data_17236 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17236 _Entry.Title ; cytochrome c domain of pp3183 protein from Pseudomonas putida ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-04 _Entry.Accession_date 2010-10-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'we have studied a Sco domain which is naturally fused with a typical electron transfer molecule, i.e. cyt c, in Pseudomonas putida' _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 Lucia Banci . . . 17236 2 Ivano Bertini . . . 17236 3 Simone Ciofi-Baffoni . . . 17236 4 Tatiana Kozyreva . . . 17236 5 Mirko Mori . . . 17236 6 Shenlin Wang . . . 17236 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17236 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cytochrome c' . 17236 'electron transfer' . 17236 nmr . 17236 sco . 17236 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17236 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 281 17236 '15N chemical shifts' 92 17236 '1H chemical shifts' 134 17236 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-03-24 2010-10-04 update BMRB 'update entry citation' 17236 1 . . 2011-01-18 2010-10-04 original author 'original release' 17236 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17236 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21181421 _Citation.Full_citation . _Citation.Title 'Sco proteins are involved in electron transfer processes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Citation.Journal_volume 16 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 391 _Citation.Page_last 403 _Citation.Year 2011 _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 Lucia Banci . . . 17236 1 2 Ivano Bertini . . . 17236 1 3 Simone Ciofi-Baffoni . . . 17236 1 4 Tatiana Kozyreva . . . 17236 1 5 Mirko Mori . . . 17236 1 6 Shenlin Wang . . . 17236 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17236 _Assembly.ID 1 _Assembly.Name 'Sco proteins' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cytochrome 1 $cytochrome A . yes native no no . . . 17236 1 2 FE 2 $entity_FE B . no native no no . . . 17236 1 3 HEC 3 $entity_HEC C . no native no no . . . 17236 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome _Entity.Sf_category entity _Entity.Sf_framecode cytochrome _Entity.Entry_ID 17236 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytochrome _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSFTSGEQIFRTRCSSCHTV GNTEPGQPGIGPDLLGVTRQ RDANWLVRWLKVPDQMLAEK DPLAMLLFEQYNRLAMPNMR LGDAEVSALISYLEEETARL QTPVTNRGIP ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'ppCyt c' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12147.896 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2L4D . "Cytochrome C Domain Of Pp3183 Protein From Pseudomonas Putida" . . . . . 100.00 110 100.00 100.00 9.29e-75 . . . . 17236 1 2 no GB AAN68791 . "SCO1/SenC family protein/cytochrome c [Pseudomonas putida KT2440]" . . . . . 97.27 327 99.07 100.00 5.73e-69 . . . . 17236 1 3 no GB KMU94501 . "electron transporter SenC [Pseudomonas putida]" . . . . . 97.27 327 99.07 100.00 5.73e-69 . . . . 17236 1 4 no GB KMY34143 . "electron transporter SenC [Pseudomonas putida]" . . . . . 97.27 327 99.07 100.00 5.73e-69 . . . . 17236 1 5 no REF NP_745327 . "electron transport protein SCO1/SenC [Pseudomonas putida KT2440]" . . . . . 97.27 327 99.07 100.00 5.73e-69 . . . . 17236 1 6 no REF WP_010954068 . "electron transporter SenC [Pseudomonas putida]" . . . . . 97.27 327 99.07 100.00 5.73e-69 . . . . 17236 1 7 no REF WP_020192550 . "electron transporter SenC [Pseudomonas putida]" . . . . . 97.27 327 98.13 99.07 3.09e-68 . . . . 17236 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 2 GLY . 17236 1 2 3 SER . 17236 1 3 4 PHE . 17236 1 4 5 THR . 17236 1 5 6 SER . 17236 1 6 7 GLY . 17236 1 7 8 GLU . 17236 1 8 9 GLN . 17236 1 9 10 ILE . 17236 1 10 11 PHE . 17236 1 11 12 ARG . 17236 1 12 13 THR . 17236 1 13 14 ARG . 17236 1 14 15 CYS . 17236 1 15 16 SER . 17236 1 16 17 SER . 17236 1 17 18 CYS . 17236 1 18 19 HIS . 17236 1 19 20 THR . 17236 1 20 21 VAL . 17236 1 21 22 GLY . 17236 1 22 23 ASN . 17236 1 23 24 THR . 17236 1 24 25 GLU . 17236 1 25 26 PRO . 17236 1 26 27 GLY . 17236 1 27 28 GLN . 17236 1 28 29 PRO . 17236 1 29 30 GLY . 17236 1 30 31 ILE . 17236 1 31 32 GLY . 17236 1 32 33 PRO . 17236 1 33 34 ASP . 17236 1 34 35 LEU . 17236 1 35 36 LEU . 17236 1 36 37 GLY . 17236 1 37 38 VAL . 17236 1 38 39 THR . 17236 1 39 40 ARG . 17236 1 40 41 GLN . 17236 1 41 42 ARG . 17236 1 42 43 ASP . 17236 1 43 44 ALA . 17236 1 44 45 ASN . 17236 1 45 46 TRP . 17236 1 46 47 LEU . 17236 1 47 48 VAL . 17236 1 48 49 ARG . 17236 1 49 50 TRP . 17236 1 50 51 LEU . 17236 1 51 52 LYS . 17236 1 52 53 VAL . 17236 1 53 54 PRO . 17236 1 54 55 ASP . 17236 1 55 56 GLN . 17236 1 56 57 MET . 17236 1 57 58 LEU . 17236 1 58 59 ALA . 17236 1 59 60 GLU . 17236 1 60 61 LYS . 17236 1 61 62 ASP . 17236 1 62 63 PRO . 17236 1 63 64 LEU . 17236 1 64 65 ALA . 17236 1 65 66 MET . 17236 1 66 67 LEU . 17236 1 67 68 LEU . 17236 1 68 69 PHE . 17236 1 69 70 GLU . 17236 1 70 71 GLN . 17236 1 71 72 TYR . 17236 1 72 73 ASN . 17236 1 73 74 ARG . 17236 1 74 75 LEU . 17236 1 75 76 ALA . 17236 1 76 77 MET . 17236 1 77 78 PRO . 17236 1 78 79 ASN . 17236 1 79 80 MET . 17236 1 80 81 ARG . 17236 1 81 82 LEU . 17236 1 82 83 GLY . 17236 1 83 84 ASP . 17236 1 84 85 ALA . 17236 1 85 86 GLU . 17236 1 86 87 VAL . 17236 1 87 88 SER . 17236 1 88 89 ALA . 17236 1 89 90 LEU . 17236 1 90 91 ILE . 17236 1 91 92 SER . 17236 1 92 93 TYR . 17236 1 93 94 LEU . 17236 1 94 95 GLU . 17236 1 95 96 GLU . 17236 1 96 97 GLU . 17236 1 97 98 THR . 17236 1 98 99 ALA . 17236 1 99 100 ARG . 17236 1 100 101 LEU . 17236 1 101 102 GLN . 17236 1 102 103 THR . 17236 1 103 104 PRO . 17236 1 104 105 VAL . 17236 1 105 106 THR . 17236 1 106 107 ASN . 17236 1 107 108 ARG . 17236 1 108 109 GLY . 17236 1 109 110 ILE . 17236 1 110 111 PRO . 17236 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17236 1 . SER 2 2 17236 1 . PHE 3 3 17236 1 . THR 4 4 17236 1 . SER 5 5 17236 1 . GLY 6 6 17236 1 . GLU 7 7 17236 1 . GLN 8 8 17236 1 . ILE 9 9 17236 1 . PHE 10 10 17236 1 . ARG 11 11 17236 1 . THR 12 12 17236 1 . ARG 13 13 17236 1 . CYS 14 14 17236 1 . SER 15 15 17236 1 . SER 16 16 17236 1 . CYS 17 17 17236 1 . HIS 18 18 17236 1 . THR 19 19 17236 1 . VAL 20 20 17236 1 . GLY 21 21 17236 1 . ASN 22 22 17236 1 . THR 23 23 17236 1 . GLU 24 24 17236 1 . PRO 25 25 17236 1 . GLY 26 26 17236 1 . GLN 27 27 17236 1 . PRO 28 28 17236 1 . GLY 29 29 17236 1 . ILE 30 30 17236 1 . GLY 31 31 17236 1 . PRO 32 32 17236 1 . ASP 33 33 17236 1 . LEU 34 34 17236 1 . LEU 35 35 17236 1 . GLY 36 36 17236 1 . VAL 37 37 17236 1 . THR 38 38 17236 1 . ARG 39 39 17236 1 . GLN 40 40 17236 1 . ARG 41 41 17236 1 . ASP 42 42 17236 1 . ALA 43 43 17236 1 . ASN 44 44 17236 1 . TRP 45 45 17236 1 . LEU 46 46 17236 1 . VAL 47 47 17236 1 . ARG 48 48 17236 1 . TRP 49 49 17236 1 . LEU 50 50 17236 1 . LYS 51 51 17236 1 . VAL 52 52 17236 1 . PRO 53 53 17236 1 . ASP 54 54 17236 1 . GLN 55 55 17236 1 . MET 56 56 17236 1 . LEU 57 57 17236 1 . ALA 58 58 17236 1 . GLU 59 59 17236 1 . LYS 60 60 17236 1 . ASP 61 61 17236 1 . PRO 62 62 17236 1 . LEU 63 63 17236 1 . ALA 64 64 17236 1 . MET 65 65 17236 1 . LEU 66 66 17236 1 . LEU 67 67 17236 1 . PHE 68 68 17236 1 . GLU 69 69 