 GLY H H 1 8.947 0.001 . 1 . . . . 53 GLY H . 18828 1 114 . 1 1 53 53 GLY N N 15 110.195 0.001 . 1 . . . . 53 GLY N . 18828 1 115 . 1 1 54 54 TYR H H 1 6.988 0.001 . 1 . . . . 54 TYR H . 18828 1 116 . 1 1 54 54 TYR N N 15 119.351 0.001 . 1 . . . . 54 TYR N . 18828 1 117 . 1 1 55 55 SER H H 1 7.144 0.001 . 1 . . . . 55 SER H . 18828 1 118 . 1 1 55 55 SER N N 15 123.280 0.001 . 1 . . . . 55 SER N . 18828 1 119 . 1 1 56 56 TYR H H 1 8.088 0.001 . 1 . . . . 56 TYR H . 18828 1 120 . 1 1 56 56 TYR N N 15 125.725 0.001 . 1 . . . . 56 TYR N . 18828 1 121 . 1 1 57 57 SER H H 1 10.898 0.001 . 1 . . . . 57 SER H . 18828 1 122 . 1 1 57 57 SER N N 15 118.911 0.001 . 1 . . . . 57 SER N . 18828 1 123 . 1 1 58 58 ALA H H 1 8.842 0.001 . 1 . . . . 58 ALA H . 18828 1 124 . 1 1 58 58 ALA N N 15 123.986 0.001 . 1 . . . . 58 ALA N . 18828 1 125 . 1 1 59 59 ALA H H 1 8.028 0.001 . 1 . . . . 59 ALA H . 18828 1 126 . 1 1 59 59 ALA N N 15 119.436 0.001 . 1 . . . . 59 ALA N . 18828 1 127 . 1 1 60 60 ASN H H 1 8.346 0.001 . 1 . . . . 60 ASN H . 18828 1 128 . 1 1 60 60 ASN HD21 H 1 7.455 0.001 . 1 . . . . 60 ASN HD21 . 18828 1 129 . 1 1 60 60 ASN HD22 H 1 8.695 0.001 . 1 . . . . 60 ASN HD22 . 18828 1 130 . 1 1 60 60 ASN N N 15 118.629 0.001 . 1 . . . . 60 ASN N . 18828 1 131 . 1 1 60 60 ASN ND2 N 15 107.218 0.001 . 1 . . . . 60 ASN ND2 . 18828 1 132 . 1 1 61 61 LYS H H 1 7.765 0.001 . 1 . . . . 61 LYS H . 18828 1 133 . 1 1 61 61 LYS N N 15 117.955 0.001 . 1 . . . . 61 LYS N . 18828 1 134 . 1 1 62 62 SER H H 1 8.599 0.001 . 1 . . . . 62 SER H . 18828 1 135 . 1 1 62 62 SER N N 15 113.957 0.001 . 1 . . . . 62 SER N . 18828 1 136 . 1 1 63 63 MET H H 1 7.513 0.001 . 1 . . . . 63 MET H . 18828 1 137 . 1 1 63 63 MET N N 15 120.042 0.001 . 1 . . . . 63 MET N . 18828 1 138 . 1 1 64 64 ALA H H 1 6.949 0.001 . 1 . . . . 64 ALA H . 18828 1 139 . 1 1 64 64 ALA N N 15 118.102 0.001 . 1 . . . . 64 ALA N . 18828 1 140 . 1 1 65 65 VAL H H 1 7.732 0.001 . 1 . . . . 65 VAL H . 18828 1 141 . 1 1 65 65 VAL N N 15 117.485 0.001 . 1 . . . . 65 VAL N . 18828 1 142 . 1 1 66 66 ASN H H 1 8.479 0.001 . 1 . . . . 66 ASN H . 18828 1 143 . 1 1 66 66 ASN HD21 H 1 6.718 0.001 . 1 . . . . 66 ASN HD21 . 