data_5584 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5584 _Entry.Title ; 13C Chemical Shift Assignments of Cu(II) plastocyanin from Synechocystis sp. PCC6803 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-07 _Entry.Accession_date 2002-11-07 _Entry.Last_release_date 2003-04-10 _Entry.Original_release_date 2003-04-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Ioannis Gelis . . . 5584 2 Nikolaos Katsaros . . . 5584 3 Claudio Luchinat . . . 5584 4 Mario Piccioli . . . 5584 5 Luisa Poggi . . . 5584 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5584 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 224 5584 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 . . 2003-04-10 2002-11-07 original author . 5584 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5584 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22469432 _Citation.DOI . _Citation.PubMed_ID 12581200 _Citation.Full_citation . _Citation.Title 'A Simple Protocol to study Blue Copper Proteins by NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 270 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 600 _Citation.Page_last 609 _Citation.Year 2003 _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 Ioannis Gelis . . . 5584 1 2 Nikolaos Katsaros . . . 5584 1 3 Claudio Luchinat . . . 5584 1 4 Mario Piccioli . . . 5584 1 5 Luisa Poggi . . . 5584 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5584 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11456890 _Citation.Full_citation ; Bertini I, Ciurli S, Dikiy A, Fernandez CO, Luchinat C, Safarov N, Shumilin S, The first solution structure of a paramagnetic copper(II) protein: the case of oxidized plastocyanin from the cyanobacterium Synechocystis PCC6803 J Am Chem Soc. 2001 Mar 14, 123(10):2405-13 ; _Citation.Title 'The first solution structure of a paramagnetic copper(II) protein: the case of oxidized plastocyanin from the cyanobacterium Synechocystis PCC6803.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 123 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0002-7863 _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 2405 _Citation.Page_last 2413 _Citation.Year 2001 _Citation.Details ; The NMR solution structure of oxidized plastocyanin from the cyanobacterium Synechocystis PCC6803 is here reported. The protein contains paramagnetic copper(II), whose electronic relaxation times are quite unfavorable for NMR solution studies. The structure has been solved on the basis of 1041 meaningful NOESY cross-peaks, 18 1D NOEs, 26 T(1) values, 96 dihedral angle constraints, and 18 H-bonds. The detection of broad hyperfine-shifted signals and their full assignment allowed the identification of the copper(II) ligands and the determination of the Cu-S-C-H dihedral angle for the coordinated cysteine. The global root-mean-square deviation from the mean structure for the solution structure family is 0.72 +/- 0.14 and 1.16 +/- 0.17 A for backbone and heavy atoms, respectively. The structure is overall quite satisfactory and represents a breakthrough, in that it includes paramagnetic copper proteins among the metalloproteins for which solution structures can be afforded. The comparison with the available X-ray structure of a triple mutant is also performed. ; 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 I. Bertini I. . . 5584 2 2 S. Ciurli S. . . 5584 2 3 A. Dikiy A. . . 5584 2 4 'C. O.' Fernandez C. O. . 5584 2 5 C. Luchinat C. . . 5584 2 6 N. Safarov N. . . 5584 2 7 S. Shumilin S. . . 5584 2 8 'A. J.' Vila A. J. . 