17236 1 . GLN 70 70 17236 1 . TYR 71 71 17236 1 . ASN 72 72 17236 1 . ARG 73 73 17236 1 . LEU 74 74 17236 1 . ALA 75 75 17236 1 . MET 76 76 17236 1 . PRO 77 77 17236 1 . ASN 78 78 17236 1 . MET 79 79 17236 1 . ARG 80 80 17236 1 . LEU 81 81 17236 1 . GLY 82 82 17236 1 . ASP 83 83 17236 1 . ALA 84 84 17236 1 . GLU 85 85 17236 1 . VAL 86 86 17236 1 . SER 87 87 17236 1 . ALA 88 88 17236 1 . LEU 89 89 17236 1 . ILE 90 90 17236 1 . SER 91 91 17236 1 . TYR 92 92 17236 1 . LEU 93 93 17236 1 . GLU 94 94 17236 1 . GLU 95 95 17236 1 . GLU 96 96 17236 1 . THR 97 97 17236 1 . ALA 98 98 17236 1 . ARG 99 99 17236 1 . LEU 100 100 17236 1 . GLN 101 101 17236 1 . THR 102 102 17236 1 . PRO 103 103 17236 1 . VAL 104 104 17236 1 . THR 105 105 17236 1 . ASN 106 106 17236 1 . ARG 107 107 17236 1 . GLY 108 108 17236 1 . ILE 109 109 17236 1 . PRO 110 110 17236 1 stop_ save_ save_entity_FE _Entity.Sf_category entity _Entity.Sf_framecode entity_FE _Entity.Entry_ID 17236 _Entity.ID 2 _Entity.BMRB_code FE _Entity.Name 'FE (III) ION' _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 FE _Entity.Nonpolymer_comp_label $chem_comp_FE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 55.845 _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 'FE (III) ION' BMRB 17236 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE (III) ION' BMRB 17236 2 FE 'Three letter code' 17236 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 FE $chem_comp_FE 17236 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 FE FE 17236 2 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 17236 _Entity.ID 3 _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 . _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 17236 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 17236 3 HEC 'Three letter code' 17236 3 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 17236 3 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 17236 3 2 1 HEC C1B 17236 3 3 1 HEC C1C 17236 3 4 1 HEC C1D 17236 3 5 1 HEC C2A 17236 3 6 1 HEC C2B 17236 3 7 1 HEC C2C 17236 3 8 1 HEC C2D 17236 3 9 1 HEC C3A 17236 3 10 1 HEC C3B 17236 3 11 1 HEC C3C 17236 3 12 1 HEC C3D 17236 3 13 1 HEC C4A 17236 3 14 1 HEC C4B 17236 3 15 1 HEC C4C 17236 3 16 1 HEC C4D 17236 3 17 1 HEC CAA 17236 3 18 1 HEC CAB 17236 3 19 1 HEC CAC 17236 3 20 1 HEC CAD 17236 3 21 1 HEC CBA 17236 3 22 1 HEC CBB 17236 3 23 1 HEC CBC 17236 3 24 1 HEC CBD 17236 3 25 1 HEC CGA 17236 3 26 1 HEC CGD 17236 3 27 1 HEC CHA 17236 3 28 1 HEC CHB 17236 3 29 1 HEC CHC 17236 3 30 1 HEC CHD 17236 3 31 1 HEC CMA 17236 3 32 1 HEC CMB 17236 3 33 1 HEC CMC 17236 3 34 1 HEC CMD 17236 3 35 1 HEC FE 17236 3 36 1 HEC H2A 17236 3 37 1 HEC H2D 17236 3 38 1 HEC HAA1 17236 3 39 1 HEC HAA2 17236 3 40 1 HEC HAB 17236 3 41 1 HEC HAC 17236 3 42 1 HEC HAD1 17236 3 43 1 HEC HAD2 17236 3 44 1 HEC HBA1 17236 3 45 1 HEC HBA2 17236 3 46 1 HEC HBB1 17236 3 47 1 HEC HBB2 17236 3 48 1 HEC HBB3 17236 3 49 1 HEC HBC1 17236 3 50 1 HEC HBC2 17236 3 51 1 HEC HBC3 17236 3 52 1 HEC HBD1 17236 3 53 1 HEC HBD2 17236 3 54 1 HEC HHA 17236 3 55 1 HEC HHB 17236 3 56 1 HEC HHC 17236 3 57 1 HEC HHD 17236 3 58 1 HEC HMA1 17236 3 59 1 HEC HMA2 17236 3 60 1 HEC HMA3 17236 3 61 1 HEC HMB1 17236 3 62 1 HEC HMB2 17236 3 63 1 HEC HMB3 17236 3 64 1 HEC HMC1 17236 3 65 1 HEC HMC2 17236 3 66 1 HEC HMC3 17236 3 67 1 HEC HMD1 17236 3 68 1 HEC HMD2 17236 3 69 1 HEC HMD3 17236 3 70 1 HEC NA 17236 3 71 1 HEC NB 17236 3 72 1 HEC NC 17236 3 73 1 HEC ND 17236 3 74 1 HEC O1A 17236 3 75 1 HEC O1D 17236 3 76 1 HEC O2A 17236 3 77 1 HEC O2D 17236 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17236 _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 . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . bacteria . Pseudomonas putida . . . . . . . . . . . . . . . . . . . . . 17236 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 17236 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pEC86 . . . . . . 17236 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE _Chem_comp.Entry_ID 17236 _Chem_comp.ID FE _Chem_comp.Provenance PDB _Chem_comp.Name 'FE (III) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FE _Chem_comp.PDB_code FE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FE _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Fe/q+3 _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Fe _Chem_comp.Formula_weight 55.845 _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 . _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 [Fe+3] SMILES ACDLabs 10.04 17236 FE [Fe+3] SMILES CACTVS 3.341 17236 FE [Fe+3] SMILES 'OpenEye OEToolkits' 1.5.0 17236 FE [Fe+3] SMILES_CANONICAL CACTVS 3.341 17236 FE [Fe+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17236 FE InChI=1S/Fe/q+3 InChI InChI 1.03 17236 FE VTLYFUHAOXGGBS-UHFFFAOYSA-N InChIKey InChI 1.03 17236 FE 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 iron(3+) 'SYSTEMATIC NAME' ACDLabs 10.04 17236 FE 'iron(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17236 FE 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 3 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17236 FE stop_ save_ save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 17236 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 17236 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 17236 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 17236 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 17236 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 17236 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 17236 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 17236 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 17236 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 . 17236 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 17236 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 17236 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 17236 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 17236 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 17236 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 17236 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 17236 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 17236 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 17236 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 17236 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 17236 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 17236 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 17236 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 17236 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 17236 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 17236 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 17236 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 17236 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 17236 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 17236 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 17236 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 17236 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 17236 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 17236 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 17236 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 17236 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 