data_25063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25063 _Entry.Title ; The backbone chemical shift assignments of [ZnZn]-IMP-1 metallo-beta-lactamase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-02 _Entry.Accession_date 2014-07-02 _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 [ZnZn]-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. . 25063 2 Gottfried Otting G. . . 25063 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' . 25063 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' 25063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 25063 '13C chemical shifts' 555 25063 '15N chemical shifts' 196 25063 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 2014-07-02 update author 'update entry citation' 25063 1 . . 2014-08-26 2014-07-02 original author 'original release' 25063 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25080 'The chemical shift assignments of [FeZn]-IMP-1 metallo-beta-lactamase.' 25063 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25063 _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. . 25063 1 2 Paul Carr P. D. . 25063 1 3 Choy-Theng Loh C. . . 25063 1 4 Colin Jackson C. J . 25063 1 5 Gottfried Otting G. . . 25063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25063 _Assembly.ID 1 _Assembly.Name [ZnZn]-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 no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 25747 _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 'Peptide included an N-terminal expression tag (MASMTG), and lacked the transport peptide' 25063 1 2 Zn1 2 $entity_ZN A . no na no no . 'Metal Co-Factor' 'Zinc ion bound by His77, His79, and His139' 25063 1 3 Zn2 2 $entity_ZN A . no na no no . 'Metal Co-Factor' 'Zinc ion bound by Asp81, Cys158, His197' 25063 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 Zn1 2 ZN 1 1 ZN . IMP-1 77 HIS ND1 . Zn1 1 ZN ZN 25063 1 2 coordination single . 1 IMP-1 1 HIS 84 84 NE2 . 2 Zn1 2 ZN 1 1 ZN . IMP-1 79 HIS NE2 . Zn1 1 ZN ZN 25063 1 3 coordination single . 1 IMP-1 1 HIS 144 144 NE2 . 2 Zn1 2 ZN 1 1 ZN . IMP-1 139 HIS NE2 . Zn1 1 ZN ZN 25063 1 4 coordination single . 1 IMP-1 1 ASP 86 86 OD2 . 3 Zn2 2 ZN 1 1 ZN . IMP-1 81 ASP OD2 . Zn2 1 ZN ZN 25063 1 5 coordination single . 1 IMP-1 1 CYS 163 163 SG . 3 Zn2 2 ZN 1 1 ZN . IMP-1 158 CYS SG . Zn2 1 ZN ZN 25063 1 6 coordination single . 1 IMP-1 1 HIS 202 202 NE2 . 3 Zn2 2 ZN 1 1 ZN . IMP-1 197 HIS NE2 . Zn2 1 ZN ZN 25063 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 . . 25063 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' 25063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IMP-1 _Entity.Sf_category entity _Entity.Sf_framecode IMP-1 _Entity.Entry_ID 25063 _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 . . . . . . . . . . . . . . 25063 1 2 no BMRB 25080 . IMP-1 . . . . . 100.00 233 100.00 100.00 7.67e-166 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 1 17 no DBJ BAA06111 . "metallo beta-lactamase [Klebsiella pneumoniae]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 18 no DBJ BAA08930 . "metallo-beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 19 no DBJ BAA23768 . "extended-spectrum B-lactamase [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 20 no DBJ BAA77393 . "bate-Lactamase [Shigella flexneri]" . . . . . 99.14 246 97.40 97.84 1.32e-159 . . . . 25063 1 21 no DBJ BAB15941 . "metallo-beta lactamase [Serratia marcescens]" . . . . . 99.14 246 97.84 98.27 9.99e-161 . . . . 25063 1 22 no EMBL CAA11471 . "bla-imp [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 23 no EMBL CAA67040 . "beta-lactamase [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 24 no EMBL CAG26809 . "metallo-beta-lactamase IMP-1 [Acinetobacter baumannii]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 25 no EMBL CAK55556 . "metallo-beta-lactamase IMP-1 [Pseudomonas putida]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 26 no EMBL CAK55562 . "metallo-beta-lactamase IMP-1 [Acinetobacter baumannii]" . . . . . 99.14 246 97.40 98.27 1.41e-159 . . . . 25063 1 27 no GB AAB30289 . "metallo beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 28 no GB AAL10407 . "IMP-1 metallo-beta-lactamase [Serratia marcescens]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 29 no GB AAL17637 . "beta-lactamase IMP-1 [Acinetobacter sp. A1411]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 30 no GB AAN87168 . "metallo-beta-lactamase IMP-1 [Pseudomonas aeruginosa]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 1 31 no GB AAP04478 . "metallo-beta-lactamase IMP-1 [Pseudomonas putida]" . . . . . 99.14 246 98.27 98.70 1.20e-161 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 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 . . . . 25063 1 36 no REF WP_057694208 . "subclass B1 metallo-beta-lactamase, partial [Acinetobacter baumannii]" . . . . . 85.84 200 100.00 100.00 6.89e-140 . . . . 25063 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 . . . . 25063 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'beta-lactam hydrolysis' 25063 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 25063 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 . 25063 1 2 -3 ALA . 25063 1 3 -2 SER . 25063 1 4 -1 MET . 25063 1 5 0 THR . 25063 1 6 1 GLY . 25063 1 7 2 GLU . 25063 1 8 3 SER . 25063 1 9 4 LEU . 25063 1 10 5 PRO . 25063 1 11 6 ASP . 25063 1 12 7 LEU . 25063 1 13 8 LYS . 25063 1 14 9 ILE . 25063 1 15 10 GLU . 25063 1 16 11 LYS . 25063 1 17 12 LEU . 25063 1 18 13 ASP . 25063 1 19 14 GLU . 25063 1 20 15 GLY . 25063 1 21 16 VAL . 25063 1 22 17 TYR . 25063 1 23 18 VAL . 25063 1 24 19 HIS . 25063 1 25 20 THR . 25063 1 26 21 SER . 25063 1 27 22 PHE . 25063 1 28 23 GLU . 25063 1 29 24 GLU . 25063 1 30 25 VAL . 25063 1 31 26 ASN . 25063 1 32 27 GLY . 25063 1 33 28 TRP . 25063 1 34 29 GLY . 25063 1 35 30 VAL . 25063 1 36 31 VAL . 25063 1 37 32 PRO . 25063 1 38 33 LYS . 25063 1 39 34 HIS . 25063 1 40 35 GLY . 25063 1 41 36 LEU . 25063 1 42 37 VAL . 25063 1 43 38 VAL . 25063 1 44 39 LEU . 25063 1 45 40 VAL . 25063 1 46 41 ASN . 25063 1 47 42 ALA . 25063 1 48 43 GLU . 25063 1 49 44 ALA . 25063 1 50 45 TYR . 25063 1 51 46 LEU . 25063 1 52 47 ILE . 25063 1 53 48 ASP . 25063 1 54 49 THR . 25063 1 55 50 PRO . 25063 1 56 51 PHE . 25063 1 57 52 THR . 25063 1 58 53 ALA . 25063 1 59 54 LYS . 25063 1 60 55 ASP . 25063 1 61 56 THR . 25063 1 62 57 GLU . 25063 1 63 58 LYS . 25063 1 64 59 LEU . 25063 1 65 60 VAL . 25063 1 66 61 THR . 25063 1 67 62 TRP . 25063 1 68 63 PHE . 25063 1 69 64 VAL . 25063 1 70 65 GLU . 25063 1 71 66 ARG . 25063 1 72 67 GLY . 25063 1 73 68 TYR . 25063 1 74 69 LYS . 25063 1 75 70 ILE . 25063 1 76 71 LYS . 25063 1 77 72 GLY . 25063 1 78 73 SER . 25063 1 79 74 ILE . 25063 1 80 75 SER . 25063 1 81 76 SER . 25063 1 82 77 HIS . 25063 1 83 78 PHE . 25063 1 84 79 HIS . 25063 1 85 80 SER . 25063 1 86 81 ASP . 