5584 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pcn _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pcn _Assembly.Entry_ID 5584 _Assembly.ID 1 _Assembly.Name plastocyanin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5584 1 stop_ 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 'plastocyanin monomer' 1 $pcn . . . native . . . . . 5584 1 2 'copper ion' 2 $CU . . . native . . . . . 5584 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 'metal coordination' single . 1 . 1 CYS 83 83 SG . 2 . 2 CU 1 1 CU . . . . . . . . . . 5584 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PCS . . . . . . 5584 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID plastocyanin system 5584 1 pcn abbreviation 5584 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Electron-transfer protein' 5584 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pcn _Entity.Sf_category entity _Entity.Sf_framecode pcn _Entity.Entry_ID 5584 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Plastocyanin _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 ; ANATVKMGSDSGALVFEPST VTIKAGEEVKWVNNKLSPHN IVFAADGVDADTAAKLSHKG LAFAAGESFTSTFTEPGTYT YYCEPHRGAGMVGKVVVD ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5475 . plasto . . . . . 100.00 98 98.98 100.00 2.29e-63 . . . . 5584 1 2 no PDB 1J5C . "Solution Structure Of Oxidized Paramagnetic Cu(Ii) Plastocyanin From Synechocystis Pcc6803" . . . . . 98.98 98 100.00 100.00 2.03e-63 . . . . 5584 1 3 no PDB 1J5D . "Solution Structure Of Oxidized Paramagnetic Cu(Ii) Plastocyanin From Synechocystis Pcc6803-Minimized Average Structure" . . . . . 100.00 98 100.00 100.00 5.61e-64 . . . . 5584 1 4 no PDB 1JXD . "Solution Structure Of Reduced Cu(i) Plastocyanin From Synechocystis Pcc6803" . . . . . 100.00 98 100.00 100.00 5.61e-64 . . . . 5584 1 5 no PDB 1JXF . "Solution Structure Of Reduced Cu(I) Plastocyanin From Synechocystis Pcc6803" . . . . . 98.98 98 100.00 100.00 2.03e-63 . . . . 5584 1 6 no PDB 1M9W . "Study Of Electrostatic Potential Surface Distribution Using High Resolution Side-Chain Conformation Determined By Nmr" . . . . . 100.00 98 98.98 100.00 2.29e-63 . . . . 5584 1 7 no DBJ BAA10227 . "plastocyanin [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 8 no DBJ BAK51011 . "plastocyanin [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 9 no DBJ BAL30009 . "plastocyanin [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 10 no DBJ BAL33178 . "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 11 no DBJ BAL36347 . "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-P]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 12 no EMBL CAA38038 . "plastocyanin [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 13 no GB AGF52520 . "plastocyanin [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 14 no REF NP_442157 . "plastocyanin [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 15 no REF WP_010873453 . "plasmid stabilization protein [Synechocystis sp. PCC 6803]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 16 no REF YP_005384024 . "plastocyanin [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 17 no REF YP_005387193 . "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-P]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 18 no REF YP_005409900 . "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 19 no SP P21697 . "RecName: Full=Plastocyanin; Flags: Precursor [Synechocystis sp. PCC 6803 substr. Kazusa]" . . . . . 100.00 126 98.98 100.00 7.64e-64 . . . . 5584 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Plastocyanin common 5584 1 pcn abbreviation 5584 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 . 5584 1 2 . ASN . 5584 1 3 . ALA . 5584 1 4 . THR . 5584 1 5 . VAL . 5584 1 6 . LYS . 5584 1 7 . MET . 5584 1 8 . GLY . 5584 1 9 . SER . 5584 1 10 . ASP . 5584 1 11 . SER . 5584 1 12 . GLY . 