17236 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 17236 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 17236 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 17236 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 17236 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 17236 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 17236 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 17236 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 17236 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 17236 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 17236 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 17236 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 17236 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 17236 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 17236 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 17236 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 17236 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 17236 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 17236 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 17236 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 17236 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 17236 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 17236 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 17236 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 17236 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 17236 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 17236 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 17236 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 17236 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 17236 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 17236 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 17236 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 17236 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 17236 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 17236 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 17236 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 17236 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 17236 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 17236 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 17236 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 17236 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 17236 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 17236 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 17236 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 17236 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 17236 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 17236 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 17236 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 17236 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 17236 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 . 17236 HEC 2 . SING FE NB no N 2 . 17236 HEC 3 . SING FE NC no N 3 . 17236 HEC 4 . SING FE ND no N 4 . 17236 HEC 5 . DOUB CHA C1A no N 5 . 17236 HEC 6 . SING CHA C4D no N 6 . 17236 HEC 7 . SING CHA HHA no N 7 . 17236 HEC 8 . DOUB CHB C4A no N 8 . 17236 HEC 9 . SING CHB C1B no N 9 . 17236 HEC 10 . SING CHB HHB no N 10 . 17236 HEC 11 . DOUB CHC C4B no N 11 . 17236 HEC 12 . SING CHC C1C no N 12 . 17236 HEC 13 . SING CHC HHC no N 13 . 17236 HEC 14 . DOUB CHD C4C no N 14 . 17236 HEC 15 . SING CHD C1D no N 15 . 17236 HEC 16 . SING CHD HHD no N 16 . 17236 HEC 17 . SING NA C1A yes N 17 . 17236 HEC 18 . SING NA C4A yes N 18 . 17236 HEC 19 . SING C1A C2A yes N 19 . 17236 HEC 20 . DOUB C2A C3A yes N 20 . 17236 HEC 21 . SING C2A CAA no N 21 . 17236 HEC 22 . SING C3A C4A yes N 22 . 17236 HEC 23 . SING C3A CMA no N 23 . 17236 HEC 24 . SING CMA HMA1 no N 24 . 17236 HEC 25 . SING CMA HMA2 no N 25 . 17236 HEC 26 . SING CMA HMA3 no N 26 . 17236 HEC 27 . SING CAA CBA no N 27 . 17236 HEC 28 . SING CAA HAA1 no N 28 . 17236 HEC 29 . SING CAA HAA2 no N 29 . 17236 HEC 30 . SING CBA CGA no N 30 . 17236 HEC 31 . SING CBA HBA1 no N 31 . 17236 HEC 32 . SING CBA HBA2 no N 32 . 17236 HEC 33 . DOUB CGA O1A no N 33 . 17236 HEC 34 . SING CGA O2A no N 34 . 17236 HEC 35 . SING O2A H2A no N 35 . 17236 HEC 36 . SING NB C1B yes N 36 . 17236 HEC 37 . SING NB C4B yes N 37 . 17236 HEC 38 . DOUB C1B C2B yes N 38 . 17236 HEC 39 . SING C2B C3B yes N 39 . 17236 HEC 40 . SING C2B CMB no N 40 . 17236 HEC 41 . SING C3B C4B yes N 41 . 17236 HEC 42 . DOUB C3B CAB no E 42 . 17236 HEC 43 . SING CMB HMB1 no N 43 . 17236 HEC 44 . SING CMB HMB2 no N 44 . 17236 HEC 45 . SING CMB HMB3 no N 45 . 17236 HEC 46 . SING CAB CBB no N 46 . 17236 HEC 47 . SING CAB HAB no N 47 . 17236 HEC 48 . SING CBB HBB1 no N 48 . 17236 HEC 49 . SING CBB HBB2 no N 49 . 17236 HEC 50 . SING CBB HBB3 no N 50 . 17236 HEC 51 . SING NC C1C yes N 51 . 17236 HEC 52 . SING NC C4C yes N 52 . 17236 HEC 53 . DOUB C1C C2C yes N 53 . 17236 HEC 54 . SING C2C C3C yes N 54 . 17236 HEC 55 . SING C2C CMC no N 55 . 17236 HEC 56 . SING C3C C4C yes N 56 . 17236 HEC 57 . DOUB C3C CAC no E 57 . 17236 HEC 58 . SING CMC HMC1 no N 58 . 17236 HEC 59 . SING CMC HMC2 no N 59 . 17236 HEC 60 . SING CMC HMC3 no N 60 . 17236 HEC 61 . SING CAC CBC no N 61 . 17236 HEC 62 . SING CAC HAC no N 62 . 17236 HEC 63 . SING CBC HBC1 no N 63 . 17236 HEC 64 . SING CBC HBC2 no N 64 . 17236 HEC 65 . SING CBC HBC3 no N 65 . 17236 HEC 66 . SING ND C1D yes N 66 . 17236 HEC 67 . SING ND C4D yes N 67 . 17236 HEC 68 . DOUB C1D C2D yes N 68 . 17236 HEC 69 . SING C2D C3D yes N 69 . 17236 HEC 70 . SING C2D CMD no N 70 . 17236 HEC 71 . DOUB C3D C4D yes N 71 . 17236 HEC 72 . SING C3D CAD no N 72 . 17236 HEC 73 . SING CMD HMD1 no N 73 . 17236 HEC 74 . SING CMD HMD2 no N 74 . 17236 HEC 75 . SING CMD HMD3 no N 75 . 17236 HEC 76 . SING CAD CBD no N 76 . 17236 HEC 77 . SING CAD HAD1 no N 77 . 17236 HEC 78 . SING CAD HAD2 no N 78 . 17236 HEC 79 . SING CBD CGD no N 79 . 17236 HEC 80 . SING CBD HBD1 no N 80 . 17236 HEC 81 . SING CBD HBD2 no N 81 . 17236 HEC 82 . DOUB CGD O1D no N 82 . 17236 HEC 83 . SING CGD O2D no N 83 . 17236 HEC 84 . SING O2D H2D no N 84 . 17236 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17236 _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 'cytochrome c' '[U-100% 13C; U-100% 15N]' . . 1 $cytochrome . . 0.8 . . mM . . . . 17236 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17236 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17236 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17236 _Sample.ID 2 _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 'cytochrome c' '[U-100% 15N]' . . 1 $cytochrome . . 0.8 . . mM . . . . 