data_25080 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25080 _Entry.Title ; The backbone chemical shift assignments of [FeZn]-IMP-1 metallo-beta-lactamase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-08 _Entry.Accession_date 2014-07-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'The chemical shift assignments of [FeZn]-IMP-1 metallo-beta-lactamase.' _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 Thomas Carruthers T. J. . 25080 2 Gottfried Otting G. . . 25080 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25080 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Research School of Chemistry, Australian National University' 'RSC, ANU' 25080 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25080 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 25080 '1H chemical shifts' 156 25080 '15N chemical shifts' 156 25080 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 . . 2015-01-27 2014-07-08 update author 'update entry citation' 25080 1 . . 2014-07-16 2014-07-08 original author 'original release' 25080 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25063 'The chemical shift assignments of [ZnZn]-IMP-1 metallo-beta-lactamase.' 25080 PDB 4UAM '1.8 Angstrom crystal structure of IMP-1 metallo-beta-lactamase with a mixed iron-zinc center in the active site' 25080 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25080 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25320022 _Citation.Full_citation . _Citation.Title 'Iron(III) Located in the Dinuclear Metallo-beta-Lactamase IMP-1 by Pseudocontact Shifts.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed.' _Citation.Journal_name_full 'Angewandte Chemie International Edition' _Citation.Journal_volume 53 _Citation.Journal_issue 51 _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 14269 _Citation.Page_last 14272 _Citation.Year 2014 _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 Thomas Carruthers T. J. . 25080 1 2 Paul Carr P. D. . 25080 1 3 Choy-Theng Loh C. . . 25080 1 4 Colin Jackson C. J . 25080 1 5 Gottfried Otting G. . . 25080 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25080 _Assembly.ID 1 _Assembly.Name [FeZn]IMP-1 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 25741 _Assembly.Enzyme_commission_number 3.5.2.6 _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 IMP-1 1 $IMP-1 A . yes native no no . Peptide 'IMP-1 peptide without the N-terminal signal peptide but with an N-terminal expression tag (MASMTG)' 25080 1 2 'FE (III) ION' 2 $entity_FE A . no na no no . 'Metal Co-Factor' 'Iron ion bound by His77, His79, and His139' 25080 1 3 'ZINC ION' 3 $entity_ZN A . no na no no . 'Metal Co-Factor' 'Zinc ion bound by Asp81, Cys158, and His197' 25080 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 IMP-1 1 HIS 82 82 ND1 . 2 'FE (III) ION' 2 FE 1 1 FE . IMP-1 77 HIS ND1 . 'FE (III) ION' 1 FE FE 25080 1 2 coordination single . 1 IMP-1 1 HIS 84 84 NE2 . 2 'FE (III) ION' 2 FE 1 1 FE . IMP-1 79 HIS NE2 . 'FE (III) ION' 1 FE FE 25080 1 3 coordination single . 1 IMP-1 1 HIS 144 144 NE2 . 2 'FE (III) ION' 2 FE 1 1 FE . IMP-1 139 HIS NE2 . 'FE (III) ION' 1 FE FE 25080 1 4 coordination single . 1 IMP-1 1 ASP 86 86 OD2 . 3 'ZINC ION' 3 ZN 1 1 ZN . IMP-1 81 ASP OD2 . 'ZINC ION' 1 ZN ZN 25080 1 5 coordination single . 1 IMP-1 1 CYS 163 163 SG . 3 'ZINC ION' 3 ZN 1 1 ZN . IMP-1 158 CYS SG . 'ZINC ION' 1 ZN ZN 25080 1 6 coordination single . 1 IMP-1 1 HIS 202 202 NE2 . 3 'ZINC ION' 3 ZN 1 1 ZN . IMP-1 197 HIS NE2 . 'ZINC ION' 1 ZN ZN 25080 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1JJE . . 'X-ray crystallography' 1.8 . . 25080 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Catalytic break-down of beta-lactam antibiotics' 25080 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IMP-1 _Entity.Sf_category entity _Entity.Sf_framecode IMP-1 _Entity.Entry_ID 25080 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IMP-1 _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 ; MASMTGESLPDLKIEKLDEG VYVHTSFEEVNGWGVVPKHG LVVLVNAEAYLIDTPFTAKD TEKLVTWFVERGYKIKGSIS SHFHSDSTGGIEWLNSRSIP TYASELTNELLKKDGKVQAT NSFSGVNYWLVKNKIEVFYP GPGHTPDNVVVWLPERKILF GGCFIKPYGLGNLGDANIEA WPKSAKLLKSKYGKAKLVVP SHSEVGDASLLKLTLEQAVK GLNESKKPSKPSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq -4,M _Entity.Polymer_author_seq_details 'Residues -4 to 1 (MASMTG) represent a non-native T7 expression tag used for improved protein production yields in cell-free protein synthesis' _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 233 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment metallo-beta-lactamase _Entity.Mutation . _Entity.EC_number 3.5.2.6 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25628.3184 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Sample included an N-terminal expression tag (MASMTG) without the transport peptide' _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 yes PDB 1JJE . 1JJE . . . . . . . . . . . . . . 25080 1 2 no BMRB 25063 . IMP-1 . . . . . 100.00 233 100.00 100.00 7.67e-166 . . . . 25080 1 3 no PDB 1DD6 . "Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa In Complex With A Mercaptocarboxylate Inhibitor" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 4 no PDB 1DDK . "Crystal Structure Of Imp-1 Metallo Beta-lactamase From Pseudomonas Aeruginosa" . . . . . 94.42 220 100.00 100.00 1.47e-155 . . . . 25080 1 5 no PDB 1JJE . "Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa In Complex With A Biaryl Succinic Acid Inhibitor (11)" . . . . . 95.28 222 99.55 99.55 2.40e-156 . . . . 25080 1 6 no PDB 1JJT . "Imp-1 Metallo Beta-lactamase From Pseudomonas Aeruginosa In Complex With A Biaryl Succinic Acid Inhibitor (1)" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 7 no PDB 1VGN . "Structure-Based Design Of The Irreversible Inhibitors To Metallo--Lactamase (Imp-1)" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 8 no PDB 1WUO . "Crystal Structure Of Metallo-beta-lactamase Imp-1 Mutant (d81a)" . . . . . 97.85 228 98.68 98.68 3.55e-158 . . . . 25080 1 9 no PDB 1WUP . "Crystal Structure Of Metallo-Beta-Lactamase Imp-1 Mutant (D81e)" . . . . . 97.85 228 99.12 99.56 2.85e-160 . . . . 25080 1 10 no PDB 2DOO . "The Structure Of Imp-1 Complexed With The Detecting Reagent (Dansylc4sh) By A Fluorescent Probe" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 11 no PDB 3WXC . "Crystal Structure Of Imp-1 Metallo-beta-lactamase Complexed With A 3- Aminophtalic Acid Inhibitor" . . . . . 95.28 222 99.55 99.55 2.40e-156 . . . . 25080 1 12 no PDB 4C1F . "Crystal Structure Of The Metallo-beta-lactamase Imp-1 With L-captopril" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 13 no PDB 4C1G . "Crystal Structure Of The Metallo-beta-lactamase Imp-1 With D-captopril" . . . . . 97.85 228 99.56 99.56 5.59e-161 . . . . 25080 1 14 no PDB 4F6H . "Mutagenesis Of Zinc Ligand Residue Cys221 Reveals Plasticity In The Imp-1 Metallo-b-lactamase Active Site" . . . . . 97.85 236 99.12 99.12 1.21e-158 . . . . 25080 1 15 no PDB 4F6Z . "Mutagenesis Of Zinc Ligand Residue Cys221 Reveals Plasticity In The Imp-1 Metallo-b-lactamase Active Site" . . . . . 97.85 236 99.12 99.12 1.21e-158 . . . . 25080 1 16 no PDB 4UAM . "1.8 Angstrom Crystal Structure Of Imp-1 Metallo-beta-lactamase With A Mixed Iron-zinc Center In The Active Site" . . . . . 94.85 221 99.55 99.55 1.38e-153 . . . . 25080 1 17 no DBJ BAA06111 . "metallo beta-lactamase [Klebsiella pneumoniae]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 18 no DBJ BAA08930 . "metallo-beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 19 no DBJ BAA23768 . "extended-spectrum B-lactamase [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 20 no DBJ BAA77393 . "bate-Lactamase [Shigella flexneri]" . . . . . 