5584 1 13 . ALA . 5584 1 14 . LEU . 5584 1 15 . VAL . 5584 1 16 . PHE . 5584 1 17 . GLU . 5584 1 18 . PRO . 5584 1 19 . SER . 5584 1 20 . THR . 5584 1 21 . VAL . 5584 1 22 . THR . 5584 1 23 . ILE . 5584 1 24 . LYS . 5584 1 25 . ALA . 5584 1 26 . GLY . 5584 1 27 . GLU . 5584 1 28 . GLU . 5584 1 29 . VAL . 5584 1 30 . LYS . 5584 1 31 . TRP . 5584 1 32 . VAL . 5584 1 33 . ASN . 5584 1 34 . ASN . 5584 1 35 . LYS . 5584 1 36 . LEU . 5584 1 37 . SER . 5584 1 38 . PRO . 5584 1 39 . HIS . 5584 1 40 . ASN . 5584 1 41 . ILE . 5584 1 42 . VAL . 5584 1 43 . PHE . 5584 1 44 . ALA . 5584 1 45 . ALA . 5584 1 46 . ASP . 5584 1 47 . GLY . 5584 1 48 . VAL . 5584 1 49 . ASP . 5584 1 50 . ALA . 5584 1 51 . ASP . 5584 1 52 . THR . 5584 1 53 . ALA . 5584 1 54 . ALA . 5584 1 55 . LYS . 5584 1 56 . LEU . 5584 1 57 . SER . 5584 1 58 . HIS . 5584 1 59 . LYS . 5584 1 60 . GLY . 5584 1 61 . LEU . 5584 1 62 . ALA . 5584 1 63 . PHE . 5584 1 64 . ALA . 5584 1 65 . ALA . 5584 1 66 . GLY . 5584 1 67 . GLU . 5584 1 68 . SER . 5584 1 69 . PHE . 5584 1 70 . THR . 5584 1 71 . SER . 5584 1 72 . THR . 5584 1 73 . PHE . 5584 1 74 . THR . 5584 1 75 . GLU . 5584 1 76 . PRO . 5584 1 77 . GLY . 5584 1 78 . THR . 5584 1 79 . TYR . 5584 1 80 . THR . 5584 1 81 . TYR . 5584 1 82 . TYR . 5584 1 83 . CYS . 5584 1 84 . GLU . 5584 1 85 . PRO . 5584 1 86 . HIS . 5584 1 87 . ARG . 5584 1 88 . GLY . 5584 1 89 . ALA . 5584 1 90 . GLY . 5584 1 91 . MET . 5584 1 92 . VAL . 5584 1 93 . GLY . 5584 1 94 . LYS . 5584 1 95 . VAL . 5584 1 96 . VAL . 5584 1 97 . VAL . 5584 1 98 . ASP . 5584 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 5584 1 . ASN 2 2 5584 1 . ALA 3 3 5584 1 . THR 4 4 5584 1 . VAL 5 5 5584 1 . LYS 6 6 5584 1 . MET 7 7 5584 1 . GLY 8 8 5584 1 . SER 9 9 5584 1 . ASP 10 10 5584 1 . SER 11 11 5584 1 . GLY 12 12 5584 1 . ALA 13 13 5584 1 . LEU 14 14 5584 1 . VAL 15 15 5584 1 . PHE 16 16 5584 1 . GLU 17 17 5584 1 . PRO 18 18 5584 1 . SER 19 19 5584 1 . THR 20 20 5584 1 . VAL 21 21 5584 1 . THR 22 22 5584 1 . ILE 23 23 5584 1 . LYS 24 24 5584 1 . ALA 25 25 5584 1 . GLY 26 26 5584 1 . GLU 27 27 5584 1 . GLU 28 28 5584 1 . VAL 29 29 5584 1 . LYS 30 30 5584 1 . TRP 31 31 5584 1 . VAL 32 32 5584 1 . ASN 33 33 5584 1 . ASN 34 34 5584 1 . LYS 35 35 5584 1 . LEU 36 36 5584 1 . SER 37 37 5584 1 . PRO 38 38 5584 1 . HIS 39 39 5584 1 . ASN 40 40 5584 1 . ILE 41 41 5584 1 . VAL 42 42 5584 1 . PHE 43 43 5584 1 . ALA 44 44 5584 1 . ALA 45 45 5584 1 . ASP 46 46 5584 1 . GLY 47 47 5584 1 . VAL 48 48 5584 1 . ASP 49 49 5584 1 . ALA 50 50 5584 1 . ASP 51 51 5584 1 . THR 52 52 5584 1 . ALA 53 53 5584 1 . ALA 54 54 5584 1 . LYS 55 55 5584 1 . LEU 56 56 5584 1 . SER 57 57 5584 1 . HIS 58 58 5584 1 . LYS 59 59 5584 1 . GLY 60 60 5584 1 . LEU 61 61 5584 1 . ALA 62 62 5584 1 . PHE 63 63 5584 1 . ALA 64 64 5584 1 . ALA 65 65 5584 1 . GLY 66 66 5584 1 . GLU 67 67 5584 1 . SER 68 68 5584 1 . PHE 69 69 5584 1 . THR 70 70 5584 1 . SER 71 71 5584 1 . THR 72 72 5584 1 . PHE 73 73 5584 1 . THR 74 74 5584 1 . GLU 75 75 5584 1 . PRO 76 76 5584 1 . GLY 77 77 5584 1 . THR 78 78 5584 1 . TYR 79 79 5584 1 . THR 80 80 5584 1 . TYR 81 81 5584 1 . TYR 82 82 5584 1 . CYS 83 83 5584 1 . GLU 84 84 5584 1 . PRO 85 85 5584 1 . HIS 86 86 5584 1 . ARG 87 87 5584 1 . GLY 88 88 5584 1 . ALA 89 89 5584 1 . GLY 90 90 5584 1 . MET 91 91 5584 1 . VAL 92 92 5584 1 . GLY 93 93 5584 1 . LYS 94 94 5584 1 . VAL 95 95 5584 1 . VAL 96 96 5584 1 . VAL 97 97 5584 1 . ASP 98 98 5584 1 stop_ save_ save_CU _Entity.Sf_category entity _Entity.Sf_framecode CU _Entity.Entry_ID 5584 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU _Entity.Nonpolymer_comp_label $chem_comp_CU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . CU . 