25063 1 87 82 SER . 25063 1 88 83 THR . 25063 1 89 84 GLY . 25063 1 90 85 GLY . 25063 1 91 86 ILE . 25063 1 92 87 GLU . 25063 1 93 88 TRP . 25063 1 94 89 LEU . 25063 1 95 90 ASN . 25063 1 96 91 SER . 25063 1 97 92 ARG . 25063 1 98 93 SER . 25063 1 99 94 ILE . 25063 1 100 95 PRO . 25063 1 101 96 THR . 25063 1 102 97 TYR . 25063 1 103 98 ALA . 25063 1 104 99 SER . 25063 1 105 100 GLU . 25063 1 106 101 LEU . 25063 1 107 102 THR . 25063 1 108 103 ASN . 25063 1 109 104 GLU . 25063 1 110 105 LEU . 25063 1 111 106 LEU . 25063 1 112 107 LYS . 25063 1 113 108 LYS . 25063 1 114 109 ASP . 25063 1 115 110 GLY . 25063 1 116 111 LYS . 25063 1 117 112 VAL . 25063 1 118 113 GLN . 25063 1 119 114 ALA . 25063 1 120 115 THR . 25063 1 121 116 ASN . 25063 1 122 117 SER . 25063 1 123 118 PHE . 25063 1 124 119 SER . 25063 1 125 120 GLY . 25063 1 126 121 VAL . 25063 1 127 122 ASN . 25063 1 128 123 TYR . 25063 1 129 124 TRP . 25063 1 130 125 LEU . 25063 1 131 126 VAL . 25063 1 132 127 LYS . 25063 1 133 128 ASN . 25063 1 134 129 LYS . 25063 1 135 130 ILE . 25063 1 136 131 GLU . 25063 1 137 132 VAL . 25063 1 138 133 PHE . 25063 1 139 134 TYR . 25063 1 140 135 PRO . 25063 1 141 136 GLY . 25063 1 142 137 PRO . 25063 1 143 138 GLY . 25063 1 144 139 HIS . 25063 1 145 140 THR . 25063 1 146 141 PRO . 25063 1 147 142 ASP . 25063 1 148 143 ASN . 25063 1 149 144 VAL . 25063 1 150 145 VAL . 25063 1 151 146 VAL . 25063 1 152 147 TRP . 25063 1 153 148 LEU . 25063 1 154 149 PRO . 25063 1 155 150 GLU . 25063 1 156 151 ARG . 25063 1 157 152 LYS . 25063 1 158 153 ILE . 25063 1 159 154 LEU . 25063 1 160 155 PHE . 25063 1 161 156 GLY . 25063 1 162 157 GLY . 25063 1 163 158 CYS . 25063 1 164 159 PHE . 25063 1 165 160 ILE . 25063 1 166 161 LYS . 25063 1 167 162 PRO . 25063 1 168 163 TYR . 25063 1 169 164 GLY . 25063 1 170 165 LEU . 25063 1 171 166 GLY . 25063 1 172 167 ASN . 25063 1 173 168 LEU . 25063 1 174 169 GLY . 25063 1 175 170 ASP . 25063 1 176 171 ALA . 25063 1 177 172 ASN . 25063 1 178 173 ILE . 25063 1 179 174 GLU . 25063 1 180 175 ALA . 25063 1 181 176 TRP . 25063 1 182 177 PRO . 25063 1 183 178 LYS . 25063 1 184 179 SER . 25063 1 185 180 ALA . 25063 1 186 181 LYS . 25063 1 187 182 LEU . 25063 1 188 183 LEU . 25063 1 189 184 LYS . 25063 1 190 185 SER . 25063 1 191 186 LYS . 25063 1 192 187 TYR . 25063 1 193 188 GLY . 25063 1 194 189 LYS . 25063 1 195 190 ALA . 25063 1 196 191 LYS . 25063 1 197 192 LEU . 25063 1 198 193 VAL . 25063 1 199 194 VAL . 25063 1 200 195 PRO . 25063 1 201 196 SER . 25063 1 202 197 HIS . 25063 1 203 198 SER . 25063 1 204 199 GLU . 25063 1 205 200 VAL . 25063 1 206 201 GLY . 25063 1 207 202 ASP . 25063 1 208 203 ALA . 25063 1 209 204 SER . 25063 1 210 205 LEU . 25063 1 211 206 LEU . 25063 1 212 207 LYS . 25063 1 213 208 LEU . 25063 1 214 209 THR . 25063 1 215 210 LEU . 25063 1 216 211 GLU . 25063 1 217 212 GLN . 25063 1 218 213 ALA . 25063 1 219 214 VAL . 25063 1 220 215 LYS . 25063 1 221 216 GLY . 25063 1 222 217 LEU . 25063 1 223 218 ASN . 25063 1 224 219 GLU . 25063 1 225 220 SER . 25063 1 226 221 LYS . 25063 1 227 222 LYS . 25063 1 228 223 PRO . 25063 1 229 224 SER . 25063 1 230 225 LYS . 25063 1 231 226 PRO . 25063 1 232 227 SER . 25063 1 233 228 ASN . 25063 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 25063 1 . ALA 2 2 25063 1 . SER 3 3 25063 1 . MET 4 4 25063 1 . THR 5 5 25063 1 . GLY 6 6 25063 1 . GLU 7 7 25063 1 . SER 8 8 25063 1 . LEU 9 9 25063 1 . PRO 10 10 25063 1 . ASP 11 11 25063 1 . LEU 12 12 25063 1 . LYS 13 13 25063 1 . ILE 14 14 25063 1 . GLU 15 15 25063 1 . LYS 16 16 25063 1 . LEU 17 17 25063 1 . ASP 18 18 25063 1 . GLU 19 19 25063 1 . GLY 20 20 25063 1 . VAL 21 21 25063 1 . TYR 22 22 25063 1 . VAL 23 23 25063 1 . HIS 24 24 25063 1 . THR 25 25 25063 1 . SER 26 26 25063 1 . PHE 27 27 25063 1 . GLU 28 28 25063 1 . GLU 29 29 25063 1 . VAL 30 30 25063 1 . ASN 31 31 25063 1 . GLY 32 32 25063 1 . TRP 33 33 25063 1 . GLY 34 34 25063 1 . VAL 35 35 25063 1 . VAL 36 36 25063 1 . PRO 37 37 25063 1 . LYS 38 38 25063 1 . HIS 39 39 25063 1 . GLY 40 40 25063 1 . LEU 41 41 25063 1 . VAL 42 42 25063 1 . VAL 43 43 25063 1 . LEU 44 44 25063 1 . VAL 45 45 25063 1 . ASN 46 46 25063 1 . ALA 47 47 25063 1 . GLU 48 48 25063 1 . ALA 49 49 25063 1 . TYR 50 50 25063 1 . LEU 51 51 25063 1 . ILE 52 52 25063 1 . ASP 53 53 25063 1 . THR 54 54 25063 1 . PRO 55 55 25063 1 . PHE 56 56 25063 1 . THR 57 57 25063 1 . ALA 58 58 25063 1 . LYS 59 59 25063 1 . ASP 60 60 25063 1 . THR 61 61 25063 1 . GLU 62 62 25063 1 . LYS 63 63 25063 1 . LEU 64 64 25063 1 . VAL 65 65 25063 1 . THR 66 66 25063 1 . TRP 67 67 25063 1 . PHE 68 68 25063 1 . VAL 69 69 25063 1 . GLU 70 70 25063 1 . ARG 71 71 25063 1 . GLY 72 72 25063 1 . TYR 73 73 25063 1 . LYS 74 74 25063 1 . ILE 75 75 25063 1 . LYS 76 76 25063 1 . GLY 77 77 25063 1 . SER 78 78 25063 1 . ILE 79 79 25063 1 . SER 80 80 25063 1 . SER 81 81 25063 1 . HIS 82 82 25063 1 . PHE 83 83 25063 1 . HIS 84 84 25063 1 . SER 85 85 25063 1 . ASP 86 86 25063 1 . SER 87 87 25063 1 . THR 88 88 25063 1 . GLY 89 89 25063 1 . GLY 90 90 25063 1 . ILE 91 91 25063 1 . GLU 92 92 25063 1 . TRP 93 93 25063 1 . LEU 94 94 25063 1 . ASN 95 95 25063 1 . SER 96 96 25063 1 . ARG 97 97 25063 1 . SER 98 98 25063 1 . ILE 99 99 25063 1 . PRO 100 100 25063 1 . THR 101 101 25063 1 . TYR 102 102 25063 1 . ALA 103 103 25063 1 . SER 104 104 25063 1 . GLU 105 105 25063 1 . LEU 106 106 25063 1 . THR 107 107 25063 1 . ASN 108 108 25063 1 . GLU 109 109 25063 1 . LEU 110 110 25063 1 . LEU 111 111 25063 1 . LYS 112 112 25063 1 . LYS 113 113 25063 1 . ASP 114 114 25063 1 . GLY 115 115 25063 1 . LYS 116 116 25063 1 . VAL 117 117 25063 1 . GLN 118 118 25063 1 . ALA 119 119 25063 1 . THR 120 120 25063 1 . ASN 121 121 25063 1 . SER 122 122 25063 1 . PHE 123 123 25063 1 . SER 124 124 25063 1 . GLY 125 125 25063 1 . VAL 126 126 25063 1 . ASN 127 127 25063 1 . TYR 128 128 25063 1 . TRP 129 129 25063 1 . LEU 130 130 25063 1 . VAL 131 131 25063 1 . LYS 132 132 25063 1 . ASN 133 133 25063 1 . LYS 134 134 25063 1 . ILE 135 135 25063 1 . GLU 136 136 25063 1 . VAL 137 137 25063 1 . PHE 138 138 25063 1 . TYR 139 139 25063 1 . PRO 140 140 25063 1 . GLY 141 141 25063 1 . PRO 142 142 25063 1 . GLY 143 143 25063 1 . HIS 144 144 25063 1 . THR 145 145 25063 1 . PRO 146 146 25063 1 . ASP 147 147 25063 1 . ASN 148 148 25063 1 . VAL 149 149 25063 1 . VAL 150 150 25063 1 . VAL 151 151 25063 1 . TRP 152 152 25063 1 . LEU 153 153 25063 1 . PRO 154 154 25063 1 . GLU 155 155 25063 1 . ARG 156 156 25063 1 . LYS 157 157 25063 1 . ILE 158 158 25063 1 . LEU 159 159 25063 1 . PHE 160 160 25063 1 . GLY 161 161 25063 1 . GLY 162 162 25063 1 . CYS 163 163 25063 1 . PHE 164 164 25063 1 . ILE 165 165 25063 1 . LYS 166 166 25063 1 . PRO 167 167 25063 1 . TYR 168 168 25063 1 . GLY 169 169 25063 1 . LEU 170 170 25063 1 . GLY 171 171 25063 1 . ASN 172 172 25063 1 . LEU 173 173 25063 1 . GLY 174 