99.14 246 97.40 97.84 1.32e-159 . . . . 25080 1 21 no DBJ BAB15941 . "metallo-beta lactamase [Serratia marcescens]" . . . . . 99.14 246 97.84 98.27 9.99e-161 . . . . 25080 1 22 no EMBL CAA11471 . "bla-imp [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 23 no EMBL CAA67040 . "beta-lactamase [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 24 no EMBL CAG26809 . "metallo-beta-lactamase IMP-1 [Acinetobacter baumannii]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 25 no EMBL CAK55556 . "metallo-beta-lactamase IMP-1 [Pseudomonas putida]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 26 no EMBL CAK55562 . "metallo-beta-lactamase IMP-1 [Acinetobacter baumannii]" . . . . . 99.14 246 97.40 98.27 1.41e-159 . . . . 25080 1 27 no GB AAB30289 . "metallo beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 28 no GB AAL10407 . "IMP-1 metallo-beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 29 no GB AAL17637 . "beta-lactamase IMP-1 [Acinetobacter sp. A1411]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 30 no GB AAN87168 . "metallo-beta-lactamase IMP-1 [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 31 no GB AAP04478 . "metallo-beta-lactamase IMP-1 [Pseudomonas putida]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 32 no REF WP_003159548 . "MULTISPECIES: carbapenem-hydrolyzing metallo-beta-lactamase IMP-1 [Proteobacteria]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 33 no REF WP_032490175 . "carbapenem-hydrolyzing metallo-beta-lactamase IMP-10 [Pseudomonas aeruginosa]" . . . . . 99.14 246 97.84 98.27 9.88e-161 . . . . 25080 1 34 no REF WP_032492096 . "MULTISPECIES: carbapenem-hydrolyzing metallo-beta-lactamase IMP-6 [Gammaproteobacteria]" . . . . . 99.14 246 97.84 98.27 9.99e-161 . . . . 25080 1 35 no REF WP_032492622 . "carbapenem-hydrolyzing metallo-beta-lactamase IMP-34 [Klebsiella oxytoca]" . . . . . 99.14 246 97.84 98.27 2.59e-160 . . . . 25080 1 36 no REF WP_057694208 . "subclass B1 metallo-beta-lactamase, partial [Acinetobacter baumannii]" . . . . . 85.84 200 100.00 100.00 6.89e-140 . . . . 25080 1 37 no SP P52699 . "RecName: Full=Beta-lactamase IMP-1; AltName: Full=BLAIMP; AltName: Full=Beta-lactamase type II; AltName: Full=Penicillinase; Fl" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25080 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'beta-lactam hydrolysis' 25080 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3.5.2.6 EC 25080 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 -4 MET . 25080 1 2 -3 ALA . 25080 1 3 -2 SER . 25080 1 4 -1 MET . 25080 1 5 0 THR . 25080 1 6 1 GLY . 25080 1 7 2 GLU . 25080 1 8 3 SER . 25080 1 9 4 LEU . 25080 1 10 5 PRO . 25080 1 11 6 ASP . 25080 1 12 7 LEU . 25080 1 13 8 LYS . 25080 1 14 9 ILE . 25080 1 15 10 GLU . 25080 1 16 11 LYS . 25080 1 17 12 LEU . 25080 1 18 13 ASP . 25080 1 19 14 GLU . 25080 1 20 15 GLY . 25080 1 21 16 VAL . 25080 1 22 17 TYR . 25080 1 23 18 VAL . 25080 1 24 19 HIS . 25080 1 25 20 THR . 25080 1 26 21 SER . 25080 1 27 22 PHE . 25080 1 28 23 GLU . 25080 1 29 24 GLU . 25080 1 30 25 VAL . 25080 1 31 26 ASN . 25080 1 32 27 GLY . 25080 1 33 28 TRP . 25080 1 34 29 GLY . 25080 1 35 30 VAL . 25080 1 36 31 VAL . 25080 1 37 32 PRO . 25080 1 38 33 LYS . 25080 1 39 34 HIS . 25080 1 40 35 GLY . 25080 1 41 36 LEU . 25080 1 42 37 VAL . 25080 1 43 38 VAL . 25080 1 44 39 LEU . 25080 1 45 40 VAL . 25080 1 46 41 ASN . 25080 1 47 42 ALA . 25080 1 48 43 GLU . 25080 1 49 44 ALA . 25080 1 50 45 TYR . 25080 1 51 46 LEU . 25080 1 52 47 ILE . 25080 1 53 48 ASP . 25080 1 54 49 THR . 25080 1 55 50 PRO . 25080 1 56 51 PHE . 25080 1 57 52 THR . 25080 1 58 53 ALA . 25080 1 59 54 LYS . 25080 1 60 55 ASP . 25080 1 61 56 THR . 25080 1 62 57 GLU . 25080 1 63 58 LYS . 25080 1 64 59 LEU . 25080 1 65 60 VAL . 25080 1 66 61 THR . 25080 1 67 62 TRP . 25080 1 68 63 PHE . 25080 1 69 64 VAL . 25080 1 70 65 GLU . 25080 1 71 66 ARG . 25080 1 72 67 GLY . 25080 1 73 68 TYR . 25080 1 74 69 LYS . 25080 1 75 70 ILE . 25080 1 76 71 LYS . 25080 1 77 72 GLY . 25080 1 78 73 SER . 25080 1 79 74 ILE . 25080 1 80 75 SER . 25080 1 81 76 SER . 25080 1 82 77 HIS . 25080 1 83 78 PHE . 25080 1 84 79 HIS . 25080 1 85 80 SER . 25080 1 86 81 ASP . 25080 1 87 82 SER . 25080 1 88 83 THR . 25080 1 89 84 GLY . 25080 1 90 85 GLY . 25080 1 91 86 ILE . 25080 1 92 87 GLU . 25080 1 93 88 TRP . 25080 1 94 89 LEU . 25080 1 95 90 ASN . 25080 1 96 91 SER . 25080 1 97 92 ARG . 25080 1 98 93 SER . 25080 1 99 94 ILE . 25080 1 100 95 PRO . 25080 1 101 96 THR . 25080 1 102 97 TYR . 25080 1 103 98 ALA . 25080 1 104 99 SER . 25080 1 105 100 GLU . 25080 1 106 101 LEU . 25080 1 107 102 THR . 25080 1 108 103 ASN . 25080 1 109 104 GLU . 25080 1 110 105 LEU . 25080 1 111 106 LEU . 25080 1 112 107 LYS . 25080 1 113 108 LYS . 25080 1 114 109 ASP . 25080 1 115 110 GLY . 25080 1 116 111 LYS . 25080 1 117 112 VAL . 25080 1 118 113 GLN . 25080 1 119 114 ALA . 25080 1 120 115 THR . 25080 1 121 116 ASN . 25080 1 122 117 SER . 25080 1 123 118 PHE . 25080 1 124 119 SER . 25080 1 125 120 GLY . 25080 1 126 121 VAL . 25080 1 127 122 ASN . 25080 1 128 123 TYR . 25080 1 129 124 TRP . 25080 1 130 125 LEU . 25080 1 131 126 VAL . 25080 1 132 127 LYS . 25080 1 133 128 ASN . 25080 1 134 129 LYS . 25080 1 135 130 ILE . 25080 1 136 131 GLU . 25080 1 137 132 VAL . 25080 1 138 133 PHE . 25080 1 139 134 TYR . 25080 1 140 135 PRO . 25080 1 141 136 GLY . 25080 1 142 137 PRO . 25080 1 143 138 GLY . 25080 1 144 139 HIS . 25080 1 145 140 THR . 25080 1 146 141 PRO . 25080 1 147 142 ASP . 25080 1 148 143 ASN . 25080 1 149 144 VAL . 25080 1 150 145 VAL . 25080 1 151 146 VAL . 25080 1 152 147 TRP . 25080 1 153 148 LEU . 25080 1 154 149 PRO . 25080 1 155 150 GLU . 25080 1 156 151 ARG . 25080 1 157 152 LYS . 25080 1 158 153 ILE . 25080 1 159 154 LEU . 25080 1 160 155 PHE . 25080 1 161 156 GLY . 25080 1 162 157 GLY . 25080 1 163 158 CYS . 25080 1 164 159 PHE . 25080 1 165 160 ILE . 25080 1 166 161 LYS . 25080 1 167 162 PRO . 25080 1 168 163 TYR . 25080 1 169 164 GLY . 25080 1 170 165 LEU . 25080 1 171 166 GLY . 25080 1 172 167 ASN . 25080 1 173 168 LEU . 25080 1 174 169 GLY . 25080 1 175 170 ASP . 25080 1 176 171 ALA . 25080 1 177 172 ASN . 25080 1 178 173 ILE . 25080 1 179 174 GLU . 25080 1 180 175 ALA . 25080 1 181 176 TRP . 25080 1 182 177 PRO . 25080 1 183 178 LYS . 25080 1 184 179 SER . 25080 1 185 180 ALA . 25080 1 186 181 LYS . 25080 1 187 182 LEU . 25080 1 188 183 LEU . 25080 1 189 184 LYS . 25080 1 190 185 SER . 25080 1 191 186 LYS . 25080 1 192 187 TYR . 25080 1 193 188 GLY . 25080 1 194 189 LYS . 25080 1 195 190 ALA . 25080 1 196 191 LYS . 25080 1 197 192 LEU . 25080 1 198 193 VAL . 25080 1 199 194 VAL . 25080 1 200 195 PRO . 25080 1 201 196 SER . 25080 1 202 197 HIS . 25080 1 203 198 SER . 25080 1 204 199 GLU . 25080 1 205 200 VAL . 25080 1 206 201 GLY . 25080 1 207 202 ASP . 25080 1 208 203 ALA . 25080 1 209 204 SER . 25080 1 210 205 LEU . 25080 1 211 206 LEU . 25080 1 212 207 LYS . 25080 1 213 208 LEU . 25080 1 214 209 THR . 25080 1 215 210 LEU . 25080 1 216 211 GLU . 25080 1 217 212 GLN . 25080 1 218 213 ALA . 25080 1 219 214 VAL . 25080 1 220 215 LYS . 25080 1 221 216 GLY . 25080 1 222 217 LEU . 25080 1 223 218 ASN . 25080 1 224 219 GLU . 25080 1 225 220 SER . 25080 1 226 221 LYS . 25080 1 227 222 LYS . 25080 1 228 223 PRO . 25080 1 229 224 SER . 25080 1 230 225 LYS . 25080 1 231 226 PRO . 25080 1 232 227 SER . 25080 1 233 228 ASN . 