18828 1 144 . 1 1 66 66 ASN HD22 H 1 7.278 0.001 . 1 . . . . 66 ASN HD22 . 18828 1 145 . 1 1 66 66 ASN N N 15 125.014 0.001 . 1 . . . . 66 ASN N . 18828 1 146 . 1 1 66 66 ASN ND2 N 15 112.162 0.003 . 1 . . . . 66 ASN ND2 . 18828 1 147 . 1 1 67 67 TRP H H 1 9.826 0.001 . 1 . . . . 67 TRP H . 18828 1 148 . 1 1 67 67 TRP HE1 H 1 9.619 0.001 . 1 . . . . 67 TRP HE1 . 18828 1 149 . 1 1 67 67 TRP N N 15 128.100 0.001 . 1 . . . . 67 TRP N . 18828 1 150 . 1 1 67 67 TRP NE1 N 15 125.481 0.001 . 1 . . . . 67 TRP NE1 . 18828 1 151 . 1 1 68 68 GLU H H 1 7.986 0.001 . 1 . . . . 68 GLU H . 18828 1 152 . 1 1 68 68 GLU N N 15 118.330 0.001 . 1 . . . . 68 GLU N . 18828 1 153 . 1 1 69 69 GLU H H 1 10.624 0.001 . 1 . . . . 69 GLU H . 18828 1 154 . 1 1 69 69 GLU N N 15 122.306 0.001 . 1 . . . . 69 GLU N . 18828 1 155 . 1 1 70 70 LYS H H 1 8.750 0.001 . 1 . . . . 70 LYS H . 18828 1 156 . 1 1 70 70 LYS N N 15 113.872 0.001 . 1 . . . . 70 LYS N . 18828 1 157 . 1 1 71 71 THR H H 1 7.318 0.001 . 1 . . . . 71 THR H . 18828 1 158 . 1 1 71 71 THR N N 15 108.998 0.001 . 1 . . . . 71 THR N . 18828 1 159 . 1 1 72 72 LEU H H 1 8.775 0.001 . 1 . . . . 72 LEU H . 18828 1 160 . 1 1 72 72 LEU N N 15 121.861 0.001 . 1 . . . . 72 LEU N . 18828 1 161 . 1 1 73 73 TYR H H 1 8.297 0.001 . 1 . . . . 73 TYR H . 18828 1 162 . 1 1 73 73 TYR N N 15 119.521 0.001 . 1 . . . . 73 TYR N . 18828 1 163 . 1 1 74 74 ASP H H 1 6.946 0.001 . 1 . . . . 74 ASP H . 18828 1 164 . 1 1 74 74 ASP N N 15 117.056 0.001 . 1 . . . . 74 ASP N . 18828 1 165 . 1 1 75 75 TYR H H 1 8.181 0.001 . 1 . . . . 75 TYR H . 18828 1 166 . 1 1 75 75 TYR N N 15 122.818 0.001 . 1 . . . . 75 TYR N . 18828 1 167 . 1 1 76 76 LEU H H 1 8.066 0.001 . 1 . . . . 76 LEU H . 18828 1 168 . 1 1 76 76 LEU N N 15 110.802 0.001 . 1 . . . . 76 LEU N . 18828 1 169 . 1 1 77 77 LEU H H 1 6.478 0.001 . 1 . . . . 77 LEU H . 18828 1 170 . 1 1 77 77 LEU N N 15 119.352 0.001 . 1 . . . . 77 LEU N . 18828 1 171 . 1 1 78 78 ASN H H 1 5.995 0.001 . 1 . . . . 78 ASN H . 18828 1 172 . 1 1 78 78 ASN HD21 H 1 6.613 0.001 . 1 . . . . 78 ASN HD21 . 18828 1 173 . 1 1 78 78 ASN HD22 H 1 7.484 0.001 . 1 . . . . 78 ASN HD22 . 18828 1 174 . 1 1 78 78 ASN N N 15 105.159 0.001 . 