17236 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17236 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17236 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17236 _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 7 . pH 17236 1 pressure 1 . atm 17236 1 temperature 308 . K 17236 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17236 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17236 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17236 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17236 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17236 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17236 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17236 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17236 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17236 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 17236 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17236 _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_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17236 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17236 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17236 _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 . 900 . . . 17236 1 2 spectrometer_2 Bruker Avance . 800 . . . 17236 1 3 spectrometer_3 Bruker Avance . 700 . . . 17236 1 4 spectrometer_4 Bruker Avance . 500 . . . 17236 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 17236 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17236 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17236 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Dioxane 'methyl carbons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 17236 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 17236 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 17236 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 17236 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17236 1 2 '2D 1H-13C HSQC' . . . 17236 1 3 '3D CBCA(CO)NH' . . . 17236 1 4 '3D HNCO' . . . 17236 1 5 '3D HNCA' . . . 17236 1 6 '3D HBHA(CO)NH' . . . 17236 1 7 '3D HCCH-TOCSY' . . . 17236 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $XEASY . . 17236 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 6 6 GLY H H 1 8.68 0.02 . 1 . . . . 7 GLY H . 17236 1 2 . 1 1 6 6 GLY C C 13 172.5 0.3 . 1 . . . . 7 GLY C . 17236 1 3 . 1 1 6 6 GLY CA C 13 44.3 0.3 . 1 . . . . 7 GLY CA . 17236 1 4 . 1 1 6 6 GLY N N 15 111.5 0.3 . 1 . . . . 7 GLY N . 17236 1 5 . 1 1 7 7 GLU H H 1 8.10 0.02 . 1 . . . . 8 GLU H . 17236 1 6 . 1 1 7 7 GLU C C 13 171.1 0.3 . 1 . . . . 8 GLU C . 17236 1 7 . 1 1 7 7 GLU CA C 13 56.3 0.3 . 1 . . . . 8 GLU CA . 17236 1 8 . 1 1 7 7 GLU CB C 13 26.5 0.3 . 1 . . . . 8 GLU CB . 17236 1 9 . 1 1 7 7 GLU N N 15 121.4 0.3 . 1 . . . . 8 GLU N . 17236 1 10 . 1 1 8 8 GLN H H 1 7.29 0.02 . 1 . . . . 9 GLN H . 17236 1 11 . 1 1 8 8 GLN C C 13 174.8 0.3 . 1 . . . . 9 GLN C . 17236 1 12 . 1 1 8 8 GLN CA C 13 56.1 0.3 . 1 . . . . 9 GLN CA . 17236 1 13 . 1 1 8 8 GLN CB C 13 25.0 0.3 . 1 . . . . 9 GLN CB . 17236 1 14 . 1 1 8 8 GLN N N 15 118.4 0.3 . 1 . . . . 9 GLN N . 17236 1 15 . 1 1 9 9 ILE H H 1 7.88 0.02 . 1 . . . . 10 ILE H . 17236 1 16 . 1 1 9 9 ILE HA H 1 3.05 0.02 . 1 . . . . 10 ILE HA . 17236 1 17 . 1 1 9 9 ILE HB H 1 1.12 0.02 . 1 . . . . 10 ILE HB . 17236 1 18 . 1 1 9 9 ILE HG12 H 1 1.46 0.02 . 2 . . . . 10 ILE HG12 . 17236 1 19 . 1 1 9 9 ILE HG13 H 1 0.53 0.02 . 2 . . . . 10 ILE HG13 . 17236 1 20 . 1 1 9 9 ILE C C 13 176.9 0.3 . 1 . . . . 10 ILE C . 17236 1 21 . 1 1 9 9 ILE CA C 13 62.5 0.3 . 1 . . . . 10 ILE CA . 17236 1 22 . 1 1 9 9 ILE CB C 13 35.0 0.3 . 1 . . . . 10 ILE CB . 17236 1 23 . 1 1 9 9 ILE CD1 C 13 11.0 0.3 . 1 . . . . 10 ILE CD1 . 17236 1 24 . 1 1 9 9 ILE CG1 C 13 25.1 0.3 . 1 . . . . 10 ILE CG1 . 17236 1 25 . 1 1 9 9 ILE CG2 C 13 14.1 0.3 . 1 . . . . 10 ILE CG2 . 17236 1 26 . 1 1 9 9 ILE N N 15 121.1 0.3 . 1 . . . . 10 ILE N . 17236 1 27 . 1 1 10 10 PHE H H 1 8.18 0.02 . 1 . . . . 11 PHE H . 17236 1 28 . 1 1 10 10 PHE HA H 1 2.83 0.02 . 1 . . . . 11 PHE HA . 17236 1 29 . 1 1 10 10 PHE HB2 H 1 2.52 0.02 . 2 . . . . 11 PHE HB2 . 17236 1 30 . 1 1 10 10 PHE HB3 H 1 2.11 0.02 . 2 . . . . 11 PHE HB3 . 17236 1 31 . 1 1 10 10 PHE C C 13 174.1 0.3 . 1 . . . . 11 PHE C . 17236 1 32 . 1 1 10 10 PHE CA C 13 59.6 0.3 . 1 . . . . 11 PHE CA . 17236 1 33 . 1 1 10 10 PHE CB C 13 36.6 0.3 . 1 . . . . 11 PHE CB . 17236 1 34 . 1 1 10 10 PHE N N 15 120.2 0.3 . 1 . . . . 11 PHE N . 17236 1 35 . 1 1 11 11 ARG H H 1 8.58 0.02 . 1 . . . . 12 ARG H . 17236 1 36 . 1 1 11 11 ARG C C 13 175.8 0.3 . 1 . . . . 12 ARG C . 17236 1 37 . 1 1 11 11 ARG CA C 13 57.2 0.3 . 1 . . . . 12 ARG CA . 17236 1 38 . 1 1 11 11 ARG CB C 13 27.3 0.3 . 1 . . . . 12 ARG CB . 17236 1 39 . 1 1 11 11 ARG N N 15 119.1 0.3 . 1 . . . . 12 ARG N . 17236 1 40 . 1 1 12 12 THR H H 1 7.55 0.02 . 1 . . . . 13 THR H . 17236 1 41 . 1 1 12 12 THR CA C 13 61.7 0.3 . 1 . . . . 13 THR CA . 17236 1 42 . 1 1 12 12 THR CB C 13 67.2 0.3 . 1 . . . . 13 THR CB . 17236 1 43 . 1 1 12 12 THR N N 15 109.1 0.3 . 1 . . . . 13 THR N . 17236 1 44 . 1 1 13 13 ARG H H 1 8.07 0.02 . 1 . . . . 14 ARG H . 17236 1 45 . 1 1 13 13 ARG C C 13 173.7 0.3 . 1 . . . . 14 ARG C . 17236 1 46 . 1 1 13 13 ARG CA C 13 53.7 0.3 . 1 . . . . 14 ARG CA . 17236 1 47 . 1 1 13 13 ARG CB C 13 28.7 0.3 . 1 . . . . 14 ARG CB . 17236 1 48 . 1 1 13 13 ARG N N 15 116.2 0.3 . 1 . . . . 14 ARG N . 17236 1 49 . 1 1 14 14 CYS H H 1 7.25 0.02 . 1 . . . . 15 CYS H . 17236 1 50 . 1 1 14 14 CYS C C 13 173.9 0.3 . 1 . . . . 15 CYS C . 17236 1 51 . 1 1 14 14 CYS CA C 13 50.9 0.3 . 1 . . . . 15 CYS CA . 17236 1 52 . 1 1 14 14 CYS CB C 13 33.1 0.3 . 1 . . . . 15 CYS CB . 17236 1 53 . 1 1 14 14 CYS N N 15 115.1 0.3 . 1 . . . . 15 CYS N . 17236 1 54 . 1 1 15 15 SER H H 1 7.59 0.02 . 1 . . . . 16 SER H . 17236 1 55 . 1 1 15 15 SER C C 13 175.1 0.3 . 1 . . . . 16 SER C . 17236 1 56 . 1 1 15 15 SER CA C 13 59.2 0.3 . 1 . . . . 16 SER CA . 17236 1 57 . 1 1 15 15 SER CB C 13 61.1 0.3 . 1 . . . . 16 SER CB . 17236 1 58 . 1 1 15 15 SER N N 15 115.6 0.3 . 1 . . . . 16 SER N . 17236 1 59 . 1 1 16 16 SER H H 1 8.76 0.02 . 1 . . . . 17 SER H . 17236 1 60 . 1 1 16 16 SER C C 13 173.1 0.3 . 1 . . . . 17 SER C . 17236 1 61 . 1 1 16 16 SER CA C 13 58.7 0.3 . 1 . . . . 17 SER CA . 17236 1 62 . 1 1 16 16 SER CB C 13 60.2 0.3 . 1 . . . . 17 SER CB . 17236 1 63 . 1 1 16 16 SER N N 15 116.7 0.3 . 1 . . . . 17 SER N . 17236 1 64 . 1 1 17 17 CYS H H 1 9.44 0.02 . 1 . . . . 18 CYS H . 17236 1 65 . 1 1 17 17 CYS HA H 1 7.11 0.02 . 1 . . . . 18 CYS HA . 17236 1 66 . 1 1 17 17 CYS C C 13 174.4 0.3 . 1 . . . . 18 CYS C . 17236 1 67 . 1 1 17 17 CYS CA C 13 55.9 0.3 . 1 . . . . 18 CYS CA . 17236 1 68 . 1 1 17 17 CYS CB C 13 38.5 0.3 . 1 . . . . 18 CYS CB . 17236 1 69 . 1 1 17 17 CYS N N 15 116.9 0.3 . 1 . . . . 18 CYS N . 17236 1 70 . 1 1 18 18 HIS H H 1 11.07 0.02 . 1 . . . . 19 HIS H . 17236 1 71 . 1 1 18 18 HIS C C 13 174.1 0.3 . 1 . . . . 19 HIS C . 17236 1 72 . 1 1 18 18 HIS CA C 13 78.4 0.3 . 1 . . . . 19 HIS CA . 17236 1 73 . 1 1 18 18 HIS CB C 13 20.9 0.3 . 1 . . . . 19 HIS CB . 17236 1 74 . 1 1 18 18 HIS N N 15 117.6 0.3 . 1 . . . . 19 HIS N . 17236 1 75 . 1 1 19 19 THR H H 1 10.03 0.02 . 1 . . . . 20 THR H . 17236 1 76 . 1 1 19 19 THR C C 13 174.8 0.3 . 1 . . . . 20 THR C . 17236 1 77 . 1 1 19 19 THR CA C 13 58.7 0.3 . 1 . . . . 20 THR CA . 17236 1 78 . 1 1 19 19 THR CB C 13 69.5 0.3 . 1 . . . . 20 THR CB . 17236 1 79 . 1 1 19 19 THR N N 15 114.8 0.3 . 1 . . . . 20 THR N . 17236 1 80 . 1 1 20 20 VAL H H 1 9.17 0.02 . 1 . . . . 21 VAL H . 17236 1 81 . 1 1 20 20 VAL C C 13 172.5 0.3 . 1 . . . . 21 VAL C . 17236 1 82 . 1 1 20 20 VAL CA C 13 59.4 0.3 . 1 . . . . 21 VAL CA . 17236 1 83 . 1 1 20 20 VAL CB C 13 29.3 0.3 . 1 . . . . 21 VAL CB . 17236 1 84 . 1 1 20 20 VAL N N 15 120.9 0.3 . 1 . . . . 21 VAL N . 17236 1 85 . 