25080 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 . MET 1 1 25080 1 . ALA 2 2 25080 1 . SER 3 3 25080 1 . MET 4 4 25080 1 . THR 5 5 25080 1 . GLY 6 6 25080 1 . GLU 7 7 25080 1 . SER 8 8 25080 1 . LEU 9 9 25080 1 . PRO 10 10 25080 1 . ASP 11 11 25080 1 . LEU 12 12 25080 1 . LYS 13 13 25080 1 . ILE 14 14 25080 1 . GLU 15 15 25080 1 . LYS 16 16 25080 1 . LEU 17 17 25080 1 . ASP 18 18 25080 1 . GLU 19 19 25080 1 . GLY 20 20 25080 1 . VAL 21 21 25080 1 . TYR 22 22 25080 1 . VAL 23 23 25080 1 . HIS 24 24 25080 1 . THR 25 25 25080 1 . SER 26 26 25080 1 . PHE 27 27 25080 1 . GLU 28 28 25080 1 . GLU 29 29 25080 1 . VAL 30 30 25080 1 . ASN 31 31 25080 1 . GLY 32 32 25080 1 . TRP 33 33 25080 1 . GLY 34 34 25080 1 . VAL 35 35 25080 1 . VAL 36 36 25080 1 . PRO 37 37 25080 1 . LYS 38 38 25080 1 . HIS 39 39 25080 1 . GLY 40 40 25080 1 . LEU 41 41 25080 1 . VAL 42 42 25080 1 . VAL 43 43 25080 1 . LEU 44 44 25080 1 . VAL 45 45 25080 1 . ASN 46 46 25080 1 . ALA 47 47 25080 1 . GLU 48 48 25080 1 . ALA 49 49 25080 1 . TYR 50 50 25080 1 . LEU 51 51 25080 1 . ILE 52 52 25080 1 . ASP 53 53 25080 1 . THR 54 54 25080 1 . PRO 55 55 25080 1 . PHE 56 56 25080 1 . THR 57 57 25080 1 . ALA 58 58 25080 1 . LYS 59 59 25080 1 . ASP 60 60 25080 1 . THR 61 61 25080 1 . GLU 62 62 25080 1 . LYS 63 63 25080 1 . LEU 64 64 25080 1 . VAL 65 65 25080 1 . THR 66 66 25080 1 . TRP 67 67 25080 1 . PHE 68 68 25080 1 . VAL 69 69 25080 1 . GLU 70 70 25080 1 . ARG 71 71 25080 1 . GLY 72 72 25080 1 . TYR 73 73 25080 1 . LYS 74 74 25080 1 . ILE 75 75 25080 1 . LYS 76 76 25080 1 . GLY 77 77 25080 1 . SER 78 78 25080 1 . ILE 79 79 25080 1 . SER 80 80 25080 1 . SER 81 81 25080 1 . HIS 82 82 25080 1 . PHE 83 83 25080 1 . HIS 84 84 25080 1 . SER 85 85 25080 1 . ASP 86 86 25080 1 . SER 87 87 25080 1 . THR 88 88 25080 1 . GLY 89 89 25080 1 . GLY 90 90 25080 1 . ILE 91 91 25080 1 . GLU 92 92 25080 1 . TRP 93 93 25080 1 . LEU 94 94 25080 1 . ASN 95 95 25080 1 . SER 96 96 25080 1 . ARG 97 97 25080 1 . SER 98 98 25080 1 . ILE 99 99 25080 1 . PRO 100 100 25080 1 . THR 101 101 25080 1 . TYR 102 102 25080 1 . ALA 103 103 25080 1 . SER 104 104 25080 1 . GLU 105 105 25080 1 . LEU 106 106 25080 1 . THR 107 107 25080 1 . ASN 108 108 25080 1 . GLU 109 109 25080 1 . LEU 110 110 25080 1 . LEU 111 111 25080 1 . LYS 112 112 25080 1 . LYS 113 113 25080 1 . ASP 114 114 25080 1 . GLY 115 115 25080 1 . LYS 116 116 25080 1 . VAL 117 117 25080 1 . GLN 118 118 25080 1 . ALA 119 119 25080 1 . THR 120 120 25080 1 . ASN 121 121 25080 1 . SER 122 122 25080 1 . PHE 123 123 25080 1 . SER 124 124 25080 1 . GLY 125 125 25080 1 . VAL 126 126 25080 1 . ASN 127 127 25080 1 . TYR 128 128 25080 1 . TRP 129 129 25080 1 . LEU 130 130 25080 1 . VAL 131 131 25080 1 . LYS 132 132 25080 1 . ASN 133 133 25080 1 . LYS 134 134 25080 1 . ILE 135 135 25080 1 . GLU 136 136 25080 1 . VAL 137 137 25080 1 . PHE 138 138 25080 1 . TYR 139 139 25080 1 . PRO 140 140 25080 1 . GLY 141 141 25080 1 . PRO 142 142 25080 1 . GLY 143 143 25080 1 . HIS 144 144 25080 1 . THR 145 145 25080 1 . PRO 146 146 25080 1 . ASP 147 147 25080 1 . ASN 148 148 25080 1 . VAL 149 149 25080 1 . VAL 150 150 25080 1 . VAL 151 151 25080 1 . TRP 152 152 25080 1 . LEU 153 153 25080 1 . PRO 154 154 25080 1 . GLU 155 155 25080 1 . ARG 156 156 25080 1 . LYS 157 157 25080 1 . ILE 158 158 25080 1 . LEU 159 159 25080 1 . PHE 160 160 25080 1 . GLY 161 161 25080 1 . GLY 162 162 25080 1 . CYS 163 163 25080 1 . PHE 164 164 25080 1 . ILE 165 165 25080 1 . LYS 166 166 25080 1 . PRO 167 167 25080 1 . TYR 168 168 25080 1 . GLY 169 169 25080 1 . LEU 170 170 25080 1 . GLY 171 171 25080 1 . ASN 172 172 25080 1 . LEU 173 173 25080 1 . GLY 174 174 25080 1 . ASP 175 175 25080 1 . ALA 176 176 25080 1 . ASN 177 177 25080 1 . ILE 178 178 25080 1 . GLU 179 179 25080 1 . ALA 180 180 25080 1 . TRP 181 181 25080 1 . PRO 182 182 25080 1 . LYS 183 183 25080 1 . SER 184 184 25080 1 . ALA 185 185 25080 1 . LYS 186 186 25080 1 . LEU 187 187 25080 1 . LEU 188 188 25080 1 . LYS 189 189 25080 1 . SER 190 190 25080 1 . LYS 191 191 25080 1 . TYR 192 192 25080 1 . GLY 193 193 25080 1 . LYS 194 194 25080 1 . ALA 195 195 25080 1 . LYS 196 196 25080 1 . LEU 197 197 25080 1 . VAL 198 198 25080 1 . VAL 199 199 25080 1 . PRO 200 200 25080 1 . SER 201 201 25080 1 . HIS 202 202 25080 1 . SER 203 203 25080 1 . GLU 204 204 25080 1 . VAL 205 205 25080 1 . GLY 206 206 25080 1 . ASP 207 207 25080 1 . ALA 208 208 25080 1 . SER 209 209 25080 1 . LEU 210 210 25080 1 . LEU 211 211 25080 1 . LYS 212 212 25080 1 . LEU 213 213 25080 1 . THR 214 214 25080 1 . LEU 215 215 25080 1 . GLU 216 216 25080 1 . GLN 217 217 25080 1 . ALA 218 218 25080 1 . VAL 219 219 25080 1 . LYS 220 220 25080 1 . GLY 221 221 25080 1 . LEU 222 222 25080 1 . ASN 223 223 25080 1 . GLU 224 224 25080 1 . SER 225 225 25080 1 . LYS 226 226 25080 1 . LYS 227 227 25080 1 . PRO 228 228 25080 1 . SER 229 229 25080 1 . LYS 230 230 25080 1 . PRO 231 231 25080 1 . SER 232 232 25080 1 . ASN 233 233 25080 1 stop_ save_ save_entity_FE _Entity.Sf_category entity _Entity.Sf_framecode entity_FE _Entity.Entry_ID 25080 _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 2 _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 25080 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 25080 2 FE 'Three letter code' 25080 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 25080 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25080 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name 'ZINC 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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 25080 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 25080 3 ZN 'Three letter code' 25080 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 ZN $chem_comp_ZN 25080 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 25080 _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 $IMP-1 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . blaIMP-1 . . . . 25080 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 25080 _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 $IMP-1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pETMCSIII . . . . . . 25080 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 25080 _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 25080 FE [Fe+3] SMILES CACTVS 3.341 25080 FE [Fe+3] SMILES 'OpenEye OEToolkits' 1.5.0 25080 FE [Fe+3] SMILES_CANONICAL CACTVS 3.341 25080 FE [Fe+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25080 FE InChI=1S/Fe/q+3 InChI InChI 1.03 25080 FE VTLYFUHAOXGGBS-UHFFFAOYSA-N InChIKey InChI 1.03 25080 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 25080 FE 'iron(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25080 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 . 25080 FE stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 25080 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _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/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 InChI=1S/Zn/q+2 InChI InChI 1.03 25080 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25080 ZN [Zn++] SMILES CACTVS 3.341 25080 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25080 ZN [Zn+2] SMILES ACDLabs 10.04 25080 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25080 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25080 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 25080 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25080 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25080 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_FeZN-IMP-1_in_vivo _Sample.Sf_category sample _Sample.Sf_framecode FeZN-IMP-1_in_vivo _Sample.Entry_ID 25080 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Recombinant uniformly 13C/15N-labelled protein expressed in vivo' _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 [ZnZn]IMP-1 '[U-13C; U-15N]' 1 . 1 $IMP-1 . . 0.4 . . mM . . . . 