5584 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 5584 _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 $pcn . 1148 organism . 'Synechocystis sp. PCC 6803' . . . Eubacteria . Synechocystis 'sp. PCC 6803' . . . . . . . . . . . . . . . . . . . . . 5584 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 5584 _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 $pcn . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5584 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU _Chem_comp.Entry_ID 5584 _Chem_comp.ID CU _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 13:20:59 2011 ; _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 [Cu+2] SMILES ACDLabs 10.04 5584 CU [Cu++] SMILES_CANONICAL CACTVS 3.341 5584 CU [Cu++] SMILES CACTVS 3.341 5584 CU [Cu+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5584 CU [Cu+2] SMILES 'OpenEye OEToolkits' 1.5.0 5584 CU InChI=1S/Cu/q+2 InChI InChI 1.03 5584 CU JPVYNHNXODAKFH-UHFFFAOYSA-N InChIKey InChI 1.03 5584 CU 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 copper(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 5584 CU 'copper(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5584 CU 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 CU . CU . . CU . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5584 CU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5584 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Plastocyanin '[U-13C; U-15N]' . . 1 $pcn . . 2.0 . . mM . . . . 5584 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5584 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.2 0.1 na 5584 1 temperature 295 0.1 K 5584 1 stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5584 _Software.ID 1 _Software.Name Sparky _Software.Version 3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra assignment' 5584 1 stop_ save_ save_Xwinnmr _Software.Sf_category software _Software.Sf_framecode Xwinnmr _Software.Entry_ID 5584 _Software.ID 2 _Software.Name Xwinnmr _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5584 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5584 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5584 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5584 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 5584 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 5584 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 5584 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5584 1 2 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5584 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5584 1 4 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5584 1 5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5584 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5584 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All experiments were tailored to detect fast-relaxing signals' save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5584 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All experiments were tailored to detect fast-relaxing signals' save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5584 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All experiments were tailored to detect fast-relaxing signals' save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5584 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All experiments were tailored to detect fast-relaxing signals' save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5584 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'All experiments were tailored to detect fast-relaxing signals' 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 5584 _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 direct 1.0 . . . . . . . . . 