174 25063 1 . ASP 175 175 25063 1 . ALA 176 176 25063 1 . ASN 177 177 25063 1 . ILE 178 178 25063 1 . GLU 179 179 25063 1 . ALA 180 180 25063 1 . TRP 181 181 25063 1 . PRO 182 182 25063 1 . LYS 183 183 25063 1 . SER 184 184 25063 1 . ALA 185 185 25063 1 . LYS 186 186 25063 1 . LEU 187 187 25063 1 . LEU 188 188 25063 1 . LYS 189 189 25063 1 . SER 190 190 25063 1 . LYS 191 191 25063 1 . TYR 192 192 25063 1 . GLY 193 193 25063 1 . LYS 194 194 25063 1 . ALA 195 195 25063 1 . LYS 196 196 25063 1 . LEU 197 197 25063 1 . VAL 198 198 25063 1 . VAL 199 199 25063 1 . PRO 200 200 25063 1 . SER 201 201 25063 1 . HIS 202 202 25063 1 . SER 203 203 25063 1 . GLU 204 204 25063 1 . VAL 205 205 25063 1 . GLY 206 206 25063 1 . ASP 207 207 25063 1 . ALA 208 208 25063 1 . SER 209 209 25063 1 . LEU 210 210 25063 1 . LEU 211 211 25063 1 . LYS 212 212 25063 1 . LEU 213 213 25063 1 . THR 214 214 25063 1 . LEU 215 215 25063 1 . GLU 216 216 25063 1 . GLN 217 217 25063 1 . ALA 218 218 25063 1 . VAL 219 219 25063 1 . LYS 220 220 25063 1 . GLY 221 221 25063 1 . LEU 222 222 25063 1 . ASN 223 223 25063 1 . GLU 224 224 25063 1 . SER 225 225 25063 1 . LYS 226 226 25063 1 . LYS 227 227 25063 1 . PRO 228 228 25063 1 . SER 229 229 25063 1 . LYS 230 230 25063 1 . PRO 231 231 25063 1 . SER 232 232 25063 1 . ASN 233 233 25063 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25063 _Entity.ID 2 _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 2 _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 25063 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 25063 2 ZN 'Three letter code' 25063 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 ZN $chem_comp_ZN 25063 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25063 _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 . . . . 25063 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 25063 _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 . . . . . . 25063 1 2 1 $IMP-1 . 'cell free synthesis' 'E. coli - cell free' . . . . . BL21(DE3) . . . . . . . . . . . . . . . pETMCSIII . . . . . . 25063 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 25063 _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 25063 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25063 ZN [Zn++] SMILES CACTVS 3.341 25063 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25063 ZN [Zn+2] SMILES ACDLabs 10.04 25063 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25063 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25063 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 25063 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25063 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 . 25063 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ZnZN-IMP-1_in_vivo _Sample.Sf_category sample _Sample.Sf_framecode ZnZN-IMP-1_in_vivo _Sample.Entry_ID 25063 _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 $IMP-1 . . 0.4 . . mM . . . . 25063 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25063 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25063 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25063 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25063 1 stop_ save_ save_ZnZn-IMP-1_cell_free _Sample.Sf_category sample _Sample.Sf_framecode ZnZn-IMP-1_cell_free _Sample.Entry_ID 25063 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Recombinant uniformly 2H/13C/15N-labelled protein produced using cell-free protein synthesis' _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; U-2H]' . . 1 $IMP-1 . . 0.4 . . mM . . . . 25063 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25063 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25063 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25063 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25063 2 stop_ save_ ####################### # Sample conditions # ####################### save_IMP1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode IMP1 _Sample_condition_list.Entry_ID 25063 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.120 . M 25063 1 pH 6.500 . pH 25063 1 pressure 1.000 . atm 25063 1 temperature 310.000 . K 25063 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25063 _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 25063 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum display' 25063 1 'Spectrum analysis' 25063 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 25063 _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 25063 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Acquisition' 25063 2 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 25063 _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/ 25063 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum display' 25063 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 25063 _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/ 25063 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 25063 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 25063 _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 25063 _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' . . 25063 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 25063 _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 25063 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 25063 _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 $ZnZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $ZnZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 3 '3D HNCACB' no . . . . . . . . . . 1 $ZnZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 4 '3D TROSY-HNCA' no . . . . . . . . . . 2 $ZnZn-IMP-1_cell_free isotropic 150 uL 1 $IMP1 0 . '5mm Shigemi' 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 5 '3D TROSY-HNCO' no . . . . . . . . . . 2 $ZnZn-IMP-1_cell_free isotropic 150 uL 1 $IMP1 0 . '5mm Shigemi' 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 6 '3D TROSY-HNCACB' no . . . . . . . . . . 2 $ZnZn-IMP-1_cell_free isotropic 150 uL 1 $IMP1 0 . '5mm Shigemi' 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 7 '3D TROSY-HNCACO' no . . . . . . . . . . 2 $ZnZn-IMP-1_cell_free isotropic 150 uL 1 $IMP1 0 . '5mm Shigemi' 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 8 '2D TROSY-[1H-15N]' no . . . . . . . . . . 2 $ZnZn-IMP-1_cell_free isotropic 150 uL 1 $IMP1 0 . '5mm Shigemi' 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $ZnZN-IMP-1_in_vivo isotropic 550 uL 1 $IMP1 0 . 5mm 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 25063 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 25063 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'TROSY-type data was corrected to reference non-trosy shifts (approximately H:+0.048, N:-0.428, C:+0.372 ppm)' 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 direct 1 . . . . . . . . . 25063 1 C 13 HDO H . . . . ppm 4.615 internal indirect 0.25144953 . . . . . . . . . 