25080 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25080 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25080 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25080 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25080 1 stop_ save_ ####################### # Sample conditions # ####################### save_IMP1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode IMP1 _Sample_condition_list.Entry_ID 25080 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM MES (pH 6.5), 100 mM NaCl, in a standard 5 mm tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.120 . M 25080 1 pH 6.500 . pH 25080 1 pressure 1.000 . atm 25080 1 temperature 310.000 . K 25080 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25080 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.3 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25080 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum display' 25080 1 'Spectrum analysis' 25080 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 25080 _Software.ID 2 _Software.Name Topspin _Software.Version 2.1 _Software.Details 'Bruker Topspin NMR acquistion and analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Bruker Pty. Ltd., Billerica, Massachusetts, USA' http://www.bruker.com 25080 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Acquisition' 25080 2 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 25080 _Software.ID 3 _Software.Name nmrDraw _Software.Version any _Software.Details 'NMRPipe Spectral Processing and Analysis System' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio/NIH' . http://spin.niddk.nih.gov/NMRPipe/ 25080 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum display' 25080 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 25080 _Software.ID 4 _Software.Name nmrPipe _Software.Version any _Software.Details 'NMRPipe Spectral Processing and Analysis System' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio/NIH' . http://spin.niddk.nih.gov/NMRPipe/ 25080 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 25080 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25080 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker Avance II' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25080 _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 . 800 'Bruker Avance II' . . 25080 1 stop_ save_ save_TCI_CryoProbe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_CryoProbe _NMR_spectrometer_probe.Entry_ID 25080 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'Proton optimised triple resonance NMR cryoprobe' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'Bruker TCI Cryoprobe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 5.0 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 25080 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 25080 _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 '3D HNCA' no . . . . . . . . . . 1 $FeZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25080 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $FeZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25080 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 25080 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO H . . . . ppm 4.615 internal indirect 1 . . . . . . . . . 25080 1 C 13 HDO H . . . . ppm 4.615 internal indirect 0.25144953 . . . . . . . . . 25080 1 N 15 HDO H . . . . ppm 4.615 internal indirect 0.101329118 . . . . . . . . . 25080 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25080 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $IMP1 _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 '3D HNCA' 1 $FeZN-IMP-1_in_vivo isotropic 25080 1 2 '2D 1H-15N HSQC' 1 $FeZN-IMP-1_in_vivo isotropic 25080 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 1 $CcpNmr_Analysis . . 25080 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 4 4 MET CA C 13 56.022 0.5 . 1 . 1839 . . -1 MET CA . 25080 1 2 . 1 1 5 5 THR H H 1 8.088 0.01 . 1 . 1333 . . 0 THR H . 25080 1 3 . 1 1 5 5 THR CA C 13 62.104 0.5 . 1 . 1840 . . 0 THR CA . 25080 1 4 . 1 1 5 5 THR N N 15 113.680 0.1 . 1 . 1334 . . 0 THR N . 25080 1 5 . 1 1 6 6 GLY H H 1 8.262 0.01 . 1 . 1501 . . 1 GLY H . 25080 1 6 . 1 1 6 6 GLY CA C 13 45.507 0.5 . 1 . 1841 . . 1 GLY CA . 25080 1 7 . 1 1 6 6 GLY N N 15 111.031 0.1 . 1 . 1502 . . 1 GLY N . 25080 1 8 . 1 1 7 7 GLU H H 1 8.114 0.01 . 1 . 1464 . . 2 GLU H . 25080 1 9 . 1 1 7 7 GLU CA C 13 56.598 0.5 . 1 . 1842 . . 2 GLU CA . 25080 1 10 . 1 1 7 7 GLU N N 15 120.495 0.1 . 1 . 1708 . . 2 GLU N . 25080 1 11 . 1 1 8 8 SER H H 1 8.189 0.01 . 1 . 1363 . . 3 SER H . 25080 1 12 . 1 1 8 8 SER CA C 13 58.222 0.5 . 1 . 1843 . . 3 SER CA . 25080 1 13 . 1 1 8 8 SER N N 15 116.579 0.1 . 1 . 1364 . . 3 SER N . 25080 1 14 . 1 1 9 9 LEU H H 1 8.055 0.01 . 1 . 1355 . . 4 LEU H . 25080 1 15 . 1 1 9 9 LEU CA C 13 53.061 0.5 . 1 . 1844 . . 4 LEU CA . 25080 1 16 . 1 1 9 9 LEU N N 15 125.135 0.1 . 1 . 1356 . . 4 LEU N . 25080 1 17 . 1 1 10 10 PRO CA C 13 62.556 0.5 . 1 . 1902 . . 5 PRO CA . 25080 1 18 . 1 1 11 11 ASP H H 1 7.722 0.01 . 1 . 1569 . . 6 ASP H . 25080 1 19 . 1 1 11 11 ASP CA C 13 53.673 0.5 . 1 . 1861 . . 6 ASP CA . 25080 1 20 . 1 1 11 11 ASP N N 15 119.569 0.1 . 1 . 1570 . . 6 ASP N . 25080 1 21 . 1 1 12 12 LEU H H 1 7.996 0.01 . 1 . 1235 . . 7 LEU H . 25080 1 22 . 1 1 12 12 LEU CA C 13 56.194 0.5 . 1 . 1860 . . 7 LEU CA . 25080 1 23 . 1 1 12 12 LEU N N 15 120.182 0.1 . 1 . 1236 . . 7 LEU N . 25080 1 24 . 1 1 13 13 LYS H H 1 9.091 0.01 . 1 . 1397 . . 8 LYS H . 25080 1 25 . 1 1 13 13 LYS CA C 13 54.878 0.5 . 1 . 1862 . . 8 LYS CA . 25080 1 26 . 1 1 13 13 LYS N N 15 128.067 0.1 . 1 . 1398 . . 8 LYS N . 25080 1 27 . 1 1 14 14 ILE H H 1 8.180 0.01 . 1 . 1523 . . 9 ILE H . 25080 1 28 . 1 1 14 14 ILE CA C 13 61.169 0.5 . 1 . 1863 . . 9 ILE CA . 25080 1 29 . 1 1 14 14 ILE N N 15 123.674 0.1 . 1 . 1524 . . 9 ILE N . 25080 1 30 . 1 1 15 15 GLU H H 1 8.762 0.01 . 1 . 1439 . . 10 GLU H . 25080 1 31 . 1 1 15 15 GLU CA C 13 54.523 0.5 . 1 . 1864 . . 10 GLU CA . 25080 1 32 . 1 1 15 15 GLU N N 15 124.927 0.1 . 1 . 1440 . . 10 GLU N . 25080 1 33 . 1 1 16 16 LYS H H 1 9.043 0.01 . 1 . 1493 . . 11 LYS H . 25080 1 34 . 1 1 16 16 LYS CA C 13 58.374 0.5 . 1 . 1865 . . 11 LYS CA . 25080 1 35 . 1 1 16 16 LYS N N 15 126.761 0.1 . 1 . 1494 . . 11 LYS N . 25080 1 36 . 1 1 17 17 LEU H H 1 8.935 0.01 . 1 . 1479 . . 12 LEU H . 25080 1 37 . 1 1 17 17 LEU CA C 13 55.239 0.5 . 1 . 1867 . . 12 LEU CA . 25080 1 38 . 1 1 17 17 LEU N N 15 129.963 0.1 . 1 . 1480 . . 12 LEU N . 25080 1 39 . 1 1 18 18 ASP H H 1 8.266 0.01 . 1 . 1545 . . 13 ASP H . 25080 1 40 . 1 1 18 18 ASP CA C 13 51.405 0.5 . 1 . 1866 . . 13 ASP CA . 25080 1 41 . 1 1 18 18 ASP N N 15 116.385 0.1 . 1 . 1546 . . 13 ASP N . 25080 1 42 . 1 1 19 19 GLU H H 1 9.195 0.01 . 1 . 1252 . . 14 GLU H . 25080 1 43 . 1 1 19 19 GLU CA C 13 58.241 0.5 . 1 . 1868 . . 14 GLU CA . 25080 1 44 . 1 1 19 19 GLU N N 15 122.226 0.1 . 1 . 1253 . . 14 GLU N . 25080 1 45 . 1 1 20 20 GLY H H 1 8.659 0.01 . 1 . 1365 . . 15 GLY H . 25080 1 46 . 1 1 20 20 GLY CA C 13 46.588 0.5 . 1 . 1869 . . 15 GLY CA . 25080 1 47 . 1 1 20 20 GLY N N 15 113.998 0.1 . 1 . 1366 . . 15 GLY N . 25080 1 48 . 1 1 21 21 VAL H H 1 8.013 0.01 . 1 . 1521 . . 16 VAL H . 25080 1 49 . 1 1 21 21 VAL CA C 13 62.109 0.5 . 1 . 1870 . . 16 VAL CA . 25080 1 50 . 1 1 21 21 VAL N N 15 117.862 0.1 . 1 . 1522 . . 16 VAL N . 25080 1 51 . 1 1 22 22 TYR H H 1 9.496 0.01 . 1 . 1454 . . 17 TYR H . 25080 1 52 . 1 1 22 22 TYR CA C 13 56.656 0.5 . 1 . 178 . . 17 TYR CA . 25080 1 53 . 1 1 22 22 TYR N N 15 127.122 0.1 . 1 . 1455 . . 17 TYR N . 25080 1 54 . 1 1 23 23 VAL H H 1 9.588 0.01 . 1 . 1237 . . 18 VAL H . 25080 1 55 . 1 1 23 23 VAL CA C 13 60.250 0.5 . 1 . 1871 . . 18 VAL CA . 25080 1 56 . 1 1 23 23 VAL N N 15 121.313 0.1 . 1 . 1238 . . 18 VAL N . 25080 1 57 . 1 1 24 24 HIS H H 1 8.378 0.01 . 1 . 1242 . . 19 HIS H . 25080 1 58 . 1 1 24 24 HIS CA C 13 52.617 0.5 . 1 . 1872 . . 19 HIS CA . 25080 1 59 . 