1 . . . . 78 ASN N . 18828 1 175 . 1 1 78 78 ASN ND2 N 15 111.316 0.002 . 1 . . . . 78 ASN ND2 . 18828 1 176 . 1 1 80 80 LYS H H 1 7.497 0.001 . 1 . . . . 80 LYS H . 18828 1 177 . 1 1 80 80 LYS N N 15 113.179 0.001 . 1 . . . . 80 LYS N . 18828 1 178 . 1 1 81 81 LYS H H 1 6.871 0.001 . 1 . . . . 81 LYS H . 18828 1 179 . 1 1 81 81 LYS N N 15 117.569 0.001 . 1 . . . . 81 LYS N . 18828 1 180 . 1 1 82 82 TYR H H 1 7.416 0.001 . 1 . . . . 82 TYR H . 18828 1 181 . 1 1 82 82 TYR N N 15 120.650 0.001 . 1 . . . . 82 TYR N . 18828 1 182 . 1 1 83 83 ILE H H 1 7.956 0.001 . 1 . . . . 83 ILE H . 18828 1 183 . 1 1 83 83 ILE N N 15 112.869 0.001 . 1 . . . . 83 ILE N . 18828 1 184 . 1 1 85 85 GLY H H 1 8.570 0.001 . 1 . . . . 85 GLY H . 18828 1 185 . 1 1 85 85 GLY N N 15 110.965 0.001 . 1 . . . . 85 GLY N . 18828 1 186 . 1 1 86 86 THR H H 1 8.153 0.001 . 1 . . . . 86 THR H . 18828 1 187 . 1 1 86 86 THR N N 15 115.546 0.001 . 1 . . . . 86 THR N . 18828 1 188 . 1 1 87 87 LYS H H 1 8.083 0.001 . 1 . . . . 87 LYS H . 18828 1 189 . 1 1 87 87 LYS N N 15 121.928 0.001 . 1 . . . . 87 LYS N . 18828 1 190 . 1 1 88 88 MET H H 1 7.266 0.001 . 1 . . . . 88 MET H . 18828 1 191 . 1 1 88 88 MET N N 15 123.253 0.001 . 1 . . . . 88 MET N . 18828 1 192 . 1 1 89 89 VAL H H 1 7.339 0.001 . 1 . . . . 89 VAL H . 18828 1 193 . 1 1 89 89 VAL N N 15 128.097 0.001 . 1 . . . . 89 VAL N . 18828 1 194 . 1 1 90 90 PHE H H 1 6.561 0.001 . 1 . . . . 90 PHE H . 18828 1 195 . 1 1 90 90 PHE N N 15 123.897 0.001 . 1 . . . . 90 PHE N . 18828 1 196 . 1 1 93 93 LEU H H 1 8.266 0.001 . 1 . . . . 93 LEU H . 18828 1 197 . 1 1 93 93 LEU N N 15 123.664 0.001 . 1 . . . . 93 LEU N . 18828 1 198 . 1 1 94 94 LYS H H 1 8.305 0.001 . 1 . . . . 94 LYS H . 18828 1 199 . 1 1 94 94 LYS N N 15 122.207 0.001 . 1 . . . . 94 LYS N . 18828 1 200 . 1 1 95 95 LYS H H 1 9.210 0.001 . 1 . . . . 95 LYS H . 18828 1 201 . 1 1 95 95 LYS N N 15 121.897 0.001 . 1 . . . . 95 LYS N . 18828 1 202 . 1 1 97 97 GLN H H 1 8.758 0.001 . 1 . . . . 97 GLN H . 18828 1 203 . 1 1 97 97 GLN HE21 H 1 6.852 0.001 . 1 . . . . 97 GLN HE21 . 18828 1 204 . 1 1 97 97 GLN HE22 H 1 8.627 0.001 . 1 . . . . 97 GLN HE22 . 18828 1 205 . 