5584 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 5584 _Chem_shift_reference.ID 2 _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 TMS 'methyl protons' . . . . ppm 0.0 external indirect . external_to_the_sample cylindrical parallel_to_Bo . . . . . . 5584 2 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5584 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 '1H-15N HSQC' 1 $sample_1 . 5584 1 2 '1H-13C HSQC' 1 $sample_1 . 5584 1 3 CBCA(CO)NH 1 $sample_1 . 5584 1 4 CBCANH 1 $sample_1 . 5584 1 5 HNCO 1 $sample_1 . 5584 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 1 1 ALA C C 13 167.9 0.1 . 1 . . . . . . . . 5584 1 2 . 1 1 1 1 ALA CA C 13 48.9 0.2 . 1 . . . . . . . . 5584 1 3 . 1 1 1 1 ALA CB C 13 17.6 0.2 . 1 . . . . . . . . 5584 1 4 . 1 1 2 2 ASN C C 13 172.5 0.1 . 1 . . . . . . . . 5584 1 5 . 1 1 2 2 ASN CA C 13 51.7 0.2 . 1 . . . . . . . . 5584 1 6 . 1 1 2 2 ASN CB C 13 36.3 0.2 . 1 . . . . . . . . 5584 1 7 . 1 1 3 3 ALA C C 13 174.0 0.1 . 1 . . . . . . . . 5584 1 8 . 1 1 3 3 ALA CA C 13 48.9 0.2 . 1 . . . . . . . . 5584 1 9 . 1 1 3 3 ALA CB C 13 20.0 0.2 . 1 . . . . . . . . 5584 1 10 . 1 1 4 4 THR C C 13 170.9 0.1 . 1 . . . . . . . . 5584 1 11 . 1 1 4 4 THR CA C 13 59.2 0.2 . 1 . . . . . . . . 5584 1 12 . 1 1 4 4 THR CB C 13 68.2 0.2 . 1 . . . . . . . . 5584 1 13 . 1 1 5 5 VAL C C 13 173.2 0.1 . 1 . . . . . . . . 5584 1 14 . 1 1 5 5 VAL CA C 13 58.1 0.2 . 1 . . . . . . . . 5584 1 15 . 1 1 5 5 VAL CB C 13 33.3 0.2 . 1 . . . . . . . . 5584 1 16 . 1 1 6 6 LYS CA C 13 54.1 0.2 . 1 . . . . . . . . 5584 1 17 . 1 1 6 6 LYS CB C 13 32.8 0.2 . 1 . . . . . . . . 5584 1 18 . 1 1 7 7 MET CA C 13 56.3 0.2 . 1 . . . . . . . . 5584 1 19 . 1 1 7 7 MET CB C 13 27.9 0.2 . 1 . . . . . . . . 5584 1 20 . 1 1 8 8 GLY C C 13 170.4 0.1 . 1 . . . . . . . . 5584 1 21 . 1 1 8 8 GLY CA C 13 43.8 0.2 . 1 . . . . . . . . 5584 1 22 . 1 1 9 9 SER C C 13 173.6 0.1 . 1 . . . . . . . . 5584 1 23 . 1 1 9 9 SER CA C 13 52.7 0.2 . 1 . . . . . . . . 5584 1 24 . 1 1 9 9 SER CB C 13 62.7 0.2 . 1 . . . . . . . . 5584 1 25 . 1 1 10 10 ASP C C 13 175.3 0.1 . 1 . . . . . . . . 5584 1 26 . 1 1 10 10 ASP CA C 13 55.3 0.2 . 1 . . . . . . . . 5584 1 27 . 1 1 10 10 ASP CB C 13 37.5 0.2 . 1 . . . . . . . . 5584 1 28 . 1 1 11 11 SER C C 13 172.4 0.1 . 1 . . . . . . . . 5584 1 29 . 1 1 11 11 SER CA C 13 55.9 0.2 . 1 . . . . . . . . 5584 1 30 . 1 1 11 11 SER CB C 13 61.0 0.2 . 1 . . . . . . . . 5584 1 31 . 1 1 12 12 GLY C C 13 170.2 0.1 . 1 . . . . . . . . 5584 1 32 . 1 1 12 12 GLY CA C 13 43.4 0.2 . 1 . . . . . . . . 5584 1 33 . 1 1 13 13 ALA CA C 13 48.6 0.2 . 1 . . . . . . . . 5584 1 34 . 1 1 13 13 ALA CB C 13 18.7 0.2 . 1 . . . . . . . . 5584 1 35 . 1 1 15 15 VAL CA C 13 56.3 0.2 . 1 . . . . . . . . 5584 1 36 . 1 1 15 15 VAL CB C 13 33.1 0.2 . 1 . . . . . . . . 5584 1 37 . 1 1 16 16 PHE C C 13 173.2 0.1 . 1 . . . . . . . . 5584 1 38 . 1 1 16 16 PHE CA C 13 56.4 0.2 . 1 . . . . . . . . 5584 1 39 . 1 1 16 16 PHE CB C 13 37.8 0.2 . 1 . . . . . . . . 5584 1 40 . 1 1 17 17 GLU CA C 13 49.8 0.2 . 1 . . . . . . . . 5584 1 41 . 1 1 17 17 GLU CB C 13 32.0 0.2 . 1 . . . . . . . . 5584 1 42 . 1 1 18 18 PRO C C 13 173.9 0.1 . 1 . . . . . . . . 5584 1 43 . 1 1 19 19 SER C C 13 173.0 0.1 . 1 . . . . . . . . 5584 1 44 . 1 1 19 19 SER CA C 13 58.8 0.2 . 1 . . . . . . . . 5584 1 45 . 1 1 19 19 SER CB C 13 61.0 0.2 . 1 . . . . . . . . 5584 1 46 . 1 1 20 20 THR C C 13 170.9 0.1 . 1 . . . . . . . . 5584 1 47 . 1 1 20 20 THR CA C 13 59.9 0.2 . 1 . . . . . . . . 5584 1 48 . 1 1 20 20 THR CB C 13 68.4 0.2 . 1 . . . . . . . . 5584 1 49 . 1 1 21 21 VAL C C 13 170.6 0.1 . 1 . . . . . . . . 5584 1 50 . 1 1 21 21 VAL CA C 13 57.0 0.2 . 1 . . . . . . . . 5584 1 51 . 