1 1 24 24 HIS N N 15 126.136 0.1 . 1 . 1243 . . 19 HIS N . 25080 1 60 . 1 1 25 25 THR H H 1 9.428 0.01 . 1 . 1567 . . 20 THR H . 25080 1 61 . 1 1 25 25 THR CA C 13 62.000 0.5 . 1 . 1873 . . 20 THR CA . 25080 1 62 . 1 1 25 25 THR N N 15 120.433 0.1 . 1 . 1568 . . 20 THR N . 25080 1 63 . 1 1 33 33 TRP H H 1 8.222 0.01 . 1 . 1317 . . 28 TRP H . 25080 1 64 . 1 1 33 33 TRP CA C 13 57.132 0.5 . 1 . 1874 . . 28 TRP CA . 25080 1 65 . 1 1 33 33 TRP N N 15 120.296 0.1 . 1 . 1318 . . 28 TRP N . 25080 1 66 . 1 1 34 34 GLY H H 1 8.243 0.01 . 1 . 1489 . . 29 GLY H . 25080 1 67 . 1 1 34 34 GLY CA C 13 44.587 0.5 . 1 . 1875 . . 29 GLY CA . 25080 1 68 . 1 1 34 34 GLY N N 15 108.647 0.1 . 1 . 1490 . . 29 GLY N . 25080 1 69 . 1 1 41 41 LEU CA C 13 53.086 0.5 . 1 . 1883 . . 36 LEU CA . 25080 1 70 . 1 1 42 42 VAL H H 1 9.198 0.01 . 1 . 1401 . . 37 VAL H . 25080 1 71 . 1 1 42 42 VAL CA C 13 63.183 0.5 . 1 . 1882 . . 37 VAL CA . 25080 1 72 . 1 1 42 42 VAL N N 15 121.439 0.1 . 1 . 1402 . . 37 VAL N . 25080 1 73 . 1 1 43 43 VAL H H 1 8.966 0.01 . 1 . 1331 . . 38 VAL H . 25080 1 74 . 1 1 43 43 VAL CA C 13 60.600 0.5 . 1 . 1884 . . 38 VAL CA . 25080 1 75 . 1 1 43 43 VAL N N 15 126.814 0.1 . 1 . 1332 . . 38 VAL N . 25080 1 76 . 1 1 44 44 LEU H H 1 8.988 0.01 . 1 . 1244 . . 39 LEU H . 25080 1 77 . 1 1 44 44 LEU CA C 13 53.320 0.5 . 1 . 1885 . . 39 LEU CA . 25080 1 78 . 1 1 44 44 LEU N N 15 126.645 0.1 . 1 . 1245 . . 39 LEU N . 25080 1 79 . 1 1 45 45 VAL H H 1 9.301 0.01 . 1 . 1379 . . 40 VAL H . 25080 1 80 . 1 1 45 45 VAL CA C 13 61.711 0.5 . 1 . 1886 . . 40 VAL CA . 25080 1 81 . 1 1 45 45 VAL N N 15 125.344 0.1 . 1 . 1380 . . 40 VAL N . 25080 1 82 . 1 1 46 46 ASN CA C 13 56.110 0.5 . 1 . 1888 . . 41 ASN CA . 25080 1 83 . 1 1 47 47 ALA H H 1 8.348 0.01 . 1 . 1437 . . 42 ALA H . 25080 1 84 . 1 1 47 47 ALA CA C 13 52.882 0.5 . 1 . 1887 . . 42 ALA CA . 25080 1 85 . 1 1 47 47 ALA N N 15 123.384 0.1 . 1 . 1438 . . 42 ALA N . 25080 1 86 . 1 1 48 48 GLU H H 1 8.197 0.01 . 1 . 1614 . . 43 GLU H . 25080 1 87 . 1 1 48 48 GLU CA C 13 55.288 0.5 . 1 . 1878 . . 43 GLU CA . 25080 1 88 . 1 1 48 48 GLU N N 15 119.233 0.1 . 1 . 1615 . . 43 GLU N . 25080 1 89 . 1 1 49 49 ALA H H 1 8.814 0.01 . 1 . 1433 . . 44 ALA H . 25080 1 90 . 1 1 49 49 ALA CA C 13 50.178 0.5 . 1 . 1879 . . 44 ALA CA . 25080 1 91 . 1 1 49 49 ALA N N 15 122.275 0.1 . 1 . 1434 . . 44 ALA N . 25080 1 92 . 1 1 50 50 TYR H H 1 8.904 0.01 . 1 . 1473 . . 45 TYR H . 25080 1 93 . 1 1 50 50 TYR CA C 13 56.662 0.5 . 1 . 1889 . . 45 TYR CA . 25080 1 94 . 1 1 50 50 TYR N N 15 119.116 0.1 . 1 . 1474 . . 45 TYR N . 25080 1 95 . 1 1 51 51 LEU H H 1 8.750 0.01 . 1 . 1377 . . 46 LEU H . 25080 1 96 . 1 1 51 51 LEU CA C 13 55.450 0.5 . 1 . 1890 . . 46 LEU CA . 25080 1 97 . 1 1 51 51 LEU N N 15 123.051 0.1 . 1 . 1378 . . 46 LEU N . 25080 1 98 . 1 1 59 59 LYS H H 1 8.197 0.01 . 1 . 1339 . . 54 LYS H . 25080 1 99 . 1 1 59 59 LYS CA C 13 59.561 0.5 . 1 . 1891 . . 54 LYS CA . 25080 1 100 . 1 1 59 59 LYS N N 15 117.947 0.1 . 1 . 1340 . . 54 LYS N . 25080 1 101 . 1 1 60 60 ASP H H 1 7.762 0.01 . 1 . 1417 . . 55 ASP H . 25080 1 102 . 1 1 60 60 ASP CA C 13 57.023 0.5 . 1 . 1892 . . 55 ASP CA . 25080 1 103 . 1 1 60 60 ASP N N 15 118.344 0.1 . 1 . 1418 . . 55 ASP N . 25080 1 104 . 1 1 61 61 THR H H 1 7.736 0.01 . 1 . 253 . . 56 THR H . 25080 1 105 . 1 1 61 61 THR CA C 13 68.953 0.5 . 1 . 1881 . . 56 THR CA . 25080 1 106 . 1 1 61 61 THR N N 15 120.051 0.1 . 1 . 254 . . 56 THR N . 25080 1 107 . 1 1 62 62 GLU H H 1 7.758 0.01 . 1 . 1483 . . 57 GLU H . 25080 1 108 . 1 1 62 62 GLU CA C 13 59.071 0.5 . 1 . 1880 . . 57 GLU CA . 25080 1 109 . 1 1 62 62 GLU N N 15 122.277 0.1 . 1 . 1484 . . 57 GLU N . 25080 1 110 . 1 1 63 63 LYS H H 1 7.683 0.01 . 1 . 118 . . 58 LYS H . 25080 1 111 . 1 1 63 63 LYS CA C 13 60.055 0.5 . 1 . 1893 . . 58 LYS CA . 25080 1 112 . 1 1 63 63 LYS N N 15 121.457 0.1 . 1 . 119 . . 58 LYS N . 25080 1 113 . 1 1 64 64 LEU H H 1 7.924 0.01 . 1 . 1456 . . 59 LEU H . 25080 1 114 . 1 1 64 64 LEU CA C 13 58.201 0.5 . 1 . 1894 . . 59 LEU CA . 25080 1 115 . 1 1 64 64 LEU N N 15 121.101 0.1 . 1 . 1457 . . 59 LEU N . 25080 1 116 . 1 1 65 65 VAL H H 1 8.266 0.01 . 1 . 1425 . . 60 VAL H . 25080 1 117 . 1 1 65 65 VAL CA C 13 67.699 0.5 . 1 . 1895 . . 60 VAL CA . 25080 1 118 . 1 1 65 65 VAL N N 15 116.712 0.1 . 1 . 1426 . . 60 VAL N . 25080 1 119 . 1 1 66 66 THR H H 1 8.550 0.01 . 1 . 1421 . . 61 THR H . 25080 1 120 . 1 1 66 66 THR CA C 13 67.330 0.5 . 1 . 1877 . . 61 THR CA . 25080 1 121 . 1 1 66 66 THR N N 15 115.268 0.1 . 1 . 1422 . . 61 THR N . 25080 1 122 . 1 1 67 67 TRP H H 1 7.875 0.01 . 1 . 1553 . . 62 TRP H . 25080 1 123 . 1 1 67 67 TRP CA C 13 62.629 0.5 . 1 . 1876 . . 62 TRP CA . 25080 1 124 . 1 1 67 67 TRP N N 15 122.206 0.1 . 1 . 1554 . . 62 TRP N . 25080 1 125 . 1 1 68 68 PHE H H 1 7.391 0.01 . 1 . 1369 . . 63 PHE H . 25080 1 126 . 1 1 68 68 PHE CA C 13 63.860 0.5 . 1 . 1896 . . 63 PHE CA . 25080 1 127 . 1 1 68 68 PHE N N 15 112.943 0.1 . 1 . 1370 . . 63 PHE N . 25080 1 128 . 1 1 69 69 VAL H H 1 8.999 0.01 . 1 . 1477 . . 64 VAL H . 25080 1 129 . 1 1 69 69 VAL CA C 13 66.613 0.5 . 1 . 1897 . . 64 VAL CA . 25080 1 130 . 1 1 69 69 VAL N N 15 124.187 0.1 . 1 . 1478 . . 64 VAL N . 25080 1 131 . 1 1 70 70 GLU H H 1 8.737 0.01 . 1 . 1491 . . 65 GLU H . 25080 1 132 . 1 1 70 70 GLU CA C 13 58.979 0.5 . 1 . 1898 . . 65 GLU CA . 25080 1 133 . 1 1 70 70 GLU N N 15 120.416 0.1 . 1 . 1492 . . 65 GLU N . 25080 1 134 . 1 1 71 71 ARG H H 1 6.818 0.01 . 1 . 1231 . . 66 ARG H . 25080 1 135 . 1 1 71 71 ARG CA C 13 56.112 0.5 . 1 . 1899 . . 66 ARG CA . 25080 1 136 . 1 1 71 71 ARG N N 15 117.240 0.1 . 1 . 1232 . . 66 ARG N . 25080 1 137 . 1 1 72 72 GLY H H 1 7.675 0.01 . 1 . 1395 . . 67 GLY H . 25080 1 138 . 1 1 72 72 GLY CA C 13 45.367 0.5 . 1 . 1900 . . 67 GLY CA . 25080 1 139 . 1 1 72 72 GLY N N 15 105.824 0.1 . 1 . 1396 . . 67 GLY N . 25080 1 140 . 1 1 73 73 TYR H H 1 7.706 0.01 . 1 . 1587 . . 68 TYR H . 25080 1 141 . 1 1 73 73 TYR CA C 13 57.705 0.5 . 1 . 1901 . . 68 TYR CA . 25080 1 142 . 1 1 73 73 TYR N N 15 119.484 0.1 . 1 . 1588 . . 68 TYR N . 25080 1 143 . 1 1 74 74 LYS H H 1 8.165 0.01 . 1 . 1301 . . 69 LYS H . 25080 1 144 . 1 1 74 74 LYS CA C 13 54.748 0.5 . 1 . 1903 . . 69 LYS CA . 25080 1 145 . 1 1 74 74 LYS N N 15 119.956 0.1 . 1 . 1302 . . 69 LYS N . 25080 1 146 . 1 1 75 75 ILE H H 1 8.654 0.01 . 1 . 1525 . . 70 ILE H . 25080 1 147 . 1 1 75 75 ILE CA C 13 59.372 0.5 . 1 . 1904 . . 70 ILE CA . 25080 1 148 . 1 1 75 75 ILE N N 15 124.095 0.1 . 1 . 1526 . . 70 ILE N . 25080 1 149 . 1 1 76 76 LYS H H 1 8.745 0.01 . 1 . 1375 . . 71 LYS H . 25080 1 150 . 1 1 76 76 LYS CA C 13 54.217 0.5 . 1 . 1905 . . 71 LYS CA . 25080 1 151 . 1 1 76 76 LYS N N 15 128.075 0.1 . 1 . 1376 . . 71 LYS N . 25080 1 152 . 1 1 77 77 GLY H H 1 6.797 0.01 . 1 . 1294 . . 72 GLY H . 25080 1 153 . 1 1 77 77 GLY CA C 13 45.690 0.5 . 1 . 1906 . . 72 GLY CA . 25080 1 154 . 1 1 77 77 GLY N N 15 102.151 0.1 . 1 . 1295 . . 72 GLY N . 25080 1 155 . 1 1 78 78 SER H H 1 8.379 0.01 . 1 . 1547 . . 73 SER H . 25080 1 156 . 1 1 78 78 SER CA C 13 56.312 0.5 . 1 . 1907 . . 73 SER CA . 25080 1 157 . 1 1 78 78 SER N N 15 113.241 0.1 . 1 . 1548 . . 73 SER N . 25080 1 158 . 1 1 79 79 ILE H H 1 9.270 0.01 . 1 . 1315 . . 74 ILE H . 25080 1 159 . 1 1 79 79 ILE N N 15 124.837 0.1 . 1 . 1316 . . 74 ILE N . 25080 1 160 . 1 1 80 80 SER H H 1 7.930 0.01 . 1 . 1533 . . 75 SER H . 25080 1 161 . 1 1 80 80 SER CA C 13 58.870 0.5 . 1 . 1908 . . 75 SER CA . 25080 1 162 . 1 1 80 80 SER N N 15 121.892 0.1 . 1 . 1534 . . 75 SER N . 25080 1 163 . 1 1 91 91 ILE H H 1 7.879 0.01 . 1 . 1549 . . 86 ILE H . 25080 1 164 . 1 1 91 91 ILE CA C 13 67.607 0.5 . 1 . 1909 . . 86 ILE CA . 25080 1 165 . 1 1 91 91 ILE N N 15 121.320 0.1 . 1 . 1550 . . 86 ILE N . 25080 1 166 . 1 1 92 92 GLU H H 1 8.829 0.01 . 1 . 