1 1 21 21 GLY H H 1 10.68 0.02 . 1 . . . . 22 GLY H . 17236 1 86 . 1 1 21 21 GLY C C 13 172.3 0.3 . 1 . . . . 22 GLY C . 17236 1 87 . 1 1 21 21 GLY CA C 13 43.1 0.3 . 1 . . . . 22 GLY CA . 17236 1 88 . 1 1 21 21 GLY N N 15 116.6 0.3 . 1 . . . . 22 GLY N . 17236 1 89 . 1 1 22 22 ASN H H 1 9.11 0.02 . 1 . . . . 23 ASN H . 17236 1 90 . 1 1 22 22 ASN C C 13 171.4 0.3 . 1 . . . . 23 ASN C . 17236 1 91 . 1 1 22 22 ASN CA C 13 50.9 0.3 . 1 . . . . 23 ASN CA . 17236 1 92 . 1 1 22 22 ASN CB C 13 35.4 0.3 . 1 . . . . 23 ASN CB . 17236 1 93 . 1 1 22 22 ASN N N 15 119.3 0.3 . 1 . . . . 23 ASN N . 17236 1 94 . 1 1 23 23 THR H H 1 8.27 0.02 . 1 . . . . 24 THR H . 17236 1 95 . 1 1 23 23 THR C C 13 176.7 0.3 . 1 . . . . 24 THR C . 17236 1 96 . 1 1 23 23 THR CA C 13 59.1 0.3 . 1 . . . . 24 THR CA . 17236 1 97 . 1 1 23 23 THR CB C 13 67.2 0.3 . 1 . . . . 24 THR CB . 17236 1 98 . 1 1 23 23 THR N N 15 113.8 0.3 . 1 . . . . 24 THR N . 17236 1 99 . 1 1 24 24 GLU H H 1 8.41 0.02 . 1 . . . . 25 GLU H . 17236 1 100 . 1 1 24 24 GLU C C 13 172.0 0.3 . 1 . . . . 25 GLU C . 17236 1 101 . 1 1 24 24 GLU CA C 13 51.3 0.3 . 1 . . . . 25 GLU CA . 17236 1 102 . 1 1 24 24 GLU CB C 13 27.2 0.3 . 1 . . . . 25 GLU CB . 17236 1 103 . 1 1 24 24 GLU N N 15 124.1 0.3 . 1 . . . . 25 GLU N . 17236 1 104 . 1 1 26 26 GLY H H 1 8.65 0.02 . 1 . . . . 27 GLY H . 17236 1 105 . 1 1 26 26 GLY CA C 13 42.7 0.3 . 1 . . . . 27 GLY CA . 17236 1 106 . 1 1 26 26 GLY N N 15 109.3 0.3 . 1 . . . . 27 GLY N . 17236 1 107 . 1 1 27 27 GLN H H 1 8.00 0.02 . 1 . . . . 28 GLN H . 17236 1 108 . 1 1 27 27 GLN C C 13 171.3 0.3 . 1 . . . . 28 GLN C . 17236 1 109 . 1 1 27 27 GLN CA C 13 50.6 0.3 . 1 . . . . 28 GLN CA . 17236 1 110 . 1 1 27 27 GLN CB C 13 26.2 0.3 . 1 . . . . 28 GLN CB . 17236 1 111 . 1 1 27 27 GLN N N 15 120.2 0.3 . 1 . . . . 28 GLN N . 17236 1 112 . 1 1 29 29 GLY H H 1 8.68 0.02 . 1 . . . . 30 GLY H . 17236 1 113 . 1 1 29 29 GLY C C 13 175.0 0.3 . 1 . . . . 30 GLY C . 17236 1 114 . 1 1 29 29 GLY CA C 13 42.3 0.3 . 1 . . . . 30 GLY CA . 17236 1 115 . 1 1 29 29 GLY N N 15 109.3 0.3 . 1 . . . . 30 GLY N . 17236 1 116 . 1 1 30 30 ILE H H 1 9.09 0.02 . 1 . . . . 31 ILE H . 17236 1 117 . 1 1 30 30 ILE HA H 1 3.70 0.02 . 1 . . . . 31 ILE HA . 17236 1 118 . 1 1 30 30 ILE HB H 1 2.08 0.02 . 1 . . . . 31 ILE HB . 17236 1 119 . 1 1 30 30 ILE C C 13 171.4 0.3 . 1 . . . . 31 ILE C . 17236 1 120 . 1 1 30 30 ILE CA C 13 61.2 0.3 . 1 . . . . 31 ILE CA . 17236 1 121 . 1 1 30 30 ILE CB C 13 36.1 0.3 . 1 . . . . 31 ILE CB . 17236 1 122 . 1 1 30 30 ILE CD1 C 13 10.4 0.3 . 1 . . . . 31 ILE CD1 . 17236 1 123 . 1 1 30 30 ILE CG1 C 13 25.4 0.3 . 1 . . . . 31 ILE CG1 . 17236 1 124 . 1 1 30 30 ILE CG2 C 13 14.8 0.3 . 1 . . . . 31 ILE CG2 . 17236 1 125 . 1 1 30 30 ILE N N 15 120.5 0.3 . 1 . . . . 31 ILE N . 17236 1 126 . 1 1 31 31 GLY H H 1 8.84 0.02 . 1 . . . . 32 GLY H . 17236 1 127 . 1 1 31 31 GLY C C 13 172.9 0.3 . 1 . . . . 32 GLY C . 17236 1 128 . 1 1 31 31 GLY CA C 13 39.3 0.3 . 1 . . . . 32 GLY CA . 17236 1 129 . 1 1 31 31 GLY N N 15 103.6 0.3 . 1 . . . . 32 GLY N . 17236 1 130 . 1 1 33 33 ASP H H 1 9.44 0.02 . 1 . . . . 34 ASP H . 17236 1 131 . 1 1 33 33 ASP HA H 1 6.17 0.02 . 1 . . . . 34 ASP HA . 17236 1 132 . 1 1 33 33 ASP HB2 H 1 2.92 0.02 . 2 . . . . 34 ASP HB2 . 17236 1 133 . 1 1 33 33 ASP HB3 H 1 3.05 0.02 . 2 . . . . 34 ASP HB3 . 17236 1 134 . 1 1 33 33 ASP C C 13 175.4 0.3 . 1 . . . . 34 ASP C . 17236 1 135 . 1 1 33 33 ASP CA C 13 53.1 0.3 . 1 . . . . 34 ASP CA . 17236 1 136 . 1 1 33 33 ASP CB C 13 40.8 0.3 . 1 . . . . 34 ASP CB . 17236 1 137 . 1 1 33 33 ASP N N 15 124.7 0.3 . 1 . . . . 34 ASP N . 17236 1 138 . 1 1 34 34 LEU H H 1 9.46 0.02 . 1 . . . . 35 LEU H . 17236 1 139 . 1 1 34 34 LEU C C 13 175.5 0.3 . 1 . . . . 35 LEU C . 17236 1 140 . 1 1 34 34 LEU CA C 13 51.2 0.3 . 1 . . . . 35 LEU CA . 17236 1 141 . 1 1 34 34 LEU CB C 13 40.1 0.3 . 1 . . . . 35 LEU CB . 17236 1 142 . 1 1 34 34 LEU N N 15 122.3 0.3 . 1 . . . . 35 LEU N . 17236 1 143 . 1 1 35 35 LEU H H 1 8.49 0.02 . 1 . . . . 36 LEU H . 17236 1 144 . 1 1 35 35 LEU C C 13 174.2 0.3 . 1 . . . . 36 LEU C . 17236 1 145 . 1 1 35 35 LEU CA C 13 54.9 0.3 . 1 . . . . 36 LEU CA . 17236 1 146 . 1 1 35 35 LEU CB C 13 38.5 0.3 . 1 . . . . 36 LEU CB . 17236 1 147 . 1 1 35 35 LEU N N 15 123.2 0.3 . 1 . . . . 36 LEU N . 17236 1 148 . 1 1 36 36 GLY H H 1 7.93 0.02 . 1 . . . . 37 GLY H . 17236 1 149 . 1 1 36 36 GLY C C 13 175.8 0.3 . 1 . . . . 37 GLY C . 17236 1 150 . 1 1 36 36 GLY CA C 13 43.2 0.3 . 1 . . . . 37 GLY CA . 17236 1 151 . 1 1 36 36 GLY N N 15 114.3 0.3 . 1 . . . . 37 GLY N . 17236 1 152 . 1 1 37 37 VAL H H 1 7.59 0.02 . 1 . . . . 38 VAL H . 17236 1 153 . 1 1 37 37 VAL C C 13 173.8 0.3 . 1 . . . . 38 VAL C . 17236 1 154 . 1 1 37 37 VAL CA C 13 62.8 0.3 . 1 . . . . 38 VAL CA . 17236 1 155 . 1 1 37 37 VAL CB C 13 28.0 0.3 . 1 . . . . 38 VAL CB . 17236 1 156 . 1 1 37 37 VAL N N 15 122.4 0.3 . 1 . . . . 38 VAL N . 17236 1 157 . 1 1 38 38 THR H H 1 7.45 0.02 . 1 . . . . 39 THR H . 17236 1 158 . 1 1 38 38 THR HA H 1 3.73 0.02 . 1 . . . . 39 THR HA . 17236 1 159 . 1 1 38 38 THR HB H 1 4.17 0.02 . 1 . . . . 39 THR HB . 17236 1 160 . 1 1 38 38 THR C C 13 173.1 0.3 . 1 . . . . 39 THR C . 17236 1 161 . 1 1 38 38 THR CA C 13 61.0 0.3 . 1 . . . . 39 THR CA . 17236 1 162 . 1 1 38 38 THR CB C 13 64.0 0.3 . 1 . . . . 39 THR CB . 17236 1 163 . 1 1 38 38 THR CG2 C 13 20.5 0.3 . 1 . . . . 39 THR CG2 . 17236 1 164 . 1 1 38 38 THR N N 15 108.0 0.3 . 1 . . . . 39 THR N . 17236 1 165 . 1 1 39 39 ARG H H 1 7.16 0.02 . 1 . . . . 40 ARG H . 17236 1 166 . 1 1 39 39 ARG C C 13 172.9 0.3 . 1 . . . . 40 ARG C . 17236 1 167 . 1 1 39 39 ARG CA C 13 53.3 0.3 . 1 . . . . 40 ARG CA . 17236 1 168 . 1 1 39 39 ARG CB C 13 27.2 0.3 . 1 . . . . 40 ARG CB . 17236 1 169 . 1 1 39 39 ARG N N 15 118.6 0.3 . 1 . . . . 40 ARG N . 17236 1 170 . 1 1 40 40 GLN H H 1 7.18 0.02 . 1 . . . . 41 GLN H . 17236 1 171 . 1 1 40 40 GLN C C 13 174.2 0.3 . 1 . . . . 41 GLN C . 17236 1 172 . 1 1 40 40 GLN CA C 13 53.6 0.3 . 1 . . . . 41 GLN CA . 17236 1 173 . 1 1 40 40 GLN CB C 13 27.7 0.3 . 1 . . . . 41 GLN CB . 17236 1 174 . 1 1 40 40 GLN N N 15 116.1 0.3 . 1 . . . . 41 GLN N . 17236 1 175 . 1 1 41 41 ARG H H 1 7.06 0.02 . 1 . . . . 42 ARG H . 17236 1 176 . 1 1 41 41 ARG C C 13 173.0 0.3 . 1 . . . . 42 ARG C . 17236 1 177 . 1 1 41 41 ARG CA C 13 49.1 0.3 . 1 . . . . 42 ARG CA . 17236 1 178 . 1 1 41 41 ARG CB C 13 28.9 0.3 . 1 . . . . 42 ARG CB . 17236 1 179 . 1 1 41 41 ARG N N 15 114.5 0.3 . 1 . . . . 42 ARG N . 17236 1 180 . 1 1 42 42 ASP H H 1 8.47 0.02 . 1 . . . . 43 ASP H . 17236 1 181 . 1 1 42 42 ASP C C 13 173.0 0.3 . 1 . . . . 43 ASP C . 17236 1 182 . 1 1 42 42 ASP CA C 13 51.8 0.3 . 1 . . . . 43 ASP CA . 17236 1 183 . 1 1 42 42 ASP CB C 13 39.9 0.3 . 1 . . . . 43 ASP CB . 17236 1 184 . 1 1 42 42 ASP N N 15 123.0 0.3 . 1 . . . . 43 ASP N . 17236 1 185 . 1 1 43 43 ALA H H 1 8.86 0.02 . 1 . . . . 44 ALA H . 17236 1 186 . 1 1 43 43 ALA C C 13 174.2 0.3 . 1 . . . . 44 ALA C . 17236 1 187 . 1 1 43 43 ALA CA C 13 53.3 0.3 . 1 . . . . 44 ALA CA . 17236 1 188 . 1 1 43 43 ALA CB C 13 15.8 0.3 . 1 . . . . 44 ALA CB . 17236 1 189 . 1 1 43 43 ALA N N 15 128.9 0.3 . 1 . . . . 44 ALA N . 17236 1 190 . 1 1 44 44 ASN H H 1 8.28 0.02 . 1 . . . . 45 ASN H . 17236 1 191 . 1 1 44 44 ASN C C 13 173.0 0.3 . 1 . . . . 45 ASN C . 17236 1 192 . 