1 1 21 21 VAL CB C 13 32.9 0.2 . 1 . . . . . . . . 5584 1 52 . 1 1 22 22 THR C C 13 171.8 0.1 . 1 . . . . . . . . 5584 1 53 . 1 1 22 22 THR CA C 13 58.2 0.2 . 1 . . . . . . . . 5584 1 54 . 1 1 22 22 THR CB C 13 67.7 0.2 . 1 . . . . . . . . 5584 1 55 . 1 1 23 23 ILE C C 13 171.6 0.1 . 1 . . . . . . . . 5584 1 56 . 1 1 23 23 ILE CA C 13 57.0 0.2 . 1 . . . . . . . . 5584 1 57 . 1 1 23 23 ILE CB C 13 39.4 0.2 . 1 . . . . . . . . 5584 1 58 . 1 1 24 24 LYS C C 13 174.3 0.1 . 1 . . . . . . . . 5584 1 59 . 1 1 24 24 LYS CA C 13 51.1 0.2 . 1 . . . . . . . . 5584 1 60 . 1 1 24 24 LYS CB C 13 31.4 0.2 . 1 . . . . . . . . 5584 1 61 . 1 1 25 25 ALA C C 13 176.0 0.1 . 1 . . . . . . . . 5584 1 62 . 1 1 25 25 ALA CA C 13 51.8 0.2 . 1 . . . . . . . . 5584 1 63 . 1 1 25 25 ALA CB C 13 15.2 0.2 . 1 . . . . . . . . 5584 1 64 . 1 1 26 26 GLY C C 13 170.9 0.1 . 1 . . . . . . . . 5584 1 65 . 1 1 26 26 GLY CA C 13 42.3 0.2 . 1 . . . . . . . . 5584 1 66 . 1 1 27 27 GLU C C 13 170.5 0.1 . 1 . . . . . . . . 5584 1 67 . 1 1 27 27 GLU CA C 13 53.8 0.2 . 1 . . . . . . . . 5584 1 68 . 1 1 27 27 GLU CB C 13 28.2 0.2 . 1 . . . . . . . . 5584 1 69 . 1 1 28 28 GLU C C 13 173.3 0.1 . 1 . . . . . . . . 5584 1 70 . 1 1 28 28 GLU CA C 13 51.3 0.2 . 1 . . . . . . . . 5584 1 71 . 1 1 28 28 GLU CB C 13 32.2 0.2 . 1 . . . . . . . . 5584 1 72 . 1 1 29 29 VAL C C 13 170.1 0.1 . 1 . . . . . . . . 5584 1 73 . 1 1 29 29 VAL CA C 13 58.3 0.2 . 1 . . . . . . . . 5584 1 74 . 1 1 29 29 VAL CB C 13 30.9 0.2 . 1 . . . . . . . . 5584 1 75 . 1 1 30 30 LYS C C 13 172.2 0.1 . 1 . . . . . . . . 5584 1 76 . 1 1 30 30 LYS CA C 13 50.9 0.2 . 1 . . . . . . . . 5584 1 77 . 1 1 30 30 LYS CB C 13 33.6 0.2 . 1 . . . . . . . . 5584 1 78 . 1 1 31 31 TRP C C 13 173.9 0.1 . 1 . . . . . . . . 5584 1 79 . 1 1 31 31 TRP CA C 13 55.4 0.2 . 1 . . . . . . . . 5584 1 80 . 1 1 31 31 TRP CB C 13 30.5 0.2 . 1 . . . . . . . . 5584 1 81 . 1 1 32 32 VAL C C 13 173.6 0.1 . 1 . . . . . . . . 5584 1 82 . 1 1 32 32 VAL CA C 13 57.6 0.2 . 1 . . . . . . . . 5584 1 83 . 1 1 32 32 VAL CB C 13 32.7 0.2 . 1 . . . . . . . . 5584 1 84 . 1 1 33 33 ASN C C 13 171.2 0.1 . 1 . . . . . . . . 5584 1 85 . 1 1 33 33 ASN CA C 13 52.4 0.2 . 1 . . . . . . . . 5584 1 86 . 1 1 33 33 ASN CB C 13 36.4 0.2 . 1 . . . . . . . . 5584 1 87 . 1 1 34 34 ASN CA C 13 55.2 0.2 . 1 . . . . . . . . 5584 1 88 . 1 1 34 34 ASN CB C 13 39.5 0.2 . 1 . . . . . . . . 5584 1 89 . 1 1 35 35 LYS C C 13 171.8 0.1 . 1 . . . . . . . . 5584 1 90 . 1 1 35 35 LYS CA C 13 52.9 0.2 . 1 . . . . . . . . 5584 1 91 . 1 1 35 35 LYS CB C 13 34.8 0.2 . 1 . . . . . . . . 5584 1 92 . 1 1 36 36 LEU CA C 13 52.6 0.2 . 1 . . . . . . . . 5584 1 93 . 1 1 41 41 ILE CA C 13 56.7 0.2 . 1 . . . . . . . . 5584 1 94 . 1 1 41 41 ILE CB C 13 36.3 0.2 . 1 . . . . . . . . 5584 1 95 . 1 1 42 42 VAL C C 13 172.1 0.1 . 1 . . . . . . . . 5584 1 96 . 1 1 42 42 VAL CA C 13 59.2 0.2 . 1 . . . . . . . . 5584 1 97 . 1 1 42 42 VAL CB C 13 30.8 0.2 . 1 . . . . . . . . 5584 1 98 . 1 1 43 43 PHE C C 13 173.3 0.1 . 1 . . . . . . . . 5584 1 99 . 1 1 43 43 PHE CA C 13 55.7 0.2 . 1 . . . . . . . . 5584 1 100 . 1 1 43 43 PHE CB C 13 37.2 0.2 . 1 . . . . . . . . 5584 1 101 . 1 1 44 44 ALA C C 13 175.2 0.1 . 1 . . . . . . . . 5584 1 102 . 1 1 44 44 ALA CA C 13 48.8 0.2 . 1 . . . . . . . . 5584 1 103 . 1 1 44 44 ALA CB C 13 18.6 0.2 . 1 . . . . . . . . 5584 1 104 . 1 1 45 45 ALA C C 13 173.9 0.1 . 1 . . . . . . . . 5584 1 105 . 1 1 45 45 ALA CA C 13 48.8 0.2 . 1 . . . . . . . . 5584 1 106 . 1 1 45 45 ALA CB C 13 15.7 0.2 . 1 . . . . . . . . 5584 1 107 . 1 1 46 46 ASP C C 13 174.2 0.1 . 1 . . . . . . . . 5584 1 108 . 1 1 46 46 ASP CA C 13 51.2 0.2 . 1 . . . . . . . . 5584 1 109 . 1 1 46 46 ASP CB C 13 38.8 0.2 . 1 . . . . . . . . 