25063 1 N 15 HDO H . . . . ppm 4.615 internal indirect 0.101329118 . . . . . . . . . 25063 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 25063 _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 $ZnZN-IMP-1_in_vivo isotropic 25063 1 2 '3D CBCA(CO)NH' 1 $ZnZN-IMP-1_in_vivo isotropic 25063 1 3 '3D HNCACB' 1 $ZnZN-IMP-1_in_vivo isotropic 25063 1 4 '3D TROSY-HNCA' 2 $ZnZn-IMP-1_cell_free isotropic 25063 1 5 '3D TROSY-HNCO' 2 $ZnZn-IMP-1_cell_free isotropic 25063 1 6 '3D TROSY-HNCACB' 2 $ZnZn-IMP-1_cell_free isotropic 25063 1 7 '3D TROSY-HNCACO' 2 $ZnZn-IMP-1_cell_free isotropic 25063 1 8 '2D TROSY-[1H-15N]' 2 $ZnZn-IMP-1_cell_free isotropic 25063 1 9 '2D 1H-15N HSQC' 1 $ZnZN-IMP-1_in_vivo isotropic 25063 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 . . 25063 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 H H 1 8.569 0.01 . 1 . 2713 . . -1 MET H . 25063 1 2 . 1 1 4 4 MET C C 13 176.865 0.1 . 1 . 2201 . . -1 MET C . 25063 1 3 . 1 1 4 4 MET N N 15 122.524 0.2 . 1 . 2712 . . -1 MET N . 25063 1 4 . 1 1 5 5 THR H H 1 8.073 0.01 . 1 . 2695 . . 0 THR H . 25063 1 5 . 1 1 5 5 THR C C 13 175.555 0.1 . 1 . 2696 . . 0 THR C . 25063 1 6 . 1 1 5 5 THR N N 15 113.731 0.2 . 1 . 2694 . . 0 THR N . 25063 1 7 . 1 1 6 6 GLY H H 1 8.241 0.01 . 1 . 2965 . . 1 GLY H . 25063 1 8 . 1 1 6 6 GLY C C 13 174.486 0.1 . 1 . 2964 . . 1 GLY C . 25063 1 9 . 1 1 6 6 GLY CA C 13 45.396 0.1 . 1 . 2966 . . 1 GLY CA . 25063 1 10 . 1 1 6 6 GLY N N 15 110.966 0.2 . 1 . 2963 . . 1 GLY N . 25063 1 11 . 1 1 7 7 GLU H H 1 8.075 0.01 . 1 . 3031 . . 2 GLU H . 25063 1 12 . 1 1 7 7 GLU C C 13 176.799 0.1 . 1 . 3033 . . 2 GLU C . 25063 1 13 . 1 1 7 7 GLU CA C 13 56.368 0.1 . 1 . 3030 . . 2 GLU CA . 25063 1 14 . 1 1 7 7 GLU CB C 13 30.072 0.4 . 1 . 3032 . . 2 GLU CB . 25063 1 15 . 1 1 7 7 GLU N N 15 120.311 0.2 . 1 . 3029 . . 2 GLU N . 25063 1 16 . 1 1 8 8 SER H H 1 8.158 0.01 . 1 . 3245 . . 3 SER H . 25063 1 17 . 1 1 8 8 SER C C 13 174.285 0.1 . 1 . 3247 . . 3 SER C . 25063 1 18 . 1 1 8 8 SER CA C 13 58.121 0.1 . 1 . 3244 . . 3 SER CA . 25063 1 19 . 1 1 8 8 SER CB C 13 63.655 0.4 . 1 . 3246 . . 3 SER CB . 25063 1 20 . 1 1 8 8 SER N N 15 116.393 0.2 . 1 . 3243 . . 3 SER N . 25063 1 21 . 1 1 9 9 LEU H H 1 8.028 0.01 . 1 . 3298 . . 4 LEU H . 25063 1 22 . 1 1 9 9 LEU C C 13 175.127 0.1 . 1 . 3299 . . 4 LEU C . 25063 1 23 . 1 1 9 9 LEU CA C 13 52.928 0.1 . 1 . 3296 . . 4 LEU CA . 25063 1 24 . 1 1 9 9 LEU CB C 13 41.471 0.4 . 1 . 3297 . . 4 LEU CB . 25063 1 25 . 1 1 9 9 LEU N N 15 125.085 0.2 . 1 . 3295 . . 4 LEU N . 25063 1 26 . 1 1 10 10 PRO C C 13 175.472 0.1 . 1 . 2467 . . 5 PRO C . 25063 1 27 . 1 1 10 10 PRO CA C 13 62.349 0.1 . 1 . 2469 . . 5 PRO CA . 25063 1 28 . 1 1 10 10 PRO CB C 13 30.493 0.4 . 1 . 2468 . . 5 PRO CB . 25063 1 29 . 1 1 11 11 ASP H H 1 7.661 0.01 . 1 . 2762 . . 6 ASP H . 25063 1 30 . 1 1 11 11 ASP C C 13 175.656 0.1 . 1 . 2761 . . 6 ASP C . 25063 1 31 . 1 1 11 11 ASP CA C 13 53.640 0.1 . 1 . 2764 . . 6 ASP CA . 25063 1 32 . 1 1 11 11 ASP CB C 13 42.243 0.4 . 1 . 2763 . . 6 ASP CB . 25063 1 33 . 1 1 11 11 ASP N N 15 119.415 0.2 . 1 . 2760 . . 6 ASP N . 25063 1 34 . 1 1 12 12 LEU H H 1 7.946 0.01 . 1 . 2686 . . 7 LEU H . 25063 1 35 . 1 1 12 12 LEU C C 13 176.778 0.1 . 1 . 2688 . . 7 LEU C . 25063 1 36 . 1 1 12 12 LEU CA C 13 55.860 0.1 . 1 . 2685 . . 7 LEU CA . 25063 1 37 . 1 1 12 12 LEU CB C 13 42.569 0.4 . 1 . 2687 . . 7 LEU CB . 25063 1 38 . 1 1 12 12 LEU N N 15 120.175 0.2 . 1 . 2684 . . 7 LEU N . 25063 1 39 . 1 1 13 13 LYS H H 1 9.009 0.01 . 1 . 3324 . . 8 LYS H . 25063 1 40 . 1 1 13 13 LYS C C 13 175.654 0.1 . 1 . 3322 . . 8 LYS C . 25063 1 41 . 1 1 13 13 LYS CA C 13 54.725 0.1 . 1 . 3325 . . 8 LYS CA . 25063 1 42 . 1 1 13 13 LYS CB C 13 35.336 0.4 . 1 . 3323 . . 8 LYS CB . 25063 1 43 . 1 1 13 13 LYS N N 15 127.879 0.2 . 1 . 3321 . . 8 LYS N . 25063 1 44 . 1 1 14 14 ILE H H 1 8.125 0.01 . 1 . 2732 . . 9 ILE H . 25063 1 45 . 1 1 14 14 ILE C C 13 175.647 0.1 . 1 . 2731 . . 9 ILE C . 25063 1 46 . 1 1 14 14 ILE CA C 13 61.035 0.1 . 1 . 2734 . . 9 ILE CA . 25063 1 47 . 1 1 14 14 ILE CB C 13 40.121 0.4 . 1 . 2733 . . 9 ILE CB . 25063 1 48 . 1 1 14 14 ILE N N 15 123.465 0.2 . 1 . 2730 . . 9 ILE N . 25063 1 49 . 1 1 15 15 GLU H H 1 8.728 0.01 . 1 . 2808 . . 10 GLU H . 25063 1 50 . 1 1 15 15 GLU C C 13 175.002 0.1 . 1 . 2810 . . 10 GLU C . 25063 1 51 . 1 1 15 15 GLU CA C 13 54.381 0.1 . 1 . 2807 . . 10 GLU CA . 25063 1 52 . 1 1 15 15 GLU CB C 13 34.122 0.4 . 1 . 2809 . . 10 GLU CB . 25063 1 53 . 1 1 15 15 GLU N N 15 124.678 0.2 . 1 . 2806 . . 10 GLU N . 25063 1 54 . 1 1 16 16 LYS H H 1 8.995 0.01 . 1 . 3302 . . 11 LYS H . 25063 1 55 . 1 1 16 16 LYS C C 13 175.454 0.1 . 1 . 3304 . . 11 LYS C . 25063 1 56 . 1 1 16 16 LYS CA C 13 58.133 0.1 . 1 . 3301 . . 11 LYS CA . 25063 1 57 . 1 1 16 16 LYS CB C 13 32.511 0.4 . 1 . 3303 . . 11 LYS CB . 25063 1 58 . 1 1 16 16 LYS N N 15 126.603 0.2 . 1 . 3300 . . 11 LYS N . 25063 1 59 . 1 1 17 17 LEU H H 1 8.892 0.01 . 1 . 2721 . . 12 LEU H . 25063 1 60 . 1 1 17 17 LEU C C 13 175.226 0.1 . 1 . 2722 . . 12 LEU C . 25063 1 61 . 1 1 17 17 LEU CA C 13 55.288 0.1 . 1 . 2719 . . 12 LEU CA . 25063 1 62 . 1 1 17 17 LEU CB C 13 44.537 0.4 . 1 . 2720 . . 12 LEU CB . 25063 1 63 . 1 1 17 17 LEU N N 15 129.821 0.2 . 1 . 2718 . . 12 LEU N . 25063 1 64 . 1 1 18 18 ASP H H 1 8.235 0.01 . 1 . 2782 . . 13 ASP H . 25063 1 65 . 1 1 18 18 ASP C C 13 175.375 0.1 . 1 . 2784 . . 13 ASP C . 25063 1 66 . 1 1 18 18 ASP CA C 13 51.385 0.1 . 1 . 2781 . . 13 ASP CA . 25063 1 67 . 1 1 18 18 ASP CB C 13 43.607 0.4 . 1 . 2783 . . 13 ASP CB . 25063 1 68 . 1 1 18 18 ASP N N 15 116.316 0.2 . 1 . 2780 . . 13 ASP N . 25063 1 69 . 1 1 19 19 GLU H H 1 9.164 0.01 . 1 . 2604 . . 14 GLU H . 25063 1 70 . 1 1 19 19 GLU C C 13 177.703 0.1 . 1 . 2603 . . 14 GLU C . 25063 1 71 . 1 1 19 19 GLU CA C 13 58.032 0.1 . 1 . 2606 . . 14 GLU CA . 25063 1 72 . 1 1 19 19 GLU CB C 13 28.277 0.4 . 1 . 2605 . . 14 GLU CB . 25063 1 73 . 1 1 19 19 GLU N N 15 122.088 0.2 . 1 . 2602 . . 14 GLU N . 25063 1 74 . 1 1 20 20 GLY H H 1 8.628 0.01 . 1 . 2879 . . 15 GLY H . 25063 1 75 . 1 1 20 20 GLY C C 13 173.579 0.1 . 1 . 2880 . . 15 GLY C . 25063 1 76 . 1 1 20 20 GLY CA C 13 46.477 0.1 . 1 . 2878 . . 15 GLY CA . 25063 1 77 . 1 1 20 20 GLY N N 15 113.746 0.2 . 1 . 2877 . . 15 GLY N . 25063 1 78 . 1 1 21 21 VAL H H 1 7.989 0.01 . 1 . 3338 . . 16 VAL H . 25063 1 79 . 1 1 21 21 VAL C C 13 173.951 0.1 . 1 . 3337 . . 16 VAL C . 25063 1 80 . 1 1 21 21 VAL CA C 13 61.882 0.1 . 1 . 3340 . . 16 VAL CA . 25063 1 81 . 1 1 21 21 VAL CB C 13 34.656 0.4 . 1 . 3339 . . 16 VAL CB . 25063 1 82 . 1 1 21 21 VAL N N 15 117.926 0.2 . 1 . 3336 . . 16 VAL N . 25063 1 83 . 1 1 22 22 TYR H H 1 9.457 0.01 . 1 . 3282 . . 17 TYR H . 25063 1 84 . 1 1 22 22 TYR C C 13 174.962 0.1 . 1 . 3281 . . 17 TYR C . 25063 1 85 . 1 1 22 22 TYR CA C 13 56.465 0.1 . 1 . 3284 . . 17 TYR CA . 25063 1 86 . 