1 1 44 44 ASN CA C 13 53.2 0.3 . 1 . . . . 45 ASN CA . 17236 1 193 . 1 1 44 44 ASN N N 15 113.8 0.3 . 1 . . . . 45 ASN N . 17236 1 194 . 1 1 45 45 TRP H H 1 8.11 0.02 . 1 . . . . 46 TRP H . 17236 1 195 . 1 1 45 45 TRP C C 13 175.6 0.3 . 1 . . . . 46 TRP C . 17236 1 196 . 1 1 45 45 TRP CA C 13 60.1 0.3 . 1 . . . . 46 TRP CA . 17236 1 197 . 1 1 45 45 TRP CB C 13 27.2 0.3 . 1 . . . . 46 TRP CB . 17236 1 198 . 1 1 45 45 TRP N N 15 124.0 0.3 . 1 . . . . 46 TRP N . 17236 1 199 . 1 1 46 46 LEU H H 1 8.41 0.02 . 1 . . . . 47 LEU H . 17236 1 200 . 1 1 46 46 LEU C C 13 174.0 0.3 . 1 . . . . 47 LEU C . 17236 1 201 . 1 1 46 46 LEU CA C 13 55.8 0.3 . 1 . . . . 47 LEU CA . 17236 1 202 . 1 1 46 46 LEU CB C 13 39.7 0.3 . 1 . . . . 47 LEU CB . 17236 1 203 . 1 1 46 46 LEU N N 15 117.2 0.3 . 1 . . . . 47 LEU N . 17236 1 204 . 1 1 47 47 VAL H H 1 7.78 0.02 . 1 . . . . 48 VAL H . 17236 1 205 . 1 1 47 47 VAL C C 13 175.1 0.3 . 1 . . . . 48 VAL C . 17236 1 206 . 1 1 47 47 VAL CA C 13 64.0 0.3 . 1 . . . . 48 VAL CA . 17236 1 207 . 1 1 47 47 VAL CB C 13 29.1 0.3 . 1 . . . . 48 VAL CB . 17236 1 208 . 1 1 47 47 VAL N N 15 115.8 0.3 . 1 . . . . 48 VAL N . 17236 1 209 . 1 1 48 48 ARG H H 1 7.27 0.02 . 1 . . . . 49 ARG H . 17236 1 210 . 1 1 48 48 ARG C C 13 174.2 0.3 . 1 . . . . 49 ARG C . 17236 1 211 . 1 1 48 48 ARG CA C 13 57.9 0.3 . 1 . . . . 49 ARG CA . 17236 1 212 . 1 1 48 48 ARG CB C 13 27.1 0.3 . 1 . . . . 49 ARG CB . 17236 1 213 . 1 1 48 48 ARG N N 15 118.8 0.3 . 1 . . . . 49 ARG N . 17236 1 214 . 1 1 49 49 TRP H H 1 9.13 0.02 . 1 . . . . 50 TRP H . 17236 1 215 . 1 1 49 49 TRP HA H 1 5.41 0.02 . 1 . . . . 50 TRP HA . 17236 1 216 . 1 1 49 49 TRP HB2 H 1 3.35 0.02 . 2 . . . . 50 TRP HB2 . 17236 1 217 . 1 1 49 49 TRP HB3 H 1 2.56 0.02 . 2 . . . . 50 TRP HB3 . 17236 1 218 . 1 1 49 49 TRP C C 13 174.8 0.3 . 1 . . . . 50 TRP C . 17236 1 219 . 1 1 49 49 TRP CA C 13 58.5 0.3 . 1 . . . . 50 TRP CA . 17236 1 220 . 1 1 49 49 TRP CB C 13 27.0 0.3 . 1 . . . . 50 TRP CB . 17236 1 221 . 1 1 49 49 TRP N N 15 120.6 0.3 . 1 . . . . 50 TRP N . 17236 1 222 . 1 1 50 50 LEU H H 1 8.07 0.02 . 1 . . . . 51 LEU H . 17236 1 223 . 1 1 50 50 LEU C C 13 174.1 0.3 . 1 . . . . 51 LEU C . 17236 1 224 . 1 1 50 50 LEU CA C 13 54.9 0.3 . 1 . . . . 51 LEU CA . 17236 1 225 . 1 1 50 50 LEU CB C 13 39.0 0.3 . 1 . . . . 51 LEU CB . 17236 1 226 . 1 1 50 50 LEU N N 15 111.2 0.3 . 1 . . . . 51 LEU N . 17236 1 227 . 1 1 51 51 LYS H H 1 8.17 0.02 . 1 . . . . 52 LYS H . 17236 1 228 . 1 1 51 51 LYS C C 13 177.2 0.3 . 1 . . . . 52 LYS C . 17236 1 229 . 1 1 51 51 LYS CA C 13 57.7 0.3 . 1 . . . . 52 LYS CA . 17236 1 230 . 1 1 51 51 LYS CB C 13 31.7 0.3 . 1 . . . . 52 LYS CB . 17236 1 231 . 1 1 51 51 LYS N N 15 118.2 0.3 . 1 . . . . 52 LYS N . 17236 1 232 . 1 1 52 52 VAL H H 1 9.50 0.02 . 1 . . . . 53 VAL H . 17236 1 233 . 1 1 52 52 VAL C C 13 176.0 0.3 . 1 . . . . 53 VAL C . 17236 1 234 . 1 1 52 52 VAL CA C 13 55.7 0.3 . 1 . . . . 53 VAL CA . 17236 1 235 . 1 1 52 52 VAL CB C 13 30.7 0.3 . 1 . . . . 53 VAL CB . 17236 1 236 . 1 1 52 52 VAL N N 15 110.8 0.3 . 1 . . . . 53 VAL N . 17236 1 237 . 1 1 54 54 ASP H H 1 9.91 0.02 . 1 . . . . 55 ASP H . 17236 1 238 . 1 1 54 54 ASP C C 13 177.3 0.3 . 1 . . . . 55 ASP C . 17236 1 239 . 1 1 54 54 ASP CA C 13 53.8 0.3 . 1 . . . . 55 ASP CA . 17236 1 240 . 1 1 54 54 ASP CB C 13 35.8 0.3 . 1 . . . . 55 ASP CB . 17236 1 241 . 1 1 54 54 ASP N N 15 112.9 0.3 . 1 . . . . 55 ASP N . 17236 1 242 . 1 1 55 55 GLN H H 1 7.86 0.02 . 1 . . . . 56 GLN H . 17236 1 243 . 1 1 55 55 GLN C C 13 179.0 0.3 . 1 . . . . 56 GLN C . 17236 1 244 . 1 1 55 55 GLN CA C 13 56.1 0.3 . 1 . . . . 56 GLN CA . 17236 1 245 . 1 1 55 55 GLN CB C 13 25.4 0.3 . 1 . . . . 56 GLN CB . 17236 1 246 . 1 1 55 55 GLN N N 15 122.9 0.3 . 1 . . . . 56 GLN N . 17236 1 247 . 1 1 56 56 MET H H 1 8.33 0.02 . 1 . . . . 57 MET H . 17236 1 248 . 1 1 56 56 MET C C 13 175.8 0.3 . 1 . . . . 57 MET C . 17236 1 249 . 1 1 56 56 MET CA C 13 57.9 0.3 . 1 . . . . 57 MET CA . 17236 1 250 . 1 1 56 56 MET N N 15 119.0 0.3 . 1 . . . . 57 MET N . 17236 1 251 . 1 1 57 57 LEU H H 1 8.80 0.02 . 1 . . . . 58 LEU H . 17236 1 252 . 1 1 57 57 LEU C C 13 176.1 0.3 . 1 . . . . 58 LEU C . 17236 1 253 . 1 1 57 57 LEU CA C 13 55.5 0.3 . 1 . . . . 58 LEU CA . 17236 1 254 . 1 1 57 57 LEU CB C 13 38.6 0.3 . 1 . . . . 58 LEU CB . 17236 1 255 . 1 1 57 57 LEU N N 15 118.5 0.3 . 1 . . . . 58 LEU N . 17236 1 256 . 1 1 58 58 ALA H H 1 8.13 0.02 . 1 . . . . 59 ALA H . 17236 1 257 . 1 1 58 58 ALA C C 13 178.4 0.3 . 1 . . . . 59 ALA C . 17236 1 258 . 1 1 58 58 ALA CA C 13 52.8 0.3 . 1 . . . . 59 ALA CA . 17236 1 259 . 1 1 58 58 ALA CB C 13 15.2 0.3 . 1 . . . . 59 ALA CB . 17236 1 260 . 1 1 58 58 ALA N N 15 124.3 0.3 . 1 . . . . 59 ALA N . 17236 1 261 . 1 1 59 59 GLU H H 1 8.19 0.02 . 1 . . . . 60 GLU H . 17236 1 262 . 1 1 59 59 GLU C C 13 177.5 0.3 . 1 . . . . 60 GLU C . 17236 1 263 . 1 1 59 59 GLU CA C 13 53.2 0.3 . 1 . . . . 60 GLU CA . 17236 1 264 . 1 1 59 59 GLU CB C 13 26.5 0.3 . 1 . . . . 60 GLU CB . 17236 1 265 . 1 1 59 59 GLU N N 15 115.5 0.3 . 1 . . . . 60 GLU N . 17236 1 266 . 1 1 60 60 LYS H H 1 8.00 0.02 . 1 . . . . 61 LYS H . 17236 1 267 . 1 1 60 60 LYS C C 13 173.1 0.3 . 1 . . . . 61 LYS C . 17236 1 268 . 1 1 60 60 LYS CA C 13 53.6 0.3 . 1 . . . . 61 LYS CA . 17236 1 269 . 1 1 60 60 LYS CB C 13 25.8 0.3 . 1 . . . . 61 LYS CB . 17236 1 270 . 1 1 60 60 LYS N N 15 116.2 0.3 . 1 . . . . 61 LYS N . 17236 1 271 . 1 1 61 61 ASP H H 1 8.25 0.02 . 1 . . . . 62 ASP H . 17236 1 272 . 1 1 61 61 ASP C C 13 173.4 0.3 . 1 . . . . 62 ASP C . 17236 1 273 . 1 1 61 61 ASP CA C 13 50.8 0.3 . 1 . . . . 62 ASP CA . 17236 1 274 . 1 1 61 61 ASP CB C 13 40.4 0.3 . 1 . . . . 62 ASP CB . 17236 1 275 . 1 1 61 61 ASP N N 15 121.5 0.3 . 1 . . . . 62 ASP N . 17236 1 276 . 1 1 63 63 LEU H H 1 7.74 0.02 . 1 . . . . 64 LEU H . 17236 1 277 . 1 1 63 63 LEU C C 13 176.6 0.3 . 1 . . . . 64 LEU C . 17236 1 278 . 1 1 63 63 LEU CA C 13 54.7 0.3 . 1 . . . . 64 LEU CA . 17236 1 279 . 1 1 63 63 LEU CB C 13 37.8 0.3 . 1 . . . . 64 LEU CB . 17236 1 280 . 1 1 63 63 LEU N N 15 120.2 0.3 . 1 . . . . 64 LEU N . 17236 1 281 . 1 1 64 64 ALA H H 1 9.21 0.02 . 1 . . . . 65 ALA H . 17236 1 282 . 1 1 64 64 ALA C C 13 175.6 0.3 . 1 . . . . 65 ALA C . 17236 1 283 . 1 1 64 64 ALA CA C 13 53.3 0.3 . 1 . . . . 65 ALA CA . 17236 1 284 . 1 1 64 64 ALA CB C 13 16.9 0.3 . 1 . . . . 65 ALA CB . 17236 1 285 . 1 1 64 64 ALA N N 15 122.7 0.3 . 1 . . . . 65 ALA N . 17236 1 286 . 1 1 65 65 MET H H 1 8.55 0.02 . 1 . . . . 66 MET H . 17236 1 287 . 1 1 65 65 MET C C 13 176.9 0.3 . 1 . . . . 66 MET C . 17236 1 288 . 1 1 65 65 MET CA C 13 53.7 0.3 . 1 . . . . 66 MET CA . 17236 1 289 . 1 1 65 65 MET CB C 13 27.7 0.3 . 1 . . . . 66 MET CB . 17236 1 290 . 1 1 65 65 MET N N 15 112.3 0.3 . 1 . . . . 66 MET N . 17236 1 291 . 1 1 66 66 LEU H H 1 7.57 0.02 . 1 . . . . 67 LEU H . 17236 1 292 . 1 1 66 66 LEU C C 13 176.7 0.3 . 1 . . . . 67 LEU C . 17236 1 293 . 1 1 66 66 LEU CA C 13 55.6 0.3 . 1 . . . . 67 LEU CA . 17236 1 294 . 1 1 66 66 LEU CB C 13 39.2 0.3 . 1 . . . . 67 LEU CB . 17236 1 295 . 1 1 66 66 LEU N N 15 123.1 0.3 . 1 . . . . 67 LEU N . 17236 1 296 . 1 1 67 67 LEU H H 1 7.76 0.02 . 1 . . . . 68 LEU H . 17236 1 297 . 1 1 67 67 LEU C C 13 177.4 0.3 . 1 . . . . 68 LEU C . 17236 1 298 . 1 1 67 67 LEU CA C 13 54.3 0.3 . 1 . . . . 68 LEU CA . 