1407 . . 87 GLU H . 25080 1 167 . 1 1 92 92 GLU CA C 13 60.859 0.5 . 1 . 1910 . . 87 GLU CA . 25080 1 168 . 1 1 92 92 GLU N N 15 120.342 0.1 . 1 . 1408 . . 87 GLU N . 25080 1 169 . 1 1 93 93 TRP H H 1 8.785 0.01 . 1 . 1246 . . 88 TRP H . 25080 1 170 . 1 1 93 93 TRP CA C 13 63.180 0.5 . 1 . 1911 . . 88 TRP CA . 25080 1 171 . 1 1 93 93 TRP N N 15 121.972 0.1 . 1 . 1247 . . 88 TRP N . 25080 1 172 . 1 1 94 94 LEU H H 1 8.500 0.01 . 1 . 1239 . . 89 LEU H . 25080 1 173 . 1 1 94 94 LEU CA C 13 59.130 0.5 . 1 . 1912 . . 89 LEU CA . 25080 1 174 . 1 1 94 94 LEU N N 15 120.945 0.1 . 1 . 1240 . . 89 LEU N . 25080 1 175 . 1 1 95 95 ASN H H 1 9.156 0.01 . 1 . 1579 . . 90 ASN H . 25080 1 176 . 1 1 95 95 ASN CA C 13 55.432 0.5 . 1 . 1913 . . 90 ASN CA . 25080 1 177 . 1 1 95 95 ASN N N 15 119.434 0.1 . 1 . 1580 . . 90 ASN N . 25080 1 178 . 1 1 96 96 SER H H 1 8.087 0.01 . 1 . 1443 . . 91 SER H . 25080 1 179 . 1 1 96 96 SER CA C 13 61.316 0.5 . 1 . 1914 . . 91 SER CA . 25080 1 180 . 1 1 96 96 SER N N 15 119.011 0.1 . 1 . 1444 . . 91 SER N . 25080 1 181 . 1 1 97 97 ARG H H 1 7.108 0.01 . 1 . 1612 . . 92 ARG H . 25080 1 182 . 1 1 97 97 ARG CA C 13 54.165 0.5 . 1 . 1915 . . 92 ARG CA . 25080 1 183 . 1 1 97 97 ARG N N 15 122.366 0.1 . 1 . 1613 . . 92 ARG N . 25080 1 184 . 1 1 98 98 SER H H 1 7.792 0.01 . 1 . 1419 . . 93 SER H . 25080 1 185 . 1 1 98 98 SER CA C 13 59.208 0.5 . 1 . 1916 . . 93 SER CA . 25080 1 186 . 1 1 98 98 SER N N 15 111.038 0.1 . 1 . 1420 . . 93 SER N . 25080 1 187 . 1 1 99 99 ILE H H 1 7.734 0.01 . 1 . 1598 . . 94 ILE H . 25080 1 188 . 1 1 99 99 ILE CA C 13 58.587 0.5 . 1 . 1917 . . 94 ILE CA . 25080 1 189 . 1 1 99 99 ILE N N 15 123.285 0.1 . 1 . 1599 . . 94 ILE N . 25080 1 190 . 1 1 100 100 PRO CA C 13 64.517 0.5 . 1 . 1919 . . 95 PRO CA . 25080 1 191 . 1 1 101 101 THR H H 1 7.114 0.01 . 1 . 1519 . . 96 THR H . 25080 1 192 . 1 1 101 101 THR CA C 13 58.472 0.5 . 1 . 1918 . . 96 THR CA . 25080 1 193 . 1 1 101 101 THR N N 15 112.167 0.1 . 1 . 1520 . . 96 THR N . 25080 1 194 . 1 1 102 102 TYR H H 1 9.179 0.01 . 1 . 1345 . . 97 TYR H . 25080 1 195 . 1 1 102 102 TYR CA C 13 56.912 0.5 . 1 . 1920 . . 97 TYR CA . 25080 1 196 . 1 1 102 102 TYR N N 15 120.226 0.1 . 1 . 1346 . . 97 TYR N . 25080 1 197 . 1 1 103 103 ALA H H 1 8.291 0.01 . 1 . 1305 . . 98 ALA H . 25080 1 198 . 1 1 103 103 ALA CA C 13 51.215 0.5 . 1 . 1921 . . 98 ALA CA . 25080 1 199 . 1 1 103 103 ALA N N 15 121.696 0.1 . 1 . 1306 . . 98 ALA N . 25080 1 200 . 1 1 104 104 SER H H 1 9.343 0.01 . 1 . 1555 . . 99 SER H . 25080 1 201 . 1 1 104 104 SER CA C 13 57.220 0.5 . 1 . 1922 . . 99 SER CA . 25080 1 202 . 1 1 104 104 SER N N 15 117.149 0.1 . 1 . 1556 . . 99 SER N . 25080 1 203 . 1 1 105 105 GLU H H 1 7.989 0.01 . 1 . 1797 . . 100 GLU H . 25080 1 204 . 1 1 105 105 GLU CA C 13 60.176 0.5 . 1 . 1923 . . 100 GLU CA . 25080 1 205 . 1 1 105 105 GLU N N 15 120.431 0.1 . 1 . 1798 . . 100 GLU N . 25080 1 206 . 1 1 106 106 LEU H H 1 7.959 0.01 . 1 . 1367 . . 101 LEU H . 25080 1 207 . 1 1 106 106 LEU CA C 13 57.800 0.5 . 1 . 1924 . . 101 LEU CA . 25080 1 208 . 1 1 106 106 LEU N N 15 119.795 0.1 . 1 . 1368 . . 101 LEU N . 25080 1 209 . 1 1 107 107 THR H H 1 8.141 0.01 . 1 . 1743 . . 102 THR H . 25080 1 210 . 1 1 107 107 THR CA C 13 66.790 0.5 . 1 . 1925 . . 102 THR CA . 25080 1 211 . 1 1 107 107 THR N N 15 119.227 0.1 . 1 . 1744 . . 102 THR N . 25080 1 212 . 1 1 108 108 ASN H H 1 8.222 0.01 . 1 . 1423 . . 103 ASN H . 25080 1 213 . 1 1 108 108 ASN CA C 13 54.922 0.5 . 1 . 1926 . . 103 ASN CA . 25080 1 214 . 1 1 108 108 ASN N N 15 119.166 0.1 . 1 . 1424 . . 103 ASN N . 25080 1 215 . 1 1 109 109 GLU H H 1 7.974 0.01 . 1 . 1585 . . 104 GLU H . 25080 1 216 . 1 1 109 109 GLU CA C 13 59.497 0.5 . 1 . 1927 . . 104 GLU CA . 25080 1 217 . 1 1 109 109 GLU N N 15 122.767 0.1 . 1 . 1586 . . 104 GLU N . 25080 1 218 . 1 1 110 110 LEU H H 1 7.923 0.01 . 1 . 1591 . . 105 LEU H . 25080 1 219 . 1 1 110 110 LEU CA C 13 58.188 0.5 . 1 . 1928 . . 105 LEU CA . 25080 1 220 . 1 1 110 110 LEU N N 15 121.554 0.1 . 1 . 1794 . . 105 LEU N . 25080 1 221 . 1 1 111 111 LEU H H 1 8.367 0.01 . 1 . 1780 . . 106 LEU H . 25080 1 222 . 1 1 111 111 LEU CA C 13 58.489 0.5 . 1 . 1929 . . 106 LEU CA . 25080 1 223 . 1 1 111 111 LEU N N 15 120.923 0.1 . 1 . 1793 . . 106 LEU N . 25080 1 224 . 1 1 112 112 LYS H H 1 7.840 0.01 . 1 . 1608 . . 107 LYS H . 25080 1 225 . 1 1 112 112 LYS CA C 13 59.662 0.5 . 1 . 1930 . . 107 LYS CA . 25080 1 226 . 1 1 112 112 LYS N N 15 119.797 0.1 . 1 . 1609 . . 107 LYS N . 25080 1 227 . 1 1 113 113 LYS H H 1 8.079 0.01 . 1 . 1471 . . 108 LYS H . 25080 1 228 . 1 1 113 113 LYS CA C 13 59.553 0.5 . 1 . 1931 . . 108 LYS CA . 25080 1 229 . 1 1 113 113 LYS N N 15 121.188 0.1 . 1 . 1472 . . 108 LYS N . 25080 1 230 . 1 1 114 114 ASP H H 1 7.320 0.01 . 1 . 1347 . . 109 ASP H . 25080 1 231 . 1 1 114 114 ASP CA C 13 54.147 0.5 . 1 . 1932 . . 109 ASP CA . 25080 1 232 . 1 1 114 114 ASP N N 15 117.852 0.1 . 1 . 1348 . . 109 ASP N . 25080 1 233 . 1 1 115 115 GLY H H 1 7.951 0.01 . 1 . 1319 . . 110 GLY H . 25080 1 234 . 1 1 115 115 GLY CA C 13 46.243 0.5 . 1 . 1933 . . 110 GLY CA . 25080 1 235 . 1 1 115 115 GLY N N 15 108.329 0.1 . 1 . 1320 . . 110 GLY N . 25080 1 236 . 1 1 116 116 LYS H H 1 8.007 0.01 . 1 . 1307 . . 111 LYS H . 25080 1 237 . 1 1 116 116 LYS CA C 13 53.535 0.5 . 1 . 1934 . . 111 LYS CA . 25080 1 238 . 1 1 116 116 LYS N N 15 119.352 0.1 . 1 . 1308 . . 111 LYS N . 25080 1 239 . 1 1 117 117 VAL H H 1 7.864 0.01 . 1 . 1409 . . 112 VAL H . 25080 1 240 . 1 1 117 117 VAL CA C 13 63.696 0.5 . 1 . 1935 . . 112 VAL CA . 25080 1 241 . 1 1 117 117 VAL N N 15 120.069 0.1 . 1 . 1410 . . 112 VAL N . 25080 1 242 . 1 1 118 118 GLN H H 1 7.764 0.01 . 1 . 1577 . . 113 GLN H . 25080 1 243 . 1 1 118 118 GLN CA C 13 55.776 0.5 . 1 . 1936 . . 113 GLN CA . 25080 1 244 . 1 1 118 118 GLN N N 15 121.844 0.1 . 1 . 1578 . . 113 GLN N . 25080 1 245 . 1 1 119 119 ALA H H 1 8.375 0.01 . 1 . 1531 . . 114 ALA H . 25080 1 246 . 1 1 119 119 ALA CA C 13 51.831 0.5 . 1 . 1937 . . 114 ALA CA . 25080 1 247 . 1 1 119 119 ALA N N 15 122.919 0.1 . 1 . 1532 . . 114 ALA N . 25080 1 248 . 1 1 120 120 THR H H 1 8.756 0.01 . 1 . 1515 . . 115 THR H . 25080 1 249 . 1 1 120 120 THR CA C 13 63.953 0.5 . 1 . 1938 . . 115 THR CA . 25080 1 250 . 1 1 120 120 THR N N 15 114.392 0.1 . 1 . 1516 . . 115 THR N . 25080 1 251 . 1 1 121 121 ASN H H 1 8.398 0.01 . 1 . 1467 . . 116 ASN H . 25080 1 252 . 1 1 121 121 ASN CA C 13 52.666 0.5 . 1 . 1939 . . 116 ASN CA . 25080 1 253 . 1 1 121 121 ASN N N 15 119.387 0.1 . 1 . 1468 . . 116 ASN N . 25080 1 254 . 1 1 122 122 SER H H 1 8.403 0.01 . 1 . 1296 . . 117 SER H . 25080 1 255 . 1 1 122 122 SER CA C 13 55.954 0.5 . 1 . 1940 . . 117 SER CA . 25080 1 256 . 1 1 122 122 SER N N 15 115.109 0.1 . 1 . 1297 . . 117 SER N . 25080 1 257 . 1 1 123 123 PHE H H 1 6.789 0.01 . 1 . 1311 . . 118 PHE H . 25080 1 258 . 1 1 123 123 PHE CA C 13 55.291 0.5 . 1 . 1941 . . 118 PHE CA . 25080 1 259 . 1 1 123 123 PHE N N 15 115.916 0.1 . 1 . 1312 . . 118 PHE N . 25080 1 260 . 1 1 124 124 SER H H 1 8.401 0.01 . 1 . 1325 . . 119 SER H . 25080 1 261 . 1 1 124 124 SER CA C 13 57.086 0.5 . 1 . 1942 . . 119 SER CA . 25080 1 262 . 1 1 124 124 SER N N 15 115.730 0.1 . 1 . 1326 . . 119 SER N . 25080 1 263 . 1 1 125 125 GLY H H 1 8.154 0.01 . 1 . 1275 . . 120 GLY H . 25080 1 264 . 1 1 125 125 GLY CA C 13 44.353 0.5 . 1 . 1943 . . 120 GLY CA . 25080 1 265 . 1 1 125 125 GLY N N 15 108.631 0.1 . 1 . 1276 . . 120 GLY N . 25080 1 266 . 1 1 126 126 VAL H H 1 8.213 0.01 . 1 . 1343 . . 121 VAL H . 25080 1 267 . 1 1 126 126 VAL CA C 13 64.812 0.5 . 1 . 1944 . . 121 VAL CA . 25080 1 268 . 1 1 126 126 VAL N N 15 117.640 0.1 . 1 . 1344 . . 121 VAL N . 25080 1 269 . 1 1 127 127 ASN H H 1 7.664 0.01 . 1 . 1581 . . 122 ASN H . 25080 1 270 . 