1 1 22 22 TYR CB C 13 41.068 0.4 . 1 . 3283 . . 17 TYR CB . 25063 1 87 . 1 1 22 22 TYR N N 15 126.923 0.2 . 1 . 3280 . . 17 TYR N . 25063 1 88 . 1 1 23 23 VAL H H 1 9.536 0.01 . 1 . 3265 . . 18 VAL H . 25063 1 89 . 1 1 23 23 VAL C C 13 176.762 0.1 . 1 . 3266 . . 18 VAL C . 25063 1 90 . 1 1 23 23 VAL CA C 13 60.004 0.1 . 1 . 3263 . . 18 VAL CA . 25063 1 91 . 1 1 23 23 VAL CB C 13 33.772 0.4 . 1 . 3264 . . 18 VAL CB . 25063 1 92 . 1 1 23 23 VAL N N 15 121.105 0.2 . 1 . 3262 . . 18 VAL N . 25063 1 93 . 1 1 24 24 HIS H H 1 8.323 0.01 . 1 . 3136 . . 19 HIS H . 25063 1 94 . 1 1 24 24 HIS C C 13 174.514 0.1 . 1 . 3137 . . 19 HIS C . 25063 1 95 . 1 1 24 24 HIS CA C 13 52.532 0.1 . 1 . 3134 . . 19 HIS CA . 25063 1 96 . 1 1 24 24 HIS CB C 13 34.874 0.4 . 1 . 3135 . . 19 HIS CB . 25063 1 97 . 1 1 24 24 HIS N N 15 126.041 0.2 . 1 . 3133 . . 19 HIS N . 25063 1 98 . 1 1 25 25 THR H H 1 9.318 0.01 . 1 . 2510 . . 20 THR H . 25063 1 99 . 1 1 25 25 THR C C 13 172.382 0.1 . 1 . 2509 . . 20 THR C . 25063 1 100 . 1 1 25 25 THR CA C 13 61.573 0.1 . 1 . 2512 . . 20 THR CA . 25063 1 101 . 1 1 25 25 THR CB C 13 70.467 0.4 . 1 . 2511 . . 20 THR CB . 25063 1 102 . 1 1 25 25 THR N N 15 120.096 0.2 . 1 . 2508 . . 20 THR N . 25063 1 103 . 1 1 26 26 SER H H 1 8.443 0.01 . 1 . 2805 . . 21 SER H . 25063 1 104 . 1 1 26 26 SER C C 13 173.023 0.1 . 1 . 1823 . . 21 SER C . 25063 1 105 . 1 1 26 26 SER CA C 13 56.044 0.1 . 1 . 2804 . . 21 SER CA . 25063 1 106 . 1 1 26 26 SER CB C 13 67.502 0.4 . 1 . 1964 . . 21 SER CB . 25063 1 107 . 1 1 26 26 SER N N 15 119.967 0.2 . 1 . 2803 . . 21 SER N . 25063 1 108 . 1 1 27 27 PHE H H 1 8.670 0.01 . 1 . 2861 . . 22 PHE H . 25063 1 109 . 1 1 27 27 PHE C C 13 174.553 0.1 . 1 . 1824 . . 22 PHE C . 25063 1 110 . 1 1 27 27 PHE CA C 13 57.562 0.1 . 1 . 2860 . . 22 PHE CA . 25063 1 111 . 1 1 27 27 PHE CB C 13 43.570 0.4 . 1 . 1821 . . 22 PHE CB . 25063 1 112 . 1 1 27 27 PHE N N 15 116.181 0.2 . 1 . 2859 . . 22 PHE N . 25063 1 113 . 1 1 28 28 GLU H H 1 7.907 0.01 . 1 . 3058 . . 23 GLU H . 25063 1 114 . 1 1 28 28 GLU CA C 13 54.555 0.1 . 1 . 3057 . . 23 GLU CA . 25063 1 115 . 1 1 28 28 GLU CB C 13 31.324 0.4 . 1 . 2203 . . 23 GLU CB . 25063 1 116 . 1 1 28 28 GLU N N 15 119.993 0.2 . 1 . 3056 . . 23 GLU N . 25063 1 117 . 1 1 29 29 GLU H H 1 8.689 0.01 . 1 . 2516 . . 24 GLU H . 25063 1 118 . 1 1 29 29 GLU C C 13 175.865 0.1 . 1 . 2517 . . 24 GLU C . 25063 1 119 . 1 1 29 29 GLU CA C 13 55.880 0.1 . 1 . 2515 . . 24 GLU CA . 25063 1 120 . 1 1 29 29 GLU CB C 13 29.801 0.4 . 1 . 1641 . . 24 GLU CB . 25063 1 121 . 1 1 29 29 GLU N N 15 124.661 0.2 . 1 . 2513 . . 24 GLU N . 25063 1 122 . 1 1 30 30 VAL H H 1 8.568 0.01 . 1 . 2575 . . 25 VAL H . 25063 1 123 . 1 1 30 30 VAL C C 13 176.657 0.1 . 1 . 2577 . . 25 VAL C . 25063 1 124 . 1 1 30 30 VAL CA C 13 61.268 0.1 . 1 . 2574 . . 25 VAL CA . 25063 1 125 . 1 1 30 30 VAL CB C 13 33.188 0.4 . 1 . 2576 . . 25 VAL CB . 25063 1 126 . 1 1 30 30 VAL N N 15 127.875 0.2 . 1 . 2573 . . 25 VAL N . 25063 1 127 . 1 1 32 32 GLY C C 13 174.398 0.1 . 1 . 2867 . . 27 GLY C . 25063 1 128 . 1 1 32 32 GLY CA C 13 45.512 0.1 . 1 . 2868 . . 27 GLY CA . 25063 1 129 . 1 1 33 33 TRP H H 1 8.213 0.01 . 1 . 2562 . . 28 TRP H . 25063 1 130 . 1 1 33 33 TRP C C 13 176.341 0.1 . 1 . 2560 . . 28 TRP C . 25063 1 131 . 1 1 33 33 TRP CA C 13 57.719 0.1 . 1 . 2563 . . 28 TRP CA . 25063 1 132 . 1 1 33 33 TRP CB C 13 31.449 0.4 . 1 . 2561 . . 28 TRP CB . 25063 1 133 . 1 1 33 33 TRP N N 15 120.283 0.2 . 1 . 2559 . . 28 TRP N . 25063 1 134 . 1 1 34 34 GLY H H 1 8.241 0.01 . 1 . 2823 . . 29 GLY H . 25063 1 135 . 1 1 34 34 GLY C C 13 173.233 0.1 . 1 . 2824 . . 29 GLY C . 25063 1 136 . 1 1 34 34 GLY CA C 13 44.673 0.1 . 1 . 2822 . . 29 GLY CA . 25063 1 137 . 1 1 34 34 GLY N N 15 108.411 0.2 . 1 . 2821 . . 29 GLY N . 25063 1 138 . 1 1 35 35 VAL H H 1 8.331 0.01 . 1 . 3016 . . 30 VAL H . 25063 1 139 . 1 1 35 35 VAL C C 13 176.614 0.1 . 1 . 1691 . . 30 VAL C . 25063 1 140 . 1 1 35 35 VAL CA C 13 63.074 0.1 . 1 . 3015 . . 30 VAL CA . 25063 1 141 . 1 1 35 35 VAL CB C 13 31.408 0.4 . 1 . 3017 . . 30 VAL CB . 25063 1 142 . 1 1 35 35 VAL N N 15 122.128 0.2 . 1 . 3014 . . 30 VAL N . 25063 1 143 . 1 1 36 36 VAL H H 1 9.065 0.01 . 1 . 3113 . . 31 VAL H . 25063 1 144 . 1 1 36 36 VAL CA C 13 58.799 0.1 . 1 . 2204 . . 31 VAL CA . 25063 1 145 . 1 1 36 36 VAL CB C 13 34.332 0.4 . 1 . 2205 . . 31 VAL CB . 25063 1 146 . 1 1 36 36 VAL N N 15 130.002 0.2 . 1 . 3112 . . 31 VAL N . 25063 1 147 . 1 1 37 37 PRO C C 13 176.933 0.1 . 1 . 2001 . . 32 PRO C . 25063 1 148 . 1 1 37 37 PRO CA C 13 61.199 0.1 . 1 . 1999 . . 32 PRO CA . 25063 1 149 . 1 1 37 37 PRO CB C 13 32.634 0.4 . 1 . 2000 . . 32 PRO CB . 25063 1 150 . 1 1 38 38 LYS H H 1 8.740 0.01 . 1 . 3229 . . 33 LYS H . 25063 1 151 . 1 1 38 38 LYS C C 13 175.722 0.1 . 1 . 1790 . . 33 LYS C . 25063 1 152 . 1 1 38 38 LYS CA C 13 53.290 0.1 . 1 . 1789 . . 33 LYS CA . 25063 1 153 . 1 1 38 38 LYS CB C 13 35.105 0.4 . 1 . 1788 . . 33 LYS CB . 25063 1 154 . 1 1 38 38 LYS N N 15 119.816 0.2 . 1 . 3228 . . 33 LYS N . 25063 1 155 . 1 1 39 39 HIS H H 1 9.830 0.01 . 1 . 2883 . . 34 HIS H . 25063 1 156 . 1 1 39 39 HIS C C 13 176.187 0.1 . 1 . 2884 . . 34 HIS C . 25063 1 157 . 1 1 39 39 HIS CA C 13 53.716 0.1 . 1 . 2882 . . 34 HIS CA . 25063 1 158 . 1 1 39 39 HIS CB C 13 29.394 0.4 . 1 . 1668 . . 34 HIS CB . 25063 1 159 . 1 1 39 39 HIS N N 15 128.747 0.2 . 1 . 2881 . . 34 HIS N . 25063 1 160 . 1 1 40 40 GLY H H 1 8.788 0.01 . 1 . 3255 . . 35 GLY H . 25063 1 161 . 1 1 40 40 GLY C C 13 172.937 0.1 . 1 . 3256 . . 35 GLY C . 25063 1 162 . 1 1 40 40 GLY CA C 13 43.033 0.1 . 1 . 3254 . . 35 GLY CA . 25063 1 163 . 1 1 40 40 GLY N N 15 112.742 0.2 . 1 . 3253 . . 35 GLY N . 25063 1 164 . 1 1 41 41 LEU H H 1 8.775 0.01 . 1 . 2853 . . 36 LEU H . 25063 1 165 . 1 1 41 41 LEU C C 13 178.323 0.1 . 1 . 2852 . . 36 LEU C . 25063 1 166 . 1 1 41 41 LEU CA C 13 52.952 0.1 . 1 . 2854 . . 36 LEU CA . 25063 1 167 . 1 1 41 41 LEU CB C 13 46.206 0.4 . 1 . 1711 . . 36 LEU CB . 25063 1 168 . 1 1 41 41 LEU N N 15 115.101 0.2 . 1 . 2851 . . 36 LEU N . 25063 1 169 . 1 1 42 42 VAL H H 1 9.147 0.01 . 1 . 3096 . . 37 VAL H . 25063 1 170 . 1 1 42 42 VAL C C 13 174.888 0.1 . 1 . 3095 . . 37 VAL C . 25063 1 171 . 1 1 42 42 VAL CA C 13 62.979 0.1 . 1 . 3098 . . 37 VAL CA . 25063 1 172 . 1 1 42 42 VAL CB C 13 33.966 0.4 . 1 . 3097 . . 37 VAL CB . 25063 1 173 . 1 1 42 42 VAL N N 15 121.179 0.2 . 1 . 3094 . . 37 VAL N . 25063 1 174 . 1 1 43 43 VAL H H 1 8.936 0.01 . 1 . 3078 . . 38 VAL H . 25063 1 175 . 1 1 43 43 VAL C C 13 174.733 0.1 . 1 . 3077 . . 38 VAL C . 25063 1 176 . 1 1 43 43 VAL CA C 13 60.381 0.1 . 1 . 3080 . . 38 VAL CA . 25063 1 177 . 1 1 43 43 VAL CB C 13 34.190 0.4 . 1 . 3079 . . 38 VAL CB . 25063 1 178 . 1 1 43 43 VAL N N 15 126.508 0.2 . 1 . 3076 . . 38 VAL N . 25063 1 179 . 1 1 44 44 LEU H H 1 8.957 0.01 . 1 . 3164 . . 39 LEU H . 25063 1 180 . 1 1 44 44 LEU C C 13 177.561 0.1 . 