5584 1 110 . 1 1 47 47 GLY C C 13 170.7 0.1 . 1 . . . . . . . . 5584 1 111 . 1 1 47 47 GLY CA C 13 43.3 0.2 . 1 . . . . . . . . 5584 1 112 . 1 1 48 48 VAL C C 13 172.0 0.1 . 1 . . . . . . . . 5584 1 113 . 1 1 48 48 VAL CA C 13 57.2 0.2 . 1 . . . . . . . . 5584 1 114 . 1 1 48 48 VAL CB C 13 33.4 0.2 . 1 . . . . . . . . 5584 1 115 . 1 1 49 49 ASP C C 13 173.7 0.1 . 1 . . . . . . . . 5584 1 116 . 1 1 49 49 ASP CA C 13 51.5 0.2 . 1 . . . . . . . . 5584 1 117 . 1 1 49 49 ASP CB C 13 39.9 0.2 . 1 . . . . . . . . 5584 1 118 . 1 1 50 50 ALA C C 13 178.1 0.1 . 1 . . . . . . . . 5584 1 119 . 1 1 50 50 ALA CA C 13 53.1 0.2 . 1 . . . . . . . . 5584 1 120 . 1 1 50 50 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 5584 1 121 . 1 1 51 51 ASP C C 13 176.2 0.1 . 1 . . . . . . . . 5584 1 122 . 1 1 51 51 ASP CA C 13 54.9 0.2 . 1 . . . . . . . . 5584 1 123 . 1 1 51 51 ASP CB C 13 38.3 0.2 . 1 . . . . . . . . 5584 1 124 . 1 1 52 52 THR C C 13 173.4 0.1 . 1 . . . . . . . . 5584 1 125 . 1 1 53 53 ALA C C 13 175.7 0.1 . 1 . . . . . . . . 5584 1 126 . 1 1 54 54 ALA C C 13 176.1 0.1 . 1 . . . . . . . . 5584 1 127 . 1 1 54 54 ALA CA C 13 53.0 0.2 . 1 . . . . . . . . 5584 1 128 . 1 1 54 54 ALA CB C 13 16.3 0.2 . 1 . . . . . . . . 5584 1 129 . 1 1 55 55 LYS C C 13 175.6 0.1 . 1 . . . . . . . . 5584 1 130 . 1 1 55 55 LYS CA C 13 56.3 0.2 . 1 . . . . . . . . 5584 1 131 . 1 1 55 55 LYS CB C 13 30.4 0.2 . 1 . . . . . . . . 5584 1 132 . 1 1 56 56 LEU C C 13 174.9 0.1 . 1 . . . . . . . . 5584 1 133 . 1 1 56 56 LEU CA C 13 52.9 0.2 . 1 . . . . . . . . 5584 1 134 . 1 1 56 56 LEU CB C 13 41.4 0.2 . 1 . . . . . . . . 5584 1 135 . 1 1 57 57 SER C C 13 168.7 0.1 . 1 . . . . . . . . 5584 1 136 . 1 1 57 57 SER CA C 13 57.6 0.2 . 1 . . . . . . . . 5584 1 137 . 1 1 57 57 SER CB C 13 62.3 0.2 . 1 . . . . . . . . 5584 1 138 . 1 1 58 58 HIS C C 13 169.9 0.1 . 1 . . . . . . . . 5584 1 139 . 1 1 58 58 HIS CA C 13 51.6 0.2 . 1 . . . . . . . . 5584 1 140 . 1 1 58 58 HIS CB C 13 31.0 0.2 . 1 . . . . . . . . 5584 1 141 . 1 1 59 59 LYS C C 13 176.3 0.1 . 1 . . . . . . . . 5584 1 142 . 1 1 59 59 LYS CA C 13 55.5 0.2 . 1 . . . . . . . . 5584 1 143 . 1 1 59 59 LYS CB C 13 39.1 0.2 . 1 . . . . . . . . 5584 1 144 . 1 1 60 60 GLY CA C 13 43.1 0.2 . 1 . . . . . . . . 5584 1 145 . 1 1 61 61 LEU CA C 13 53.2 0.2 . 1 . . . . . . . . 5584 1 146 . 1 1 61 61 LEU CB C 13 40.3 0.2 . 1 . . . . . . . . 5584 1 147 . 1 1 62 62 ALA C C 13 174.1 0.1 . 1 . . . . . . . . 5584 1 148 . 1 1 62 62 ALA CA C 13 48.9 0.2 . 1 . . . . . . . . 5584 1 149 . 1 1 62 62 ALA CB C 13 17.3 0.2 . 1 . . . . . . . . 5584 1 150 . 1 1 63 63 PHE C C 13 174.1 0.1 . 1 . . . . . . . . 5584 1 151 . 1 1 63 63 PHE CA C 13 57.0 0.2 . 1 . . . . . . . . 5584 1 152 . 1 1 63 63 PHE CB C 13 40.1 0.2 . 1 . . . . . . . . 5584 1 153 . 1 1 64 64 ALA C C 13 176.2 0.1 . 1 . . . . . . . . 5584 1 154 . 1 1 64 64 ALA CA C 13 49.4 0.2 . 1 . . . . . . . . 5584 1 155 . 1 1 64 64 ALA CB C 13 18.4 0.2 . 1 . . . . . . . . 5584 1 156 . 1 1 65 65 ALA C C 13 176.7 0.1 . 1 . . . . . . . . 5584 1 157 . 1 1 65 65 ALA CA C 13 51.4 0.2 . 1 . . . . . . . . 5584 1 158 . 1 1 65 65 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 5584 1 159 . 1 1 66 66 GLY C C 13 171.6 0.1 . 1 . . . . . . . . 5584 1 160 . 1 1 66 66 GLY CA C 13 43.2 0.2 . 1 . . . . . . . . 5584 1 161 . 1 1 67 67 GLU C C 13 172.7 0.1 . 1 . . . . . . . . 5584 1 162 . 1 1 67 67 GLU CA C 13 55.7 0.2 . 1 . . . . . . . . 5584 1 163 . 1 1 67 67 GLU CB C 13 29.0 0.2 . 1 . . . . . . . . 5584 1 164 . 1 1 68 68 SER C C 13 170.4 0.1 . 1 . . . . . . . . 5584 1 165 . 1 1 68 68 SER CA C 13 53.8 0.2 . 1 . . . . . . . . 5584 1 166 . 1 1 68 68 SER CB C 13 64.8 0.2 . 1 . . . . . . . . 5584 1 167 . 