1 1 127 127 ASN CA C 13 52.118 0.5 . 1 . 1945 . . 122 ASN CA . 25080 1 271 . 1 1 127 127 ASN N N 15 114.869 0.1 . 1 . 1582 . . 122 ASN N . 25080 1 272 . 1 1 128 128 TYR H H 1 8.578 0.01 . 1 . 1592 . . 123 TYR H . 25080 1 273 . 1 1 128 128 TYR CA C 13 57.134 0.5 . 1 . 1948 . . 123 TYR CA . 25080 1 274 . 1 1 128 128 TYR N N 15 123.029 0.1 . 1 . 1593 . . 123 TYR N . 25080 1 275 . 1 1 129 129 TRP H H 1 8.182 0.01 . 1 . 1271 . . 124 TRP H . 25080 1 276 . 1 1 129 129 TRP CA C 13 55.314 0.5 . 1 . 1949 . . 124 TRP CA . 25080 1 277 . 1 1 129 129 TRP N N 15 127.623 0.1 . 1 . 1272 . . 124 TRP N . 25080 1 278 . 1 1 130 130 LEU H H 1 7.243 0.01 . 1 . 1557 . . 125 LEU H . 25080 1 279 . 1 1 130 130 LEU CA C 13 56.900 0.5 . 1 . 1950 . . 125 LEU CA . 25080 1 280 . 1 1 130 130 LEU N N 15 127.025 0.1 . 1 . 1558 . . 125 LEU N . 25080 1 281 . 1 1 131 131 VAL H H 1 6.959 0.01 . 1 . 1313 . . 126 VAL H . 25080 1 282 . 1 1 131 131 VAL CA C 13 61.588 0.5 . 1 . 1951 . . 126 VAL CA . 25080 1 283 . 1 1 131 131 VAL N N 15 112.873 0.1 . 1 . 1314 . . 126 VAL N . 25080 1 284 . 1 1 132 132 LYS CA C 13 59.383 0.5 . 1 . 1953 . . 127 LYS CA . 25080 1 285 . 1 1 133 133 ASN H H 1 5.860 0.01 . 1 . 1341 . . 128 ASN H . 25080 1 286 . 1 1 133 133 ASN CA C 13 56.263 0.5 . 1 . 1952 . . 128 ASN CA . 25080 1 287 . 1 1 133 133 ASN N N 15 116.338 0.1 . 1 . 1342 . . 128 ASN N . 25080 1 288 . 1 1 134 134 LYS H H 1 7.717 0.01 . 1 . 1505 . . 129 LYS H . 25080 1 289 . 1 1 134 134 LYS CA C 13 57.130 0.5 . 1 . 1954 . . 129 LYS CA . 25080 1 290 . 1 1 134 134 LYS N N 15 115.612 0.1 . 1 . 1506 . . 129 LYS N . 25080 1 291 . 1 1 135 135 ILE H H 1 8.500 0.01 . 1 . 1575 . . 130 ILE H . 25080 1 292 . 1 1 135 135 ILE CA C 13 62.243 0.5 . 1 . 1955 . . 130 ILE CA . 25080 1 293 . 1 1 135 135 ILE N N 15 116.765 0.1 . 1 . 1576 . . 130 ILE N . 25080 1 294 . 1 1 136 136 GLU H H 1 9.232 0.01 . 1 . 1387 . . 131 GLU H . 25080 1 295 . 1 1 136 136 GLU CA C 13 54.731 0.5 . 1 . 1956 . . 131 GLU CA . 25080 1 296 . 1 1 136 136 GLU N N 15 131.877 0.1 . 1 . 1388 . . 131 GLU N . 25080 1 297 . 1 1 137 137 VAL H H 1 9.168 0.01 . 1 . 1299 . . 132 VAL H . 25080 1 298 . 1 1 137 137 VAL CA C 13 61.210 0.5 . 1 . 1957 . . 132 VAL CA . 25080 1 299 . 1 1 137 137 VAL N N 15 126.895 0.1 . 1 . 1300 . . 132 VAL N . 25080 1 300 . 1 1 138 138 PHE H H 1 8.728 0.01 . 1 . 1445 . . 133 PHE H . 25080 1 301 . 1 1 138 138 PHE CA C 13 55.446 0.5 . 1 . 1958 . . 133 PHE CA . 25080 1 302 . 1 1 138 138 PHE N N 15 126.965 0.1 . 1 . 1446 . . 133 PHE N . 25080 1 303 . 1 1 139 139 TYR H H 1 8.361 0.01 . 1 . 1349 . . 134 TYR H . 25080 1 304 . 1 1 139 139 TYR CA C 13 52.480 0.5 . 1 . 1959 . . 134 TYR CA . 25080 1 305 . 1 1 139 139 TYR N N 15 129.707 0.1 . 1 . 1350 . . 134 TYR N . 25080 1 306 . 1 1 150 150 VAL H H 1 8.981 0.01 . 1 . 1551 . . 145 VAL H . 25080 1 307 . 1 1 150 150 VAL CA C 13 58.717 0.5 . 1 . 1960 . . 145 VAL CA . 25080 1 308 . 1 1 150 150 VAL N N 15 111.843 0.1 . 1 . 1552 . . 145 VAL N . 25080 1 309 . 1 1 151 151 VAL CA C 13 60.725 0.5 . 1 . 1962 . . 146 VAL CA . 25080 1 310 . 1 1 152 152 TRP H H 1 9.822 0.01 . 1 . 1285 . . 147 TRP H . 25080 1 311 . 1 1 152 152 TRP CA C 13 54.226 0.5 . 1 . 1961 . . 147 TRP CA . 25080 1 312 . 1 1 152 152 TRP N N 15 131.337 0.1 . 1 . 1286 . . 147 TRP N . 25080 1 313 . 1 1 153 153 LEU H H 1 7.940 0.01 . 1 . 1277 . . 148 LEU H . 25080 1 314 . 1 1 153 153 LEU CA C 13 50.301 0.5 . 1 . 1963 . . 148 LEU CA . 25080 1 315 . 1 1 153 153 LEU N N 15 126.233 0.1 . 1 . 1278 . . 148 LEU N . 25080 1 316 . 1 1 154 154 PRO CA C 13 64.357 0.5 . 1 . 1965 . . 149 PRO CA . 25080 1 317 . 1 1 155 155 GLU H H 1 8.617 0.01 . 1 . 1233 . . 150 GLU H . 25080 1 318 . 1 1 155 155 GLU CA C 13 59.292 0.5 . 1 . 1964 . . 150 GLU CA . 25080 1 319 . 1 1 155 155 GLU N N 15 114.364 0.1 . 1 . 1234 . . 150 GLU N . 25080 1 320 . 1 1 156 156 ARG H H 1 6.523 0.01 . 1 . 1329 . . 151 ARG H . 25080 1 321 . 1 1 156 156 ARG CA C 13 52.944 0.5 . 1 . 1966 . . 151 ARG CA . 25080 1 322 . 1 1 156 156 ARG N N 15 111.387 0.1 . 1 . 1330 . . 151 ARG N . 25080 1 323 . 1 1 157 157 LYS H H 1 7.570 0.01 . 1 . 1487 . . 152 LYS H . 25080 1 324 . 1 1 157 157 LYS CA C 13 57.179 0.5 . 1 . 1967 . . 152 LYS CA . 25080 1 325 . 1 1 157 157 LYS N N 15 114.062 0.1 . 1 . 1488 . . 152 LYS N . 25080 1 326 . 1 1 158 158 ILE H H 1 6.320 0.01 . 1 . 129 . . 153 ILE H . 25080 1 327 . 1 1 158 158 ILE CA C 13 60.176 0.5 . 1 . 1968 . . 153 ILE CA . 25080 1 328 . 1 1 158 158 ILE N N 15 116.178 0.1 . 1 . 130 . . 153 ILE N . 25080 1 329 . 1 1 159 159 LEU H H 1 8.823 0.01 . 1 . 1269 . . 154 LEU H . 25080 1 330 . 1 1 159 159 LEU CA C 13 52.332 0.5 . 1 . 1969 . . 154 LEU CA . 25080 1 331 . 1 1 159 159 LEU N N 15 127.543 0.1 . 1 . 1270 . . 154 LEU N . 25080 1 332 . 1 1 160 160 PHE H H 1 10.234 0.01 . 1 . 198 . . 155 PHE H . 25080 1 333 . 1 1 160 160 PHE CA C 13 57.559 0.5 . 1 . 1970 . . 155 PHE CA . 25080 1 334 . 1 1 160 160 PHE N N 15 127.956 0.1 . 1 . 199 . . 155 PHE N . 25080 1 335 . 1 1 165 165 ILE CA C 13 57.866 0.5 . 1 . 1972 . . 160 ILE CA . 25080 1 336 . 1 1 166 166 LYS H H 1 6.810 0.01 . 1 . 1298 . . 161 LYS H . 25080 1 337 . 1 1 166 166 LYS CA C 13 59.740 0.5 . 1 . 1971 . . 161 LYS CA . 25080 1 338 . 1 1 166 166 LYS N N 15 122.031 0.1 . 1 . 1200 . . 161 LYS N . 25080 1 339 . 1 1 177 177 ASN H H 1 8.260 0.01 . 1 . 1435 . . 172 ASN H . 25080 1 340 . 1 1 177 177 ASN N N 15 118.413 0.1 . 1 . 1436 . . 172 ASN N . 25080 1 341 . 1 1 178 178 ILE H H 1 8.370 0.01 . 1 . 1513 . . 173 ILE H . 25080 1 342 . 1 1 178 178 ILE N N 15 121.992 0.1 . 1 . 1514 . . 173 ILE N . 25080 1 343 . 1 1 179 179 GLU H H 1 8.006 0.01 . 1 . 1267 . . 174 GLU H . 25080 1 344 . 1 1 179 179 GLU CA C 13 59.273 0.5 . 1 . 1973 . . 174 GLU CA . 25080 1 345 . 1 1 179 179 GLU N N 15 117.574 0.1 . 1 . 1268 . . 174 GLU N . 25080 1 346 . 1 1 180 180 ALA H H 1 7.436 0.01 . 1 . 1383 . . 175 ALA H . 25080 1 347 . 1 1 180 180 ALA CA C 13 52.966 0.5 . 1 . 1974 . . 175 ALA CA . 25080 1 348 . 1 1 180 180 ALA N N 15 118.574 0.1 . 1 . 1384 . . 175 ALA N . 25080 1 349 . 1 1 181 181 TRP H H 1 7.812 0.01 . 1 . 1495 . . 176 TRP H . 25080 1 350 . 1 1 181 181 TRP N N 15 119.747 0.1 . 1 . 1496 . . 176 TRP N . 25080 1 351 . 1 1 182 182 PRO CA C 13 67.256 0.5 . 1 . 1976 . . 177 PRO CA . 25080 1 352 . 1 1 183 183 LYS H H 1 7.327 0.01 . 1 . 1543 . . 178 LYS H . 25080 1 353 . 1 1 183 183 LYS CA C 13 60.228 0.5 . 1 . 1975 . . 178 LYS CA . 25080 1 354 . 1 1 183 183 LYS N N 15 118.456 0.1 . 1 . 1544 . . 178 LYS N . 25080 1 355 . 1 1 184 184 SER H H 1 8.745 0.01 . 1 . 1729 . . 179 SER H . 25080 1 356 . 1 1 184 184 SER CA C 13 60.638 0.5 . 1 . 1977 . . 179 SER CA . 25080 1 357 . 1 1 184 184 SER N N 15 119.199 0.1 . 1 . 1730 . . 179 SER N . 25080 1 358 . 1 1 185 185 ALA H H 1 9.538 0.01 . 1 . 1565 . . 180 ALA H . 25080 1 359 . 1 1 185 185 ALA CA C 13 55.165 0.5 . 1 . 1978 . . 180 ALA CA . 25080 1 360 . 1 1 185 185 ALA N N 15 123.598 0.1 . 1 . 1566 . . 180 ALA N . 25080 1 361 . 1 1 186 186 LYS H H 1 8.328 0.01 . 1 . 1289 . . 181 LYS H . 25080 1 362 . 1 1 186 186 LYS CA C 13 60.391 0.5 . 1 . 1979 . . 181 LYS CA . 25080 1 363 . 1 1 186 186 LYS N N 15 122.287 0.1 . 1 . 1290 . . 181 LYS N . 25080 1 364 . 1 1 188 188 LEU H H 1 8.156 0.01 . 1 . 1784 . . 183 LEU H . 25080 1 365 . 1 1 188 188 LEU CA C 13 58.215 0.5 . 1 . 1980 . . 183 LEU CA . 25080 1 366 . 1 1 188 188 LEU N N 15 118.609 0.1 . 1 . 1785 . . 183 LEU N . 25080 1 367 . 1 1 189 189 LYS H H 1 7.948 0.01 . 1 . 1385 . . 184 LYS H . 25080 1 368 . 1 1 189 189 LYS CA C 13 59.233 0.5 . 1 . 1981 . . 184 LYS CA . 25080 1 369 . 1 1 189 189 LYS N N 15 117.523 0.1 . 1 . 1386 . . 184 LYS N . 25080 1 370 . 1 1 190 190 SER H H 1 7.789 0.01 . 1 . 1447 . . 185 SER H . 25080 1 371 . 1 1 190 190 SER CA C 13 61.075 0.5 . 1 . 1982 . . 185 SER CA . 25080 1 372 . 1 1 190 190 SER N N 15 113.343 0.1 . 1 . 