1 . 3163 . . 39 LEU C . 25063 1 181 . 1 1 44 44 LEU CA C 13 53.268 0.1 . 1 . 3166 . . 39 LEU CA . 25063 1 182 . 1 1 44 44 LEU CB C 13 41.240 0.4 . 1 . 3165 . . 39 LEU CB . 25063 1 183 . 1 1 44 44 LEU N N 15 126.434 0.2 . 1 . 3162 . . 39 LEU N . 25063 1 184 . 1 1 45 45 VAL H H 1 9.284 0.01 . 1 . 3001 . . 40 VAL H . 25063 1 185 . 1 1 45 45 VAL C C 13 176.298 0.1 . 1 . 3002 . . 40 VAL C . 25063 1 186 . 1 1 45 45 VAL CA C 13 61.467 0.1 . 1 . 2999 . . 40 VAL CA . 25063 1 187 . 1 1 45 45 VAL CB C 13 32.566 0.4 . 1 . 3000 . . 40 VAL CB . 25063 1 188 . 1 1 45 45 VAL N N 15 125.269 0.2 . 1 . 2998 . . 40 VAL N . 25063 1 189 . 1 1 46 46 ASN C C 13 174.544 0.1 . 1 . 2848 . . 41 ASN C . 25063 1 190 . 1 1 46 46 ASN CA C 13 55.961 0.1 . 1 . 2850 . . 41 ASN CA . 25063 1 191 . 1 1 46 46 ASN CB C 13 37.102 0.4 . 1 . 2849 . . 41 ASN CB . 25063 1 192 . 1 1 47 47 ALA H H 1 8.325 0.01 . 1 . 3105 . . 42 ALA H . 25063 1 193 . 1 1 47 47 ALA C C 13 176.153 0.1 . 1 . 3103 . . 42 ALA C . 25063 1 194 . 1 1 47 47 ALA CA C 13 52.793 0.1 . 1 . 3106 . . 42 ALA CA . 25063 1 195 . 1 1 47 47 ALA CB C 13 17.806 0.4 . 1 . 3104 . . 42 ALA CB . 25063 1 196 . 1 1 47 47 ALA N N 15 123.356 0.2 . 1 . 3102 . . 42 ALA N . 25063 1 197 . 1 1 48 48 GLU H H 1 8.183 0.01 . 1 . 3146 . . 43 GLU H . 25063 1 198 . 1 1 48 48 GLU C C 13 174.460 0.1 . 1 . 3147 . . 43 GLU C . 25063 1 199 . 1 1 48 48 GLU CA C 13 55.225 0.1 . 1 . 3144 . . 43 GLU CA . 25063 1 200 . 1 1 48 48 GLU CB C 13 31.546 0.4 . 1 . 3145 . . 43 GLU CB . 25063 1 201 . 1 1 48 48 GLU N N 15 119.227 0.2 . 1 . 3143 . . 43 GLU N . 25063 1 202 . 1 1 49 49 ALA H H 1 8.777 0.01 . 1 . 3202 . . 44 ALA H . 25063 1 203 . 1 1 49 49 ALA C C 13 176.206 0.1 . 1 . 3203 . . 44 ALA C . 25063 1 204 . 1 1 49 49 ALA CA C 13 50.092 0.1 . 1 . 3200 . . 44 ALA CA . 25063 1 205 . 1 1 49 49 ALA CB C 13 21.427 0.4 . 1 . 3201 . . 44 ALA CB . 25063 1 206 . 1 1 49 49 ALA N N 15 122.077 0.2 . 1 . 3199 . . 44 ALA N . 25063 1 207 . 1 1 50 50 TYR H H 1 8.895 0.01 . 1 . 2571 . . 45 TYR H . 25063 1 208 . 1 1 50 50 TYR C C 13 175.492 0.1 . 1 . 2572 . . 45 TYR C . 25063 1 209 . 1 1 50 50 TYR CA C 13 56.610 0.1 . 1 . 2569 . . 45 TYR CA . 25063 1 210 . 1 1 50 50 TYR CB C 13 40.483 0.4 . 1 . 2570 . . 45 TYR CB . 25063 1 211 . 1 1 50 50 TYR N N 15 119.031 0.2 . 1 . 2568 . . 45 TYR N . 25063 1 212 . 1 1 51 51 LEU H H 1 8.718 0.01 . 1 . 3333 . . 46 LEU H . 25063 1 213 . 1 1 51 51 LEU C C 13 175.166 0.1 . 1 . 3335 . . 46 LEU C . 25063 1 214 . 1 1 51 51 LEU CA C 13 55.258 0.1 . 1 . 3332 . . 46 LEU CA . 25063 1 215 . 1 1 51 51 LEU CB C 13 41.321 0.4 . 1 . 3334 . . 46 LEU CB . 25063 1 216 . 1 1 51 51 LEU N N 15 122.857 0.2 . 1 . 3331 . . 46 LEU N . 25063 1 217 . 1 1 52 52 ILE H H 1 9.246 0.01 . 1 . 2624 . . 47 ILE H . 25063 1 218 . 1 1 52 52 ILE C C 13 175.168 0.1 . 1 . 2623 . . 47 ILE C . 25063 1 219 . 1 1 52 52 ILE CA C 13 60.531 0.1 . 1 . 2625 . . 47 ILE CA . 25063 1 220 . 1 1 52 52 ILE CB C 13 33.946 0.4 . 1 . 1770 . . 47 ILE CB . 25063 1 221 . 1 1 52 52 ILE N N 15 125.835 0.2 . 1 . 2622 . . 47 ILE N . 25063 1 222 . 1 1 53 53 ASP H H 1 8.913 0.01 . 1 . 2592 . . 48 ASP H . 25063 1 223 . 1 1 53 53 ASP C C 13 175.086 0.1 . 1 . 2594 . . 48 ASP C . 25063 1 224 . 1 1 53 53 ASP CA C 13 57.129 0.1 . 1 . 2591 . . 48 ASP CA . 25063 1 225 . 1 1 53 53 ASP CB C 13 38.805 0.4 . 1 . 2593 . . 48 ASP CB . 25063 1 226 . 1 1 53 53 ASP N N 15 117.934 0.2 . 1 . 2590 . . 48 ASP N . 25063 1 227 . 1 1 54 54 THR H H 1 6.869 0.01 . 1 . 3287 . . 49 THR H . 25063 1 228 . 1 1 54 54 THR C C 13 173.548 0.1 . 1 . 3289 . . 49 THR C . 25063 1 229 . 1 1 54 54 THR CA C 13 58.311 0.1 . 1 . 3286 . . 49 THR CA . 25063 1 230 . 1 1 54 54 THR CB C 13 67.886 0.4 . 1 . 3288 . . 49 THR CB . 25063 1 231 . 1 1 54 54 THR N N 15 104.472 0.2 . 1 . 3285 . . 49 THR N . 25063 1 232 . 1 1 55 55 PRO C C 13 173.619 0.1 . 1 . 3114 . . 50 PRO C . 25063 1 233 . 1 1 55 55 PRO CA C 13 62.499 0.1 . 1 . 3116 . . 50 PRO CA . 25063 1 234 . 1 1 55 55 PRO CB C 13 33.207 0.4 . 1 . 3115 . . 50 PRO CB . 25063 1 235 . 1 1 56 56 PHE H H 1 6.855 0.01 . 1 . 2497 . . 51 PHE H . 25063 1 236 . 1 1 56 56 PHE C C 13 177.637 0.1 . 1 . 2499 . . 51 PHE C . 25063 1 237 . 1 1 56 56 PHE CA C 13 61.240 0.1 . 1 . 2496 . . 51 PHE CA . 25063 1 238 . 1 1 56 56 PHE CB C 13 41.018 0.4 . 1 . 2498 . . 51 PHE CB . 25063 1 239 . 1 1 56 56 PHE N N 15 111.860 0.2 . 1 . 2495 . . 51 PHE N . 25063 1 240 . 1 1 57 57 THR H H 1 7.136 0.01 . 1 . 3241 . . 52 THR H . 25063 1 241 . 1 1 57 57 THR CA C 13 58.630 0.1 . 1 . 3242 . . 52 THR CA . 25063 1 242 . 1 1 57 57 THR CB C 13 73.804 0.4 . 1 . 2016 . . 52 THR CB . 25063 1 243 . 1 1 57 57 THR N N 15 99.520 0.2 . 1 . 3240 . . 52 THR N . 25063 1 244 . 1 1 58 58 ALA C C 13 179.857 0.1 . 1 . 1747 . . 53 ALA C . 25063 1 245 . 1 1 58 58 ALA CA C 13 55.557 0.1 . 1 . 1746 . . 53 ALA CA . 25063 1 246 . 1 1 58 58 ALA CB C 13 17.947 0.4 . 1 . 1745 . . 53 ALA CB . 25063 1 247 . 1 1 59 59 LYS H H 1 8.150 0.01 . 1 . 2477 . . 54 LYS H . 25063 1 248 . 1 1 59 59 LYS C C 13 179.628 0.1 . 1 . 2479 . . 54 LYS C . 25063 1 249 . 1 1 59 59 LYS CA C 13 59.229 0.1 . 1 . 2476 . . 54 LYS CA . 25063 1 250 . 1 1 59 59 LYS CB C 13 31.228 0.4 . 1 . 2478 . . 54 LYS CB . 25063 1 251 . 1 1 59 59 LYS N N 15 117.870 0.2 . 1 . 2475 . . 54 LYS N . 25063 1 252 . 1 1 60 60 ASP H H 1 7.688 0.01 . 1 . 2757 . . 55 ASP H . 25063 1 253 . 1 1 60 60 ASP C C 13 178.845 0.1 . 1 . 2759 . . 55 ASP C . 25063 1 254 . 1 1 60 60 ASP CA C 13 56.810 0.1 . 1 . 2756 . . 55 ASP CA . 25063 1 255 . 1 1 60 60 ASP CB C 13 40.617 0.4 . 1 . 2758 . . 55 ASP CB . 25063 1 256 . 1 1 60 60 ASP N N 15 118.105 0.2 . 1 . 2755 . . 55 ASP N . 25063 1 257 . 1 1 61 61 THR H H 1 7.647 0.01 . 1 . 2556 . . 56 THR H . 25063 1 258 . 1 1 61 61 THR C C 13 174.617 0.1 . 1 . 2558 . . 56 THR C . 25063 1 259 . 1 1 61 61 THR CA C 13 68.569 0.1 . 1 . 2555 . . 56 THR CA . 25063 1 260 . 1 1 61 61 THR CB C 13 66.909 0.4 . 1 . 2557 . . 56 THR CB . 25063 1 261 . 1 1 61 61 THR N N 15 119.954 0.2 . 1 . 2554 . . 56 THR N . 25063 1 262 . 1 1 62 62 GLU H H 1 7.694 0.01 . 1 . 2871 . . 57 GLU H . 25063 1 263 . 1 1 62 62 GLU C C 13 179.520 0.1 . 1 . 2873 . . 57 GLU C . 25063 1 264 . 1 1 62 62 GLU CA C 13 58.794 0.1 . 1 . 2870 . . 57 GLU CA . 25063 1 265 . 1 1 62 62 GLU CB C 13 27.762 0.4 . 1 . 2872 . . 57 GLU CB . 25063 1 266 . 1 1 62 62 GLU N N 15 122.115 0.2 . 1 . 2869 . . 57 GLU N . 25063 1 267 . 1 1 63 63 LYS H H 1 7.598 0.01 . 1 . 2705 . . 58 LYS H . 25063 1 268 . 1 1 63 63 LYS C C 13 178.806 0.1 . 1 . 2706 . . 58 LYS C . 25063 1 269 . 1 1 63 63 LYS CA C 13 60.119 0.1 . 1 . 2703 . . 58 LYS CA . 25063 1 270 . 1 1 63 63 LYS CB C 13 32.322 0.4 . 1 . 2704 . . 58 LYS CB . 25063 1 271 . 1 1 63 63 LYS N N 15 121.182 0.2 . 1 . 2702 . . 58 LYS N . 25063 1 272 . 1 1 64 64 LEU H H 1 7.869 0.01 . 1 . 2996 . . 59 LEU H . 25063 1 273 . 1 1 64 64 LEU C C 13 177.606 0.1 . 1 . 2997 . . 59 LEU C . 25063 1 274 . 