17236 1 299 . 1 1 67 67 LEU CB C 13 40.1 0.3 . 1 . . . . 68 LEU CB . 17236 1 300 . 1 1 67 67 LEU N N 15 118.9 0.3 . 1 . . . . 68 LEU N . 17236 1 301 . 1 1 68 68 PHE H H 1 8.56 0.02 . 1 . . . . 69 PHE H . 17236 1 302 . 1 1 68 68 PHE C C 13 175.0 0.3 . 1 . . . . 69 PHE C . 17236 1 303 . 1 1 68 68 PHE CA C 13 57.4 0.3 . 1 . . . . 69 PHE CA . 17236 1 304 . 1 1 68 68 PHE CB C 13 37.4 0.3 . 1 . . . . 69 PHE CB . 17236 1 305 . 1 1 68 68 PHE N N 15 121.3 0.3 . 1 . . . . 69 PHE N . 17236 1 306 . 1 1 69 69 GLU H H 1 7.68 0.02 . 1 . . . . 70 GLU H . 17236 1 307 . 1 1 69 69 GLU C C 13 174.5 0.3 . 1 . . . . 70 GLU C . 17236 1 308 . 1 1 69 69 GLU CA C 13 55.5 0.3 . 1 . . . . 70 GLU CA . 17236 1 309 . 1 1 69 69 GLU CB C 13 26.3 0.3 . 1 . . . . 70 GLU CB . 17236 1 310 . 1 1 69 69 GLU N N 15 116.4 0.3 . 1 . . . . 70 GLU N . 17236 1 311 . 1 1 70 70 GLN H H 1 7.48 0.02 . 1 . . . . 71 GLN H . 17236 1 312 . 1 1 70 70 GLN C C 13 176.5 0.3 . 1 . . . . 71 GLN C . 17236 1 313 . 1 1 70 70 GLN CA C 13 55.1 0.3 . 1 . . . . 71 GLN CA . 17236 1 314 . 1 1 70 70 GLN CB C 13 25.1 0.3 . 1 . . . . 71 GLN CB . 17236 1 315 . 1 1 70 70 GLN N N 15 119.3 0.3 . 1 . . . . 71 GLN N . 17236 1 316 . 1 1 71 71 TYR H H 1 7.08 0.02 . 1 . . . . 72 TYR H . 17236 1 317 . 1 1 71 71 TYR C C 13 173.9 0.3 . 1 . . . . 72 TYR C . 17236 1 318 . 1 1 71 71 TYR CA C 13 55.6 0.3 . 1 . . . . 72 TYR CA . 17236 1 319 . 1 1 71 71 TYR CB C 13 31.6 0.3 . 1 . . . . 72 TYR CB . 17236 1 320 . 1 1 71 71 TYR N N 15 116.3 0.3 . 1 . . . . 72 TYR N . 17236 1 321 . 1 1 72 72 ASN H H 1 6.88 0.02 . 1 . . . . 73 ASN H . 17236 1 322 . 1 1 72 72 ASN C C 13 172.3 0.3 . 1 . . . . 73 ASN C . 17236 1 323 . 1 1 72 72 ASN CA C 13 51.4 0.3 . 1 . . . . 73 ASN CA . 17236 1 324 . 1 1 72 72 ASN CB C 13 33.7 0.3 . 1 . . . . 73 ASN CB . 17236 1 325 . 1 1 72 72 ASN N N 15 111.9 0.3 . 1 . . . . 73 ASN N . 17236 1 326 . 1 1 73 73 ARG H H 1 7.74 0.02 . 1 . . . . 74 ARG H . 17236 1 327 . 1 1 73 73 ARG C C 13 170.2 0.3 . 1 . . . . 74 ARG C . 17236 1 328 . 1 1 73 73 ARG CA C 13 53.0 0.3 . 1 . . . . 74 ARG CA . 17236 1 329 . 1 1 73 73 ARG CB C 13 22.5 0.3 . 1 . . . . 74 ARG CB . 17236 1 330 . 1 1 73 73 ARG N N 15 109.4 0.3 . 1 . . . . 74 ARG N . 17236 1 331 . 1 1 74 74 LEU H H 1 5.61 0.02 . 1 . . . . 75 LEU H . 17236 1 332 . 1 1 74 74 LEU C C 13 170.9 0.3 . 1 . . . . 75 LEU C . 17236 1 333 . 1 1 74 74 LEU CA C 13 49.6 0.3 . 1 . . . . 75 LEU CA . 17236 1 334 . 1 1 74 74 LEU N N 15 117.7 0.3 . 1 . . . . 75 LEU N . 17236 1 335 . 1 1 75 75 ALA H H 1 8.60 0.02 . 1 . . . . 76 ALA H . 17236 1 336 . 1 1 75 75 ALA C C 13 172.0 0.3 . 1 . . . . 76 ALA C . 17236 1 337 . 1 1 75 75 ALA CA C 13 48.7 0.3 . 1 . . . . 76 ALA CA . 17236 1 338 . 1 1 75 75 ALA CB C 13 15.5 0.3 . 1 . . . . 76 ALA CB . 17236 1 339 . 1 1 75 75 ALA N N 15 132.1 0.3 . 1 . . . . 76 ALA N . 17236 1 340 . 1 1 76 76 MET H H 1 6.84 0.02 . 1 . . . . 77 MET H . 17236 1 341 . 1 1 76 76 MET C C 13 171.4 0.3 . 1 . . . . 77 MET C . 17236 1 342 . 1 1 76 76 MET CA C 13 63.6 0.3 . 1 . . . . 77 MET CA . 17236 1 343 . 1 1 76 76 MET CB C 13 13.7 0.3 . 1 . . . . 77 MET CB . 17236 1 344 . 1 1 76 76 MET N N 15 124.9 0.3 . 1 . . . . 77 MET N . 17236 1 345 . 1 1 78 78 ASN H H 1 8.92 0.02 . 1 . . . . 79 ASN H . 17236 1 346 . 1 1 78 78 ASN C C 13 173.5 0.3 . 1 . . . . 79 ASN C . 17236 1 347 . 1 1 78 78 ASN CA C 13 51.1 0.3 . 1 . . . . 79 ASN CA . 17236 1 348 . 1 1 78 78 ASN CB C 13 35.3 0.3 . 1 . . . . 79 ASN CB . 17236 1 349 . 1 1 78 78 ASN N N 15 118.7 0.3 . 1 . . . . 79 ASN N . 17236 1 350 . 1 1 79 79 MET H H 1 8.64 0.02 . 1 . . . . 80 MET H . 17236 1 351 . 1 1 79 79 MET C C 13 173.4 0.3 . 1 . . . . 80 MET C . 17236 1 352 . 1 1 79 79 MET CA C 13 51.9 0.3 . 1 . . . . 80 MET CA . 17236 1 353 . 1 1 79 79 MET CB C 13 27.6 0.3 . 1 . . . . 80 MET CB . 17236 1 354 . 1 1 79 79 MET N N 15 127.3 0.3 . 1 . . . . 80 MET N . 17236 1 355 . 1 1 80 80 ARG H H 1 9.29 0.02 . 1 . . . . 81 ARG H . 17236 1 356 . 1 1 80 80 ARG C C 13 171.5 0.3 . 1 . . . . 81 ARG C . 17236 1 357 . 1 1 80 80 ARG CA C 13 53.3 0.3 . 1 . . . . 81 ARG CA . 17236 1 358 . 1 1 80 80 ARG CB C 13 23.4 0.3 . 1 . . . . 81 ARG CB . 17236 1 359 . 1 1 80 80 ARG N N 15 118.4 0.3 . 1 . . . . 81 ARG N . 17236 1 360 . 1 1 81 81 LEU H H 1 8.39 0.02 . 1 . . . . 82 LEU H . 17236 1 361 . 1 1 81 81 LEU C C 13 173.6 0.3 . 1 . . . . 82 LEU C . 17236 1 362 . 1 1 81 81 LEU CA C 13 51.9 0.3 . 1 . . . . 82 LEU CA . 17236 1 363 . 1 1 81 81 LEU CB C 13 40.3 0.3 . 1 . . . . 82 LEU CB . 17236 1 364 . 1 1 81 81 LEU N N 15 118.7 0.3 . 1 . . . . 82 LEU N . 17236 1 365 . 1 1 82 82 GLY H H 1 8.57 0.02 . 1 . . . . 83 GLY H . 17236 1 366 . 1 1 82 82 GLY C C 13 175.3 0.3 . 1 . . . . 83 GLY C . 17236 1 367 . 1 1 82 82 GLY CA C 13 40.6 0.3 . 1 . . . . 83 GLY CA . 17236 1 368 . 1 1 82 82 GLY N N 15 109.7 0.3 . 1 . . . . 83 GLY N . 17236 1 369 . 1 1 83 83 ASP H H 1 8.61 0.02 . 1 . . . . 84 ASP H . 17236 1 370 . 1 1 83 83 ASP C C 13 171.6 0.3 . 1 . . . . 84 ASP C . 17236 1 371 . 1 1 83 83 ASP CA C 13 55.7 0.3 . 1 . . . . 84 ASP CA . 17236 1 372 . 1 1 83 83 ASP N N 15 120.2 0.3 . 1 . . . . 84 ASP N . 17236 1 373 . 1 1 86 86 VAL H H 1 8.52 0.02 . 1 . . . . 87 VAL H . 17236 1 374 . 1 1 86 86 VAL C C 13 177.1 0.3 . 1 . . . . 87 VAL C . 17236 1 375 . 1 1 86 86 VAL CA C 13 55.0 0.3 . 1 . . . . 87 VAL CA . 17236 1 376 . 1 1 86 86 VAL CB C 13 26.6 0.3 . 1 . . . . 87 VAL CB . 17236 1 377 . 1 1 86 86 VAL N N 15 120.2 0.3 . 1 . . . . 87 VAL N . 17236 1 378 . 1 1 87 87 SER H H 1 7.20 0.02 . 1 . . . . 88 SER H . 17236 1 379 . 1 1 87 87 SER C C 13 175.7 0.3 . 1 . . . . 88 SER C . 17236 1 380 . 1 1 87 87 SER CA C 13 64.1 0.3 . 1 . . . . 88 SER CA . 17236 1 381 . 1 1 87 87 SER CB C 13 66.0 0.3 . 1 . . . . 88 SER CB . 17236 1 382 . 1 1 87 87 SER N N 15 114.5 0.3 . 1 . . . . 88 SER N . 17236 1 383 . 1 1 88 88 ALA H H 1 7.92 0.02 . 1 . . . . 89 ALA H . 17236 1 384 . 1 1 88 88 ALA C C 13 172.6 0.3 . 1 . . . . 89 ALA C . 17236 1 385 . 1 1 88 88 ALA CA C 13 51.9 0.3 . 1 . . . . 89 ALA CA . 17236 1 386 . 1 1 88 88 ALA CB C 13 14.7 0.3 . 1 . . . . 89 ALA CB . 17236 1 387 . 1 1 88 88 ALA N N 15 122.6 0.3 . 1 . . . . 89 ALA N . 17236 1 388 . 1 1 89 89 LEU H H 1 7.90 0.02 . 1 . . . . 90 LEU H . 17236 1 389 . 1 1 89 89 LEU C C 13 177.8 0.3 . 1 . . . . 90 LEU C . 17236 1 390 . 1 1 89 89 LEU CA C 13 54.9 0.3 . 1 . . . . 90 LEU CA . 17236 1 391 . 1 1 89 89 LEU N N 15 120.4 0.3 . 1 . . . . 90 LEU N . 17236 1 392 . 1 1 90 90 ILE H H 1 7.90 0.02 . 1 . . . . 91 ILE H . 17236 1 393 . 1 1 90 90 ILE HA H 1 2.87 0.02 . 1 . . . . 91 ILE HA . 17236 1 394 . 1 1 90 90 ILE HB H 1 1.54 0.02 . 1 . . . . 91 ILE HB . 17236 1 395 . 1 1 90 90 ILE HG12 H 1 0.38 0.02 . 2 . . . . 91 ILE HG12 . 17236 1 396 . 1 1 90 90 ILE HG13 H 1 1.20 0.02 . 2 . . . . 91 ILE HG13 . 17236 1 397 . 1 1 90 90 ILE C C 13 175.0 0.3 . 1 . . . . 91 ILE C . 17236 1 398 . 1 1 90 90 ILE CA C 13 62.9 0.3 . 1 . . . . 91 ILE CA . 17236 1 399 . 1 1 90 90 ILE CB C 13 34.0 0.3 . 1 . . . . 91 ILE CB . 17236 1 400 . 1 1 90 90 ILE CD1 C 13 10.0 0.3 . 1 . . . . 91 ILE CD1 . 17236 1 401 . 1 1 90 90 ILE CG1 C 13 26.6 0.3 . 1 . . . . 91 ILE CG1 . 17236 1 402 . 1 1 90 90 ILE CG2 C 13 13.6 0.3 . 1 . . . . 91 ILE CG2 . 17236 1 403 . 1 1 90 90 ILE N N 15 119.5 0.3 . 1 . . . . 91 ILE N . 17236 1 404 . 1 1 91 91 SER H H 1 7.64 0.02 . 1 . . . . 92 SER H . 17236 1 405 . 1 1 91 91 SER C C 13 174.6 0.3 . 