1448 . . 185 SER N . 25080 1 373 . 1 1 191 191 LYS H H 1 7.677 0.01 . 1 . 1413 . . 186 LYS H . 25080 1 374 . 1 1 191 191 LYS CA C 13 58.140 0.5 . 1 . 1983 . . 186 LYS CA . 25080 1 375 . 1 1 191 191 LYS N N 15 120.861 0.1 . 1 . 1414 . . 186 LYS N . 25080 1 376 . 1 1 192 192 TYR H H 1 7.624 0.01 . 1 . 1559 . . 187 TYR H . 25080 1 377 . 1 1 192 192 TYR CA C 13 56.874 0.5 . 1 . 1984 . . 187 TYR CA . 25080 1 378 . 1 1 192 192 TYR N N 15 114.286 0.1 . 1 . 1560 . . 187 TYR N . 25080 1 379 . 1 1 193 193 GLY H H 1 7.083 0.01 . 1 . 1353 . . 188 GLY H . 25080 1 380 . 1 1 193 193 GLY CA C 13 47.217 0.5 . 1 . 1985 . . 188 GLY CA . 25080 1 381 . 1 1 193 193 GLY N N 15 106.073 0.1 . 1 . 1354 . . 188 GLY N . 25080 1 382 . 1 1 194 194 LYS H H 1 7.491 0.01 . 1 . 1335 . . 189 LYS H . 25080 1 383 . 1 1 194 194 LYS CA C 13 55.121 0.5 . 1 . 1986 . . 189 LYS CA . 25080 1 384 . 1 1 194 194 LYS N N 15 115.425 0.1 . 1 . 1336 . . 189 LYS N . 25080 1 385 . 1 1 195 195 ALA H H 1 7.693 0.01 . 1 . 1481 . . 190 ALA H . 25080 1 386 . 1 1 195 195 ALA CA C 13 54.009 0.5 . 1 . 1987 . . 190 ALA CA . 25080 1 387 . 1 1 195 195 ALA N N 15 122.312 0.1 . 1 . 1482 . . 190 ALA N . 25080 1 388 . 1 1 196 196 LYS H H 1 9.243 0.01 . 1 . 1449 . . 191 LYS H . 25080 1 389 . 1 1 196 196 LYS CA C 13 58.166 0.5 . 1 . 1988 . . 191 LYS CA . 25080 1 390 . 1 1 196 196 LYS N N 15 122.978 0.1 . 1 . 1450 . . 191 LYS N . 25080 1 391 . 1 1 197 197 LEU H H 1 7.224 0.01 . 1 . 1451 . . 192 LEU H . 25080 1 392 . 1 1 197 197 LEU CA C 13 53.143 0.5 . 1 . 1989 . . 192 LEU CA . 25080 1 393 . 1 1 197 197 LEU N N 15 114.408 0.1 . 1 . 1452 . . 192 LEU N . 25080 1 394 . 1 1 198 198 VAL H H 1 9.110 0.01 . 1 . 1427 . . 193 VAL H . 25080 1 395 . 1 1 198 198 VAL CA C 13 60.720 0.5 . 1 . 1990 . . 193 VAL CA . 25080 1 396 . 1 1 198 198 VAL N N 15 122.071 0.1 . 1 . 1428 . . 193 VAL N . 25080 1 397 . 1 1 199 199 VAL H H 1 9.031 0.01 . 1 . 1399 . . 194 VAL H . 25080 1 398 . 1 1 199 199 VAL CA C 13 59.296 0.5 . 1 . 1993 . . 194 VAL CA . 25080 1 399 . 1 1 199 199 VAL N N 15 126.050 0.1 . 1 . 1400 . . 194 VAL N . 25080 1 400 . 1 1 204 204 GLU H H 1 8.424 0.01 . 1 . 1393 . . 199 GLU H . 25080 1 401 . 1 1 204 204 GLU CA C 13 57.230 0.5 . 1 . 1991 . . 199 GLU CA . 25080 1 402 . 1 1 204 204 GLU N N 15 117.664 0.1 . 1 . 1394 . . 199 GLU N . 25080 1 403 . 1 1 205 205 VAL H H 1 7.989 0.01 . 1 . 1351 . . 200 VAL H . 25080 1 404 . 1 1 205 205 VAL CA C 13 64.336 0.5 . 1 . 1992 . . 200 VAL CA . 25080 1 405 . 1 1 205 205 VAL N N 15 118.434 0.1 . 1 . 1352 . . 200 VAL N . 25080 1 406 . 1 1 206 206 GLY H H 1 8.074 0.01 . 1 . 1292 . . 201 GLY H . 25080 1 407 . 1 1 206 206 GLY CA C 13 45.057 0.5 . 1 . 1994 . . 201 GLY CA . 25080 1 408 . 1 1 206 206 GLY N N 15 114.684 0.1 . 1 . 1293 . . 201 GLY N . 25080 1 409 . 1 1 207 207 ASP H H 1 8.007 0.01 . 1 . 1357 . . 202 ASP H . 25080 1 410 . 1 1 207 207 ASP CA C 13 52.256 0.5 . 1 . 1995 . . 202 ASP CA . 25080 1 411 . 1 1 207 207 ASP N N 15 120.629 0.1 . 1 . 1358 . . 202 ASP N . 25080 1 412 . 1 1 208 208 ALA H H 1 8.227 0.01 . 1 . 1583 . . 203 ALA H . 25080 1 413 . 1 1 208 208 ALA CA C 13 55.255 0.5 . 1 . 1996 . . 203 ALA CA . 25080 1 414 . 1 1 208 208 ALA N N 15 116.322 0.1 . 1 . 1584 . . 203 ALA N . 25080 1 415 . 1 1 209 209 SER H H 1 9.182 0.01 . 1 . 1259 . . 204 SER H . 25080 1 416 . 1 1 209 209 SER CA C 13 62.635 0.5 . 1 . 1997 . . 204 SER CA . 25080 1 417 . 1 1 209 209 SER N N 15 119.655 0.1 . 1 . 1260 . . 204 SER N . 25080 1 418 . 1 1 210 210 LEU H H 1 8.108 0.01 . 1 . 1458 . . 205 LEU H . 25080 1 419 . 1 1 210 210 LEU CA C 13 58.302 0.5 . 1 . 1998 . . 205 LEU CA . 25080 1 420 . 1 1 210 210 LEU N N 15 119.727 0.1 . 1 . 1459 . . 205 LEU N . 25080 1 421 . 1 1 214 214 THR H H 1 7.277 0.01 . 1 . 1741 . . 209 THR H . 25080 1 422 . 1 1 214 214 THR CA C 13 67.686 0.5 . 1 . 1999 . . 209 THR CA . 25080 1 423 . 1 1 214 214 THR N N 15 113.837 0.1 . 1 . 1742 . . 209 THR N . 25080 1 424 . 1 1 215 215 LEU H H 1 7.005 0.01 . 1 . 1604 . . 210 LEU H . 25080 1 425 . 1 1 215 215 LEU CA C 13 59.005 0.5 . 1 . 2000 . . 210 LEU CA . 25080 1 426 . 1 1 215 215 LEU N N 15 121.500 0.1 . 1 . 1605 . . 210 LEU N . 25080 1 427 . 1 1 216 216 GLU H H 1 7.978 0.01 . 1 . 1321 . . 211 GLU H . 25080 1 428 . 1 1 216 216 GLU N N 15 116.640 0.1 . 1 . 1322 . . 211 GLU N . 25080 1 429 . 1 1 217 217 GLN H H 1 8.160 0.01 . 1 . 1469 . . 212 GLN H . 25080 1 430 . 1 1 217 217 GLN N N 15 117.978 0.1 . 1 . 1470 . . 212 GLN N . 25080 1 431 . 1 1 218 218 ALA H H 1 8.387 0.01 . 1 . 1485 . . 213 ALA H . 25080 1 432 . 1 1 218 218 ALA CA C 13 55.231 0.5 . 1 . 2001 . . 213 ALA CA . 25080 1 433 . 1 1 218 218 ALA N N 15 124.473 0.1 . 1 . 1486 . . 213 ALA N . 25080 1 434 . 1 1 219 219 VAL H H 1 8.317 0.01 . 1 . 1323 . . 214 VAL H . 25080 1 435 . 1 1 219 219 VAL CA C 13 67.226 0.5 . 1 . 2002 . . 214 VAL CA . 25080 1 436 . 1 1 219 219 VAL N N 15 119.593 0.1 . 1 . 1324 . . 214 VAL N . 25080 1 437 . 1 1 220 220 LYS H H 1 7.849 0.01 . 1 . 1602 . . 215 LYS H . 25080 1 438 . 1 1 220 220 LYS CA C 13 60.111 0.5 . 1 . 2003 . . 215 LYS CA . 25080 1 439 . 1 1 220 220 LYS N N 15 120.532 0.1 . 1 . 1603 . . 215 LYS N . 25080 1 440 . 1 1 221 221 GLY H H 1 8.226 0.01 . 1 . 1465 . . 216 GLY H . 25080 1 441 . 1 1 221 221 GLY CA C 13 46.680 0.5 . 1 . 2004 . . 216 GLY CA . 25080 1 442 . 1 1 221 221 GLY N N 15 105.935 0.1 . 1 . 1466 . . 216 GLY N . 25080 1 443 . 1 1 222 222 LEU H H 1 8.069 0.01 . 1 . 1273 . . 217 LEU H . 25080 1 444 . 1 1 222 222 LEU CA C 13 58.198 0.5 . 1 . 2005 . . 217 LEU CA . 25080 1 445 . 1 1 222 222 LEU N N 15 123.878 0.1 . 1 . 1274 . . 217 LEU N . 25080 1 446 . 1 1 223 223 ASN H H 1 8.243 0.01 . 1 . 1359 . . 218 ASN H . 25080 1 447 . 1 1 223 223 ASN CA C 13 56.098 0.5 . 1 . 2006 . . 218 ASN CA . 25080 1 448 . 1 1 223 223 ASN N N 15 118.804 0.1 . 1 . 1360 . . 218 ASN N . 25080 1 449 . 1 1 224 224 GLU H H 1 8.306 0.01 . 1 . 1507 . . 219 GLU H . 25080 1 450 . 1 1 224 224 GLU CA C 13 58.220 0.5 . 1 . 1946 . . 219 GLU CA . 25080 1 451 . 1 1 224 224 GLU N N 15 118.795 0.1 . 1 . 1508 . . 219 GLU N . 25080 1 452 . 1 1 225 225 SER H H 1 7.758 0.01 . 1 . 1589 . . 220 SER H . 25080 1 453 . 1 1 225 225 SER CA C 13 60.201 0.5 . 1 . 1947 . . 220 SER CA . 25080 1 454 . 1 1 225 225 SER N N 15 114.829 0.1 . 1 . 1590 . . 220 SER N . 25080 1 455 . 1 1 226 226 LYS H H 1 7.590 0.01 . 1 . 1563 . . 221 LYS H . 25080 1 456 . 1 1 226 226 LYS CA C 13 56.152 0.5 . 1 . 2007 . . 221 LYS CA . 25080 1 457 . 1 1 226 226 LYS N N 15 121.016 0.1 . 1 . 1564 . . 221 LYS N . 25080 1 458 . 1 1 227 227 LYS H H 1 7.814 0.01 . 1 . 1509 . . 222 LYS H . 25080 1 459 . 1 1 227 227 LYS CA C 13 54.677 0.5 . 1 . 2008 . . 222 LYS CA . 25080 1 460 . 1 1 227 227 LYS N N 15 122.627 0.1 . 1 . 1510 . . 222 LYS N . 25080 1 461 . 1 1 228 228 PRO CA C 13 63.366 0.5 . 1 . 2009 . . 223 PRO CA . 25080 1 462 . 1 1 229 229 SER H H 1 8.325 0.01 . 1 . 1475 . . 224 SER H . 25080 1 463 . 1 1 229 229 SER CA C 13 58.459 0.5 . 1 . 2010 . . 224 SER CA . 25080 1 464 . 1 1 229 229 SER N N 15 116.594 0.1 . 1 . 1476 . . 224 SER N . 25080 1 465 . 1 1 230 230 LYS H H 1 8.135 0.01 . 1 . 1737 . . 225 LYS H . 25080 1 466 . 1 1 230 230 LYS CA C 13 54.211 0.5 . 1 . 2011 . . 225 LYS CA . 25080 1 467 . 1 1 230 230 LYS N N 15 123.724 0.1 . 1 . 1738 . . 225 LYS N . 25080 1 468 . 1 1 231 231 PRO CA C 13 63.437 0.5 . 1 . 2012 . . 226 PRO CA . 25080 1 469 . 1 1 232 232 SER H H 1 8.300 0.01 . 1 . 1255 . . 227 SER H . 25080 1 470 . 1 1 232 232 SER CA C 13 58.423 0.5 . 1 . 2013 . . 227 SER CA . 25080 1 471 . 1 1 232 232 SER N N 15 116.332 0.1 . 1 . 1256 . . 227 SER N . 25080 1 472 . 1 1 233 233 ASN H H 1 7.926 0.01 . 1 . 1373 . . 228 ASN H . 25080 1 473 . 1 1 233 233 ASN CA C 13 55.061 0.5 . 1 . 2014 . . 228 ASN CA . 25080 1 474 . 1 1 233 233 ASN N N 15 125.632 0.1 . 1 . 1374 . . 228 ASN N . 25080 1 stop_ save_