1 1 64 64 LEU CA C 13 58.039 0.1 . 1 . 2995 . . 59 LEU CA . 25063 1 275 . 1 1 64 64 LEU CB C 13 42.204 0.4 . 1 . 1881 . . 59 LEU CB . 25063 1 276 . 1 1 64 64 LEU N N 15 120.948 0.2 . 1 . 2994 . . 59 LEU N . 25063 1 277 . 1 1 65 65 VAL H H 1 8.226 0.01 . 1 . 3045 . . 60 VAL H . 25063 1 278 . 1 1 65 65 VAL C C 13 178.548 0.1 . 1 . 3043 . . 60 VAL C . 25063 1 279 . 1 1 65 65 VAL CA C 13 67.379 0.1 . 1 . 3046 . . 60 VAL CA . 25063 1 280 . 1 1 65 65 VAL CB C 13 31.359 0.4 . 1 . 3044 . . 60 VAL CB . 25063 1 281 . 1 1 65 65 VAL N N 15 116.507 0.2 . 1 . 3042 . . 60 VAL N . 25063 1 282 . 1 1 66 66 THR H H 1 8.495 0.01 . 1 . 2935 . . 61 THR H . 25063 1 283 . 1 1 66 66 THR C C 13 175.071 0.1 . 1 . 2937 . . 61 THR C . 25063 1 284 . 1 1 66 66 THR CA C 13 67.116 0.1 . 1 . 2934 . . 61 THR CA . 25063 1 285 . 1 1 66 66 THR CB C 13 68.877 0.4 . 1 . 2936 . . 61 THR CB . 25063 1 286 . 1 1 66 66 THR N N 15 115.180 0.2 . 1 . 2933 . . 61 THR N . 25063 1 287 . 1 1 67 67 TRP H H 1 7.816 0.01 . 1 . 2727 . . 62 TRP H . 25063 1 288 . 1 1 67 67 TRP C C 13 179.618 0.1 . 1 . 2726 . . 62 TRP C . 25063 1 289 . 1 1 67 67 TRP CA C 13 62.242 0.1 . 1 . 2729 . . 62 TRP CA . 25063 1 290 . 1 1 67 67 TRP CB C 13 29.527 0.4 . 1 . 2728 . . 62 TRP CB . 25063 1 291 . 1 1 67 67 TRP N N 15 122.106 0.2 . 1 . 2725 . . 62 TRP N . 25063 1 292 . 1 1 68 68 PHE H H 1 7.360 0.01 . 1 . 2585 . . 63 PHE H . 25063 1 293 . 1 1 68 68 PHE C C 13 178.998 0.1 . 1 . 2586 . . 63 PHE C . 25063 1 294 . 1 1 68 68 PHE CA C 13 63.566 0.1 . 1 . 2583 . . 63 PHE CA . 25063 1 295 . 1 1 68 68 PHE CB C 13 39.017 0.4 . 1 . 2584 . . 63 PHE CB . 25063 1 296 . 1 1 68 68 PHE N N 15 112.826 0.2 . 1 . 2582 . . 63 PHE N . 25063 1 297 . 1 1 69 69 VAL H H 1 8.980 0.01 . 1 . 2678 . . 64 VAL H . 25063 1 298 . 1 1 69 69 VAL C C 13 182.136 0.1 . 1 . 2680 . . 64 VAL C . 25063 1 299 . 1 1 69 69 VAL CA C 13 66.237 0.1 . 1 . 2677 . . 64 VAL CA . 25063 1 300 . 1 1 69 69 VAL CB C 13 31.378 0.4 . 1 . 2679 . . 64 VAL CB . 25063 1 301 . 1 1 69 69 VAL N N 15 124.083 0.2 . 1 . 2676 . . 64 VAL N . 25063 1 302 . 1 1 70 70 GLU H H 1 8.691 0.01 . 1 . 2493 . . 65 GLU H . 25063 1 303 . 1 1 70 70 GLU C C 13 178.086 0.1 . 1 . 2494 . . 65 GLU C . 25063 1 304 . 1 1 70 70 GLU CA C 13 58.710 0.1 . 1 . 2491 . . 65 GLU CA . 25063 1 305 . 1 1 70 70 GLU CB C 13 28.563 0.4 . 1 . 2492 . . 65 GLU CB . 25063 1 306 . 1 1 70 70 GLU N N 15 120.289 0.2 . 1 . 2490 . . 65 GLU N . 25063 1 307 . 1 1 71 71 ARG H H 1 6.785 0.01 . 1 . 2792 . . 66 ARG H . 25063 1 308 . 1 1 71 71 ARG C C 13 175.485 0.1 . 1 . 2794 . . 66 ARG C . 25063 1 309 . 1 1 71 71 ARG CA C 13 55.989 0.1 . 1 . 2791 . . 66 ARG CA . 25063 1 310 . 1 1 71 71 ARG CB C 13 29.356 0.4 . 1 . 2793 . . 66 ARG CB . 25063 1 311 . 1 1 71 71 ARG N N 15 117.126 0.2 . 1 . 2790 . . 66 ARG N . 25063 1 312 . 1 1 72 72 GLY H H 1 7.640 0.01 . 1 . 3092 . . 67 GLY H . 25063 1 313 . 1 1 72 72 GLY C C 13 174.477 0.1 . 1 . 3093 . . 67 GLY C . 25063 1 314 . 1 1 72 72 GLY CA C 13 45.258 0.1 . 1 . 3091 . . 67 GLY CA . 25063 1 315 . 1 1 72 72 GLY N N 15 105.754 0.2 . 1 . 3090 . . 67 GLY N . 25063 1 316 . 1 1 73 73 TYR H H 1 7.686 0.01 . 1 . 2615 . . 68 TYR H . 25063 1 317 . 1 1 73 73 TYR C C 13 175.150 0.1 . 1 . 2616 . . 68 TYR C . 25063 1 318 . 1 1 73 73 TYR CA C 13 57.540 0.1 . 1 . 2613 . . 68 TYR CA . 25063 1 319 . 1 1 73 73 TYR CB C 13 39.048 0.4 . 1 . 2614 . . 68 TYR CB . 25063 1 320 . 1 1 73 73 TYR N N 15 119.462 0.2 . 1 . 2612 . . 68 TYR N . 25063 1 321 . 1 1 74 74 LYS H H 1 8.146 0.01 . 1 . 2991 . . 69 LYS H . 25063 1 322 . 1 1 74 74 LYS C C 13 176.345 0.1 . 1 . 2990 . . 69 LYS C . 25063 1 323 . 1 1 74 74 LYS CA C 13 54.634 0.1 . 1 . 2993 . . 69 LYS CA . 25063 1 324 . 1 1 74 74 LYS CB C 13 33.527 0.4 . 1 . 2992 . . 69 LYS CB . 25063 1 325 . 1 1 74 74 LYS N N 15 119.852 0.2 . 1 . 2989 . . 69 LYS N . 25063 1 326 . 1 1 75 75 ILE H H 1 8.604 0.01 . 1 . 2456 . . 70 ILE H . 25063 1 327 . 1 1 75 75 ILE C C 13 176.058 0.1 . 1 . 2454 . . 70 ILE C . 25063 1 328 . 1 1 75 75 ILE CA C 13 59.170 0.1 . 1 . 2457 . . 70 ILE CA . 25063 1 329 . 1 1 75 75 ILE CB C 13 33.769 0.4 . 1 . 2455 . . 70 ILE CB . 25063 1 330 . 1 1 75 75 ILE N N 15 123.968 0.2 . 1 . 2453 . . 70 ILE N . 25063 1 331 . 1 1 76 76 LYS H H 1 8.712 0.01 . 1 . 3121 . . 71 LYS H . 25063 1 332 . 1 1 76 76 LYS C C 13 176.874 0.1 . 1 . 3119 . . 71 LYS C . 25063 1 333 . 1 1 76 76 LYS CA C 13 54.162 0.1 . 1 . 3122 . . 71 LYS CA . 25063 1 334 . 1 1 76 76 LYS CB C 13 32.890 0.4 . 1 . 3120 . . 71 LYS CB . 25063 1 335 . 1 1 76 76 LYS N N 15 127.787 0.2 . 1 . 3118 . . 71 LYS N . 25063 1 336 . 1 1 77 77 GLY H H 1 6.747 0.01 . 1 . 2539 . . 72 GLY H . 25063 1 337 . 1 1 77 77 GLY C C 13 171.528 0.1 . 1 . 2538 . . 72 GLY C . 25063 1 338 . 1 1 77 77 GLY CA C 13 45.554 0.1 . 1 . 2540 . . 72 GLY CA . 25063 1 339 . 1 1 77 77 GLY N N 15 102.115 0.2 . 1 . 2537 . . 72 GLY N . 25063 1 340 . 1 1 78 78 SER H H 1 8.377 0.01 . 1 . 2628 . . 73 SER H . 25063 1 341 . 1 1 78 78 SER C C 13 173.584 0.1 . 1 . 2630 . . 73 SER C . 25063 1 342 . 1 1 78 78 SER CA C 13 56.242 0.1 . 1 . 2627 . . 73 SER CA . 25063 1 343 . 1 1 78 78 SER CB C 13 66.622 0.4 . 1 . 2629 . . 73 SER CB . 25063 1 344 . 1 1 78 78 SER N N 15 113.252 0.2 . 1 . 2626 . . 73 SER N . 25063 1 345 . 1 1 79 79 ILE H H 1 9.213 0.01 . 1 . 3009 . . 74 ILE H . 25063 1 346 . 1 1 79 79 ILE C C 13 173.827 0.1 . 1 . 3010 . . 74 ILE C . 25063 1 347 . 1 1 79 79 ILE CA C 13 57.828 0.1 . 1 . 3007 . . 74 ILE CA . 25063 1 348 . 1 1 79 79 ILE CB C 13 40.334 0.4 . 1 . 3008 . . 74 ILE CB . 25063 1 349 . 1 1 79 79 ILE N N 15 124.273 0.2 . 1 . 3006 . . 74 ILE N . 25063 1 350 . 1 1 80 80 SER H H 1 7.866 0.01 . 1 . 2473 . . 75 SER H . 25063 1 351 . 1 1 80 80 SER C C 13 174.309 0.1 . 1 . 2474 . . 75 SER C . 25063 1 352 . 1 1 80 80 SER CA C 13 58.804 0.1 . 1 . 2471 . . 75 SER CA . 25063 1 353 . 1 1 80 80 SER CB C 13 65.213 0.4 . 1 . 2472 . . 75 SER CB . 25063 1 354 . 1 1 80 80 SER N N 15 121.769 0.2 . 1 . 2470 . . 75 SER N . 25063 1 355 . 1 1 81 81 SER H H 1 10.783 0.01 . 1 . 3012 . . 76 SER H . 25063 1 356 . 1 1 81 81 SER C C 13 173.820 0.1 . 1 . 1661 . . 76 SER C . 25063 1 357 . 1 1 81 81 SER CA C 13 60.179 0.1 . 1 . 3013 . . 76 SER CA . 25063 1 358 . 1 1 81 81 SER CB C 13 63.737 0.4 . 1 . 1659 . . 76 SER CB . 25063 1 359 . 1 1 81 81 SER N N 15 120.642 0.2 . 1 . 3011 . . 76 SER N . 25063 1 360 . 1 1 82 82 HIS H H 1 7.679 0.01 . 1 . 3021 . . 77 HIS H . 25063 1 361 . 1 1 82 82 HIS C C 13 175.928 0.1 . 1 . 3022 . . 77 HIS C . 25063 1 362 . 1 1 82 82 HIS CA C 13 55.347 0.1 . 1 . 3019 . . 77 HIS CA . 25063 1 363 . 1 1 82 82 HIS CB C 13 27.250 0.4 . 1 . 3020 . . 77 HIS CB . 25063 1 364 . 1 1 82 82 HIS N N 15 110.340 0.2 . 1 . 3018 . . 77 HIS N . 25063 1 365 . 1 1 83 83 PHE H H 1 9.154 0.01 . 1 . 3277 . . 78 PHE H . 25063 1 366 . 1 1 83 83 PHE C C 13 175.042 0.1 . 1 . 3279 . . 78 PHE C . 25063 1 367 . 1 1 83 83 PHE CA C 13 59.929 0.1 . 1 . 3276 . . 78 PHE CA . 25063 1 368 . 