1 1 69 69 PHE C C 13 172.4 0.1 . 1 . . . . . . . . 5584 1 168 . 1 1 69 69 PHE CA C 13 52.6 0.2 . 1 . . . . . . . . 5584 1 169 . 1 1 69 69 PHE CB C 13 40.7 0.2 . 1 . . . . . . . . 5584 1 170 . 1 1 70 70 THR C C 13 172.8 0.1 . 1 . . . . . . . . 5584 1 171 . 1 1 70 70 THR CA C 13 58.1 0.2 . 1 . . . . . . . . 5584 1 172 . 1 1 70 70 THR CB C 13 69.2 0.2 . 1 . . . . . . . . 5584 1 173 . 1 1 71 71 SER C C 13 168.7 0.1 . 1 . . . . . . . . 5584 1 174 . 1 1 71 71 SER CA C 13 55.6 0.2 . 1 . . . . . . . . 5584 1 175 . 1 1 71 71 SER CB C 13 63.9 0.2 . 1 . . . . . . . . 5584 1 176 . 1 1 72 72 THR C C 13 170.5 0.1 . 1 . . . . . . . . 5584 1 177 . 1 1 72 72 THR CA C 13 59.8 0.2 . 1 . . . . . . . . 5584 1 178 . 1 1 72 72 THR CB C 13 67.1 0.2 . 1 . . . . . . . . 5584 1 179 . 1 1 73 73 PHE C C 13 173.3 0.1 . 1 . . . . . . . . 5584 1 180 . 1 1 73 73 PHE CA C 13 53.7 0.2 . 1 . . . . . . . . 5584 1 181 . 1 1 73 73 PHE CB C 13 38.5 0.2 . 1 . . . . . . . . 5584 1 182 . 1 1 74 74 THR C C 13 171.7 0.1 . 1 . . . . . . . . 5584 1 183 . 1 1 74 74 THR CA C 13 61.1 0.2 . 1 . . . . . . . . 5584 1 184 . 1 1 74 74 THR CB C 13 66.3 0.2 . 1 . . . . . . . . 5584 1 185 . 1 1 75 75 GLU CA C 13 50.4 0.2 . 1 . . . . . . . . 5584 1 186 . 1 1 75 75 GLU CB C 13 28.8 0.2 . 1 . . . . . . . . 5584 1 187 . 1 1 77 77 GLY C C 13 169.1 0.1 . 1 . . . . . . . . 5584 1 188 . 1 1 77 77 GLY CA C 13 42.5 0.2 . 1 . . . . . . . . 5584 1 189 . 1 1 78 78 THR C C 13 171.2 0.1 . 1 . . . . . . . . 5584 1 190 . 1 1 78 78 THR CA C 13 60.4 0.2 . 1 . . . . . . . . 5584 1 191 . 1 1 78 78 THR CB C 13 66.4 0.2 . 1 . . . . . . . . 5584 1 192 . 1 1 79 79 TYR C C 13 173.1 0.1 . 1 . . . . . . . . 5584 1 193 . 1 1 79 79 TYR CA C 13 54.2 0.2 . 1 . . . . . . . . 5584 1 194 . 1 1 79 79 TYR CB C 13 38.4 0.2 . 1 . . . . . . . . 5584 1 195 . 1 1 80 80 THR C C 13 170.5 0.1 . 1 . . . . . . . . 5584 1 196 . 1 1 80 80 THR CA C 13 59.7 0.2 . 1 . . . . . . . . 5584 1 197 . 1 1 80 80 THR CB C 13 67.7 0.2 . 1 . . . . . . . . 5584 1 198 . 1 1 86 86 HIS CA C 13 52.2 0.2 . 1 . . . . . . . . 5584 1 199 . 1 1 86 86 HIS CB C 13 35.6 0.2 . 1 . . . . . . . . 5584 1 200 . 1 1 87 87 ARG CA C 13 55.0 0.2 . 1 . . . . . . . . 5584 1 201 . 1 1 87 87 ARG CB C 13 38.0 0.2 . 1 . . . . . . . . 5584 1 202 . 1 1 88 88 GLY CA C 13 42.3 0.2 . 1 . . . . . . . . 5584 1 203 . 1 1 89 89 ALA C C 13 175.8 0.1 . 1 . . . . . . . . 5584 1 204 . 1 1 89 89 ALA CA C 13 49.2 0.2 . 1 . . . . . . . . 5584 1 205 . 1 1 89 89 ALA CB C 13 17.2 0.2 . 1 . . . . . . . . 5584 1 206 . 1 1 90 90 GLY CA C 13 43.0 0.2 . 1 . . . . . . . . 5584 1 207 . 1 1 92 92 VAL CA C 13 58.1 0.2 . 1 . . . . . . . . 5584 1 208 . 1 1 92 92 VAL CB C 13 33.7 0.2 . 1 . . . . . . . . 5584 1 209 . 1 1 93 93 GLY C C 13 169.3 0.1 . 1 . . . . . . . . 5584 1 210 . 1 1 93 93 GLY CA C 13 42.3 0.2 . 1 . . . . . . . . 5584 1 211 . 1 1 94 94 LYS C C 13 173.4 0.1 . 1 . . . . . . . . 5584 1 212 . 1 1 94 94 LYS CA C 13 52.9 0.2 . 1 . . . . . . . . 5584 1 213 . 1 1 94 94 LYS CB C 13 35.4 0.2 . 1 . . . . . . . . 5584 1 214 . 1 1 95 95 VAL C C 13 172.0 0.1 . 1 . . . . . . . . 5584 1 215 . 1 1 95 95 VAL CA C 13 59.0 0.2 . 1 . . . . . . . . 5584 1 216 . 1 1 95 95 VAL CB C 13 33.0 0.2 . 1 . . . . . . . . 5584 1 217 . 1 1 96 96 VAL C C 13 171.4 0.1 . 1 . . . . . . . . 5584 1 218 . 1 1 96 96 VAL CA C 13 59.8 0.2 . 1 . . . . . . . . 5584 1 219 . 1 1 96 96 VAL CB C 13 30.3 0.2 . 1 . . . . . . . . 5584 1 220 . 1 1 97 97 VAL C C 13 173.7 0.1 . 1 . . . . . . . . 5584 1 221 . 1 1 97 97 VAL CA C 13 57.7 0.2 . 1 . . . . . . . . 5584 1 222 . 1 1 97 97 VAL CB C 13 30.4 0.2 . 1 . . . . . . . . 5584 1 223 . 1 1 98 98 ASP CA C 13 52.3 0.2 . 1 . . . . . . . . 5584 1 224 . 1 1 98 98 ASP CB C 13 40.0 0.2 . 1 . . . . . . . . 5584 1 stop_ save_