1 1 97 97 GLN N N 15 114.402 0.001 . 1 . . . . 97 GLN N . 18828 1 206 . 1 1 97 97 GLN NE2 N 15 119.296 0.007 . 1 . . . . 97 GLN NE2 . 18828 1 207 . 1 1 98 98 ASP H H 1 6.553 0.001 . 1 . . . . 98 ASP H . 18828 1 208 . 1 1 98 98 ASP N N 15 115.633 0.001 . 1 . . . . 98 ASP N . 18828 1 209 . 1 1 99 99 ARG H H 1 7.420 0.001 . 1 . . . . 99 ARG H . 18828 1 210 . 1 1 99 99 ARG N N 15 116.756 0.001 . 1 . . . . 99 ARG N . 18828 1 211 . 1 1 100 100 ALA H H 1 9.078 0.001 . 1 . . . . 100 ALA H . 18828 1 212 . 1 1 100 100 ALA N N 15 121.633 0.001 . 1 . . . . 100 ALA N . 18828 1 213 . 1 1 101 101 ASP H H 1 9.014 0.001 . 1 . . . . 101 ASP H . 18828 1 214 . 1 1 101 101 ASP N N 15 121.739 0.001 . 1 . . . . 101 ASP N . 18828 1 215 . 1 1 102 102 LEU H H 1 8.379 0.001 . 1 . . . . 102 LEU H . 18828 1 216 . 1 1 102 102 LEU N N 15 121.426 0.001 . 1 . . . . 102 LEU N . 18828 1 217 . 1 1 103 103 ILE H H 1 8.924 0.001 . 1 . . . . 103 ILE H . 18828 1 218 . 1 1 103 103 ILE N N 15 120.687 0.001 . 1 . . . . 103 ILE N . 18828 1 219 . 1 1 104 104 ALA H H 1 8.113 0.001 . 1 . . . . 104 ALA H . 18828 1 220 . 1 1 104 104 ALA N N 15 121.585 0.001 . 1 . . . . 104 ALA N . 18828 1 221 . 1 1 105 105 TYR H H 1 8.221 0.001 . 1 . . . . 105 TYR H . 18828 1 222 . 1 1 105 105 TYR N N 15 117.374 0.001 . 1 . . . . 105 TYR N . 18828 1 223 . 1 1 106 106 LEU H H 1 9.226 0.001 . 1 . . . . 106 LEU H . 18828 1 224 . 1 1 106 106 LEU N N 15 120.278 0.001 . 1 . . . . 106 LEU N . 18828 1 225 . 1 1 107 107 LYS H H 1 8.501 0.001 . 1 . . . . 107 LYS H . 18828 1 226 . 1 1 107 107 LYS N N 15 123.078 0.001 . 1 . . . . 107 LYS N . 18828 1 227 . 1 1 108 108 GLU H H 1 6.746 0.001 . 1 . . . . 108 GLU H . 18828 1 228 . 1 1 108 108 GLU N N 15 115.299 0.001 . 1 . . . . 108 GLU N . 18828 1 229 . 1 1 109 109 GLY H H 1 8.885 0.001 . 1 . . . . 109 GLY H . 18828 1 230 . 1 1 109 109 GLY N N 15 106.157 0.001 . 1 . . . . 109 GLY N . 18828 1 231 . 1 1 110 110 THR H H 1 7.513 0.001 . 1 . . . . 110 THR H . 18828 1 232 . 1 1 110 110 THR N N 15 106.151 0.001 . 1 . . . . 110 THR N . 18828 1 233 . 1 1 111 111 ALA H H 1 6.597 0.001 . 1 . . . . 111 ALA H . 18828 1 234 . 1 1 111 111 ALA N N 15 129.851 0.001 . 1 . . . . 111 ALA N . 18828 1 stop_ save_