1 . . . . 92 SER C . 17236 1 406 . 1 1 91 91 SER CA C 13 59.6 0.3 . 1 . . . . 92 SER CA . 17236 1 407 . 1 1 91 91 SER N N 15 113.7 0.3 . 1 . . . . 92 SER N . 17236 1 408 . 1 1 92 92 TYR H H 1 7.61 0.02 . 1 . . . . 93 TYR H . 17236 1 409 . 1 1 92 92 TYR C C 13 173.7 0.3 . 1 . . . . 93 TYR C . 17236 1 410 . 1 1 92 92 TYR CA C 13 57.9 0.3 . 1 . . . . 93 TYR CA . 17236 1 411 . 1 1 92 92 TYR CB C 13 35.0 0.3 . 1 . . . . 93 TYR CB . 17236 1 412 . 1 1 92 92 TYR N N 15 121.9 0.3 . 1 . . . . 93 TYR N . 17236 1 413 . 1 1 93 93 LEU H H 1 7.94 0.02 . 1 . . . . 94 LEU H . 17236 1 414 . 1 1 93 93 LEU C C 13 172.9 0.3 . 1 . . . . 94 LEU C . 17236 1 415 . 1 1 93 93 LEU CA C 13 54.9 0.3 . 1 . . . . 94 LEU CA . 17236 1 416 . 1 1 93 93 LEU CB C 13 38.1 0.3 . 1 . . . . 94 LEU CB . 17236 1 417 . 1 1 93 93 LEU N N 15 118.5 0.3 . 1 . . . . 94 LEU N . 17236 1 418 . 1 1 94 94 GLU H H 1 8.17 0.02 . 1 . . . . 95 GLU H . 17236 1 419 . 1 1 94 94 GLU C C 13 177.5 0.3 . 1 . . . . 95 GLU C . 17236 1 420 . 1 1 94 94 GLU CA C 13 56.4 0.3 . 1 . . . . 95 GLU CA . 17236 1 421 . 1 1 94 94 GLU CB C 13 25.9 0.3 . 1 . . . . 95 GLU CB . 17236 1 422 . 1 1 94 94 GLU N N 15 122.4 0.3 . 1 . . . . 95 GLU N . 17236 1 423 . 1 1 95 95 GLU H H 1 8.21 0.02 . 1 . . . . 96 GLU H . 17236 1 424 . 1 1 95 95 GLU C C 13 175.2 0.3 . 1 . . . . 96 GLU C . 17236 1 425 . 1 1 95 95 GLU CA C 13 56.6 0.3 . 1 . . . . 96 GLU CA . 17236 1 426 . 1 1 95 95 GLU N N 15 121.7 0.3 . 1 . . . . 96 GLU N . 17236 1 427 . 1 1 99 99 ARG H H 1 7.85 0.02 . 1 . . . . 100 ARG H . 17236 1 428 . 1 1 99 99 ARG C C 13 177.3 0.3 . 1 . . . . 100 ARG C . 17236 1 429 . 1 1 99 99 ARG CA C 13 56.2 0.3 . 1 . . . . 100 ARG CA . 17236 1 430 . 1 1 99 99 ARG CB C 13 28.2 0.3 . 1 . . . . 100 ARG CB . 17236 1 431 . 1 1 99 99 ARG N N 15 118.2 0.3 . 1 . . . . 100 ARG N . 17236 1 432 . 1 1 100 100 LEU H H 1 7.59 0.02 . 1 . . . . 101 LEU H . 17236 1 433 . 1 1 100 100 LEU HA H 1 4.21 0.02 . 1 . . . . 101 LEU HA . 17236 1 434 . 1 1 100 100 LEU C C 13 175.7 0.3 . 1 . . . . 101 LEU C . 17236 1 435 . 1 1 100 100 LEU CA C 13 53.0 0.3 . 1 . . . . 101 LEU CA . 17236 1 436 . 1 1 100 100 LEU CB C 13 39.9 0.3 . 1 . . . . 101 LEU CB . 17236 1 437 . 1 1 100 100 LEU CD1 C 13 22.7 0.3 . 1 . . . . 101 LEU CD1 . 17236 1 438 . 1 1 100 100 LEU N N 15 117.7 0.3 . 1 . . . . 101 LEU N . 17236 1 439 . 1 1 101 101 GLN H H 1 7.74 0.02 . 1 . . . . 102 GLN H . 17236 1 440 . 1 1 101 101 GLN HA H 1 4.23 0.02 . 1 . . . . 102 GLN HA . 17236 1 441 . 1 1 101 101 GLN HB3 H 1 1.97 0.02 . 1 . . . . 102 GLN HB3 . 17236 1 442 . 1 1 101 101 GLN HG3 H 1 2.22 0.02 . 1 . . . . 102 GLN HG3 . 17236 1 443 . 1 1 101 101 GLN C C 13 175.2 0.3 . 1 . . . . 102 GLN C . 17236 1 444 . 1 1 101 101 GLN CA C 13 53.2 0.3 . 1 . . . . 102 GLN CA . 17236 1 445 . 1 1 101 101 GLN CB C 13 26.1 0.3 . 1 . . . . 102 GLN CB . 17236 1 446 . 1 1 101 101 GLN CG C 13 31.1 0.3 . 1 . . . . 102 GLN CG . 17236 1 447 . 1 1 101 101 GLN N N 15 118.7 0.3 . 1 . . . . 102 GLN N . 17236 1 448 . 1 1 102 102 THR H H 1 7.80 0.02 . 1 . . . . 103 THR H . 17236 1 449 . 1 1 102 102 THR C C 13 173.0 0.3 . 1 . . . . 103 THR C . 17236 1 450 . 1 1 102 102 THR CA C 13 57.7 0.3 . 1 . . . . 103 THR CA . 17236 1 451 . 1 1 102 102 THR CB C 13 67.0 0.3 . 1 . . . . 103 THR CB . 17236 1 452 . 1 1 102 102 THR N N 15 118.1 0.3 . 1 . . . . 103 THR N . 17236 1 453 . 1 1 103 103 PRO HA H 1 4.35 0.02 . 1 . . . . 104 PRO HA . 17236 1 454 . 1 1 103 103 PRO HB2 H 1 2.17 0.02 . 2 . . . . 104 PRO HB2 . 17236 1 455 . 1 1 103 103 PRO HB3 H 1 1.75 0.02 . 2 . . . . 104 PRO HB3 . 17236 1 456 . 1 1 103 103 PRO HD2 H 1 3.76 0.02 . 2 . . . . 104 PRO HD2 . 17236 1 457 . 1 1 103 103 PRO HD3 H 1 3.57 0.02 . 2 . . . . 104 PRO HD3 . 17236 1 458 . 1 1 103 103 PRO CA C 13 60.5 0.3 . 1 . . . . 104 PRO CA . 17236 1 459 . 1 1 103 103 PRO CB C 13 29.2 0.3 . 1 . . . . 104 PRO CB . 17236 1 460 . 1 1 103 103 PRO CD C 13 48.2 0.3 . 1 . . . . 104 PRO CD . 17236 1 461 . 1 1 103 103 PRO CG C 13 24.3 0.3 . 1 . . . . 104 PRO CG . 17236 1 462 . 1 1 104 104 VAL H H 1 8.21 0.02 . 1 . . . . 105 VAL H . 17236 1 463 . 1 1 104 104 VAL HA H 1 4.04 0.02 . 1 . . . . 105 VAL HA . 17236 1 464 . 1 1 104 104 VAL HB H 1 1.95 0.02 . 1 . . . . 105 VAL HB . 17236 1 465 . 1 1 104 104 VAL C C 13 174.2 0.3 . 1 . . . . 105 VAL C . 17236 1 466 . 1 1 104 104 VAL CA C 13 59.7 0.3 . 1 . . . . 105 VAL CA . 17236 1 467 . 1 1 104 104 VAL CB C 13 29.7 0.3 . 1 . . . . 105 VAL CB . 17236 1 468 . 1 1 104 104 VAL CG1 C 13 18.4 0.3 . 1 . . . . 105 VAL CG1 . 17236 1 469 . 1 1 104 104 VAL CG2 C 13 17.6 0.3 . 1 . . . . 105 VAL CG2 . 17236 1 470 . 1 1 104 104 VAL N N 15 120.5 0.3 . 1 . . . . 105 VAL N . 17236 1 471 . 1 1 105 105 THR H H 1 8.10 0.02 . 1 . . . . 106 THR H . 17236 1 472 . 1 1 105 105 THR HA H 1 4.14 0.02 . 1 . . . . 106 THR HA . 17236 1 473 . 1 1 105 105 THR C C 13 173.9 0.3 . 1 . . . . 106 THR C . 17236 1 474 . 1 1 105 105 THR CA C 13 59.2 0.3 . 1 . . . . 106 THR CA . 17236 1 475 . 1 1 105 105 THR CB C 13 67.2 0.3 . 1 . . . . 106 THR CB . 17236 1 476 . 1 1 105 105 THR N N 15 117.4 0.3 . 1 . . . . 106 THR N . 17236 1 477 . 1 1 106 106 ASN H H 1 8.36 0.02 . 1 . . . . 107 ASN H . 17236 1 478 . 1 1 106 106 ASN C C 13 171.4 0.3 . 1 . . . . 107 ASN C . 17236 1 479 . 1 1 106 106 ASN CA C 13 50.4 0.3 . 1 . . . . 107 ASN CA . 17236 1 480 . 1 1 106 106 ASN CB C 13 35.9 0.3 . 1 . . . . 107 ASN CB . 17236 1 481 . 1 1 106 106 ASN N N 15 121.2 0.3 . 1 . . . . 107 ASN N . 17236 1 482 . 1 1 107 107 ARG H H 1 8.27 0.02 . 1 . . . . 108 ARG H . 17236 1 483 . 1 1 107 107 ARG HA H 1 4.17 0.02 . 1 . . . . 108 ARG HA . 17236 1 484 . 1 1 107 107 ARG HB2 H 1 1.77 0.02 . 2 . . . . 108 ARG HB2 . 17236 1 485 . 1 1 107 107 ARG HB3 H 1 1.63 0.02 . 2 . . . . 108 ARG HB3 . 17236 1 486 . 1 1 107 107 ARG HD3 H 1 3.06 0.02 . 1 . . . . 108 ARG HD3 . 17236 1 487 . 1 1 107 107 ARG C C 13 172.2 0.3 . 1 . . . . 108 ARG C . 17236 1 488 . 1 1 107 107 ARG CA C 13 53.6 0.3 . 1 . . . . 108 ARG CA . 17236 1 489 . 1 1 107 107 ARG CB C 13 27.7 0.3 . 1 . . . . 108 ARG CB . 17236 1 490 . 1 1 107 107 ARG CD C 13 40.4 0.3 . 1 . . . . 108 ARG CD . 17236 1 491 . 1 1 107 107 ARG CG C 13 23.6 0.3 . 1 . . . . 108 ARG CG . 17236 1 492 . 1 1 107 107 ARG N N 15 121.5 0.3 . 1 . . . . 108 ARG N . 17236 1 493 . 1 1 108 108 GLY H H 1 8.31 0.02 . 1 . . . . 109 GLY H . 17236 1 494 . 1 1 108 108 GLY CA C 13 42.4 0.3 . 1 . . . . 109 GLY CA . 17236 1 495 . 1 1 108 108 GLY N N 15 109.6 0.3 . 1 . . . . 109 GLY N . 17236 1 496 . 1 1 109 109 ILE H H 1 7.78 0.02 . 1 . . . . 110 ILE H . 17236 1 497 . 1 1 109 109 ILE HA H 1 4.37 0.02 . 1 . . . . 110 ILE HA . 17236 1 498 . 1 1 109 109 ILE HB H 1 1.75 0.02 . 1 . . . . 110 ILE HB . 17236 1 499 . 1 1 109 109 ILE HG12 H 1 0.98 0.02 . 2 . . . . 110 ILE HG12 . 17236 1 500 . 1 1 109 109 ILE HG13 H 1 1.36 0.02 . 2 . . . . 110 ILE HG13 . 17236 1 501 . 1 1 109 109 ILE C C 13 170.7 0.3 . 1 . . . . 110 ILE C . 17236 1 502 . 1 1 109 109 ILE CA C 13 55.9 0.3 . 1 . . . . 110 ILE CA . 17236 1 503 . 1 1 109 109 ILE CB C 13 35.9 0.3 . 1 . . . . 110 ILE CB . 17236 1 504 . 1 1 109 109 ILE CD1 C 13 9.7 0.3 . 1 . . . . 110 ILE CD1 . 17236 1 505 . 1 1 109 109 ILE CG1 C 13 23.7 0.3 . 1 . . . . 110 ILE CG1 . 17236 1 506 . 1 1 109 109 ILE CG2 C 13 14.1 0.3 . 1 . . . . 110 ILE CG2 . 17236 1 507 . 1 1 109 109 ILE N N 15 121.6 0.3 . 1 . . . . 110 ILE N . 17236 1 stop_ save_