1 1 83 83 PHE CB C 13 39.171 0.4 . 1 . 3278 . . 78 PHE CB . 25063 1 369 . 1 1 83 83 PHE N N 15 115.729 0.2 . 1 . 3275 . . 78 PHE N . 25063 1 370 . 1 1 86 86 ASP C C 13 173.847 0.1 . 1 . 2587 . . 81 ASP C . 25063 1 371 . 1 1 86 86 ASP CA C 13 54.938 0.1 . 1 . 2589 . . 81 ASP CA . 25063 1 372 . 1 1 86 86 ASP CB C 13 38.058 0.4 . 1 . 2588 . . 81 ASP CB . 25063 1 373 . 1 1 87 87 SER H H 1 7.461 0.01 . 1 . 3061 . . 82 SER H . 25063 1 374 . 1 1 87 87 SER C C 13 177.959 0.1 . 1 . 3063 . . 82 SER C . 25063 1 375 . 1 1 87 87 SER CA C 13 60.679 0.1 . 1 . 3060 . . 82 SER CA . 25063 1 376 . 1 1 87 87 SER CB C 13 66.902 0.4 . 1 . 3062 . . 82 SER CB . 25063 1 377 . 1 1 87 87 SER N N 15 108.436 0.2 . 1 . 3059 . . 82 SER N . 25063 1 378 . 1 1 88 88 THR H H 1 7.478 0.01 . 1 . 2544 . . 83 THR H . 25063 1 379 . 1 1 88 88 THR C C 13 176.731 0.1 . 1 . 2545 . . 83 THR C . 25063 1 380 . 1 1 88 88 THR CA C 13 61.339 0.1 . 1 . 2542 . . 83 THR CA . 25063 1 381 . 1 1 88 88 THR CB C 13 71.699 0.4 . 1 . 2543 . . 83 THR CB . 25063 1 382 . 1 1 88 88 THR N N 15 109.631 0.2 . 1 . 2541 . . 83 THR N . 25063 1 383 . 1 1 89 89 GLY H H 1 8.369 0.01 . 1 . 2956 . . 84 GLY H . 25063 1 384 . 1 1 89 89 GLY C C 13 176.083 0.1 . 1 . 2957 . . 84 GLY C . 25063 1 385 . 1 1 89 89 GLY CA C 13 47.678 0.1 . 1 . 2955 . . 84 GLY CA . 25063 1 386 . 1 1 89 89 GLY N N 15 113.004 0.2 . 1 . 2954 . . 84 GLY N . 25063 1 387 . 1 1 90 90 GLY H H 1 8.616 0.01 . 1 . 3312 . . 85 GLY H . 25063 1 388 . 1 1 90 90 GLY C C 13 174.576 0.1 . 1 . 3311 . . 85 GLY C . 25063 1 389 . 1 1 90 90 GLY CA C 13 45.466 0.1 . 1 . 3313 . . 85 GLY CA . 25063 1 390 . 1 1 90 90 GLY N N 15 106.309 0.2 . 1 . 3310 . . 85 GLY N . 25063 1 391 . 1 1 91 91 ILE H H 1 7.867 0.01 . 1 . 2737 . . 86 ILE H . 25063 1 392 . 1 1 91 91 ILE C C 13 177.052 0.1 . 1 . 2739 . . 86 ILE C . 25063 1 393 . 1 1 91 91 ILE CA C 13 67.201 0.1 . 1 . 2736 . . 86 ILE CA . 25063 1 394 . 1 1 91 91 ILE CB C 13 36.844 0.4 . 1 . 2738 . . 86 ILE CB . 25063 1 395 . 1 1 91 91 ILE N N 15 121.416 0.2 . 1 . 2735 . . 86 ILE N . 25063 1 396 . 1 1 92 92 GLU H H 1 8.803 0.01 . 1 . 3183 . . 87 GLU H . 25063 1 397 . 1 1 92 92 GLU C C 13 178.949 0.1 . 1 . 3185 . . 87 GLU C . 25063 1 398 . 1 1 92 92 GLU CA C 13 60.565 0.1 . 1 . 3182 . . 87 GLU CA . 25063 1 399 . 1 1 92 92 GLU CB C 13 28.595 0.4 . 1 . 3184 . . 87 GLU CB . 25063 1 400 . 1 1 92 92 GLU N N 15 120.254 0.2 . 1 . 3181 . . 87 GLU N . 25063 1 401 . 1 1 93 93 TRP H H 1 8.743 0.01 . 1 . 3140 . . 88 TRP H . 25063 1 402 . 1 1 93 93 TRP C C 13 180.627 0.1 . 1 . 3139 . . 88 TRP C . 25063 1 403 . 1 1 93 93 TRP CA C 13 62.904 0.1 . 1 . 3142 . . 88 TRP CA . 25063 1 404 . 1 1 93 93 TRP CB C 13 28.371 0.4 . 1 . 3141 . . 88 TRP CB . 25063 1 405 . 1 1 93 93 TRP N N 15 121.967 0.2 . 1 . 3138 . . 88 TRP N . 25063 1 406 . 1 1 94 94 LEU H H 1 8.463 0.01 . 1 . 2465 . . 89 LEU H . 25063 1 407 . 1 1 94 94 LEU C C 13 179.864 0.1 . 1 . 2466 . . 89 LEU C . 25063 1 408 . 1 1 94 94 LEU CA C 13 58.849 0.1 . 1 . 2463 . . 89 LEU CA . 25063 1 409 . 1 1 94 94 LEU CB C 13 40.156 0.4 . 1 . 2464 . . 89 LEU CB . 25063 1 410 . 1 1 94 94 LEU N N 15 120.756 0.2 . 1 . 2462 . . 89 LEU N . 25063 1 411 . 1 1 95 95 ASN H H 1 9.169 0.01 . 1 . 2837 . . 90 ASN H . 25063 1 412 . 1 1 95 95 ASN C C 13 180.800 0.1 . 1 . 2838 . . 90 ASN C . 25063 1 413 . 1 1 95 95 ASN CA C 13 55.371 0.1 . 1 . 2835 . . 90 ASN CA . 25063 1 414 . 1 1 95 95 ASN CB C 13 36.418 0.4 . 1 . 2836 . . 90 ASN CB . 25063 1 415 . 1 1 95 95 ASN N N 15 119.349 0.2 . 1 . 2834 . . 90 ASN N . 25063 1 416 . 1 1 96 96 SER H H 1 8.072 0.01 . 1 . 2900 . . 91 SER H . 25063 1 417 . 1 1 96 96 SER C C 13 174.919 0.1 . 1 . 2902 . . 91 SER C . 25063 1 418 . 1 1 96 96 SER CA C 13 61.128 0.1 . 1 . 2899 . . 91 SER CA . 25063 1 419 . 1 1 96 96 SER CB C 13 62.552 0.4 . 1 . 2901 . . 91 SER CB . 25063 1 420 . 1 1 96 96 SER N N 15 118.764 0.2 . 1 . 2898 . . 91 SER N . 25063 1 421 . 1 1 97 97 ARG H H 1 7.087 0.01 . 1 . 2945 . . 92 ARG H . 25063 1 422 . 1 1 97 97 ARG C C 13 175.523 0.1 . 1 . 2943 . . 92 ARG C . 25063 1 423 . 1 1 97 97 ARG CA C 13 54.156 0.1 . 1 . 2946 . . 92 ARG CA . 25063 1 424 . 1 1 97 97 ARG CB C 13 28.825 0.4 . 1 . 2944 . . 92 ARG CB . 25063 1 425 . 1 1 97 97 ARG N N 15 122.263 0.2 . 1 . 2942 . . 92 ARG N . 25063 1 426 . 1 1 98 98 SER H H 1 7.763 0.01 . 1 . 2797 . . 93 SER H . 25063 1 427 . 1 1 98 98 SER C C 13 174.303 0.1 . 1 . 2798 . . 93 SER C . 25063 1 428 . 1 1 98 98 SER CA C 13 59.078 0.1 . 1 . 2796 . . 93 SER CA . 25063 1 429 . 1 1 98 98 SER CB C 13 60.953 0.4 . 1 . 1848 . . 93 SER CB . 25063 1 430 . 1 1 98 98 SER N N 15 110.989 0.2 . 1 . 2795 . . 93 SER N . 25063 1 431 . 1 1 99 99 ILE H H 1 7.719 0.01 . 1 . 2451 . . 94 ILE H . 25063 1 432 . 1 1 99 99 ILE C C 13 174.860 0.1 . 1 . 2449 . . 94 ILE C . 25063 1 433 . 1 1 99 99 ILE CA C 13 58.358 0.1 . 1 . 2452 . . 94 ILE CA . 25063 1 434 . 1 1 99 99 ILE CB C 13 38.132 0.4 . 1 . 2450 . . 94 ILE CB . 25063 1 435 . 1 1 99 99 ILE N N 15 123.257 0.2 . 1 . 2448 . . 94 ILE N . 25063 1 436 . 1 1 100 100 PRO C C 13 174.935 0.1 . 1 . 2601 . . 95 PRO C . 25063 1 437 . 1 1 100 100 PRO CA C 13 64.261 0.1 . 1 . 2599 . . 95 PRO CA . 25063 1 438 . 1 1 100 100 PRO CB C 13 32.991 0.4 . 1 . 2600 . . 95 PRO CB . 25063 1 439 . 1 1 101 101 THR H H 1 7.055 0.01 . 1 . 2743 . . 96 THR H . 25063 1 440 . 1 1 101 101 THR C C 13 174.868 0.1 . 1 . 2744 . . 96 THR C . 25063 1 441 . 1 1 101 101 THR CA C 13 58.337 0.1 . 1 . 2741 . . 96 THR CA . 25063 1 442 . 1 1 101 101 THR CB C 13 71.979 0.4 . 1 . 2742 . . 96 THR CB . 25063 1 443 . 1 1 101 101 THR N N 15 111.945 0.2 . 1 . 2740 . . 96 THR N . 25063 1 444 . 1 1 102 102 TYR H H 1 9.111 0.01 . 1 . 2905 . . 97 TYR H . 25063 1 445 . 1 1 102 102 TYR C C 13 176.463 0.1 . 1 . 2904 . . 97 TYR C . 25063 1 446 . 1 1 102 102 TYR CA C 13 56.826 0.1 . 1 . 2907 . . 97 TYR CA . 25063 1 447 . 1 1 102 102 TYR CB C 13 41.666 0.4 . 1 . 2906 . . 97 TYR CB . 25063 1 448 . 1 1 102 102 TYR N N 15 120.043 0.2 . 1 . 2903 . . 97 TYR N . 25063 1 449 . 1 1 103 103 ALA H H 1 8.290 0.01 . 1 . 3084 . . 98 ALA H . 25063 1 450 . 1 1 103 103 ALA C C 13 174.283 0.1 . 1 . 3085 . . 98 ALA C . 25063 1 451 . 1 1 103 103 ALA CA C 13 51.304 0.1 . 1 . 3082 . . 98 ALA CA . 25063 1 452 . 1 1 103 103 ALA CB C 13 20.958 0.4 . 1 . 3083 . . 98 ALA CB . 25063 1 453 . 1 1 103 103 ALA N N 15 121.515 0.2 . 1 . 3081 . . 98 ALA N . 25063 1 454 . 1 1 104 104 SER H H 1 9.443 0.01 . 1 . 3159 . . 99 SER H . 25063 1 455 . 1 1 104 104 SER C C 13 174.809 0.1 . 1 . 3161 . . 99 SER C . 25063 1 456 . 1 1 104 104 SER CA C 13 57.227 0.1 . 1 . 3158 . . 99 SER CA . 25063 1 457 . 1 1 104 104 SER CB C 13 64.104 0.4 . 1 . 3160 . . 99 SER CB . 25063 1 458 . 1 1 104 104 SER N N 15 117.057 0.2 . 1 . 3157 . . 99 SER N . 25063 1 459 . 1 1 105 105 GLU H H 1 7.932 0.01 . 1 . 3316 . . 100 GLU H . 25063 1 460 . 1 1 105 105 GLU C C 13 179.432 0.1 . 1 . 1783 . . 100 GLU C . 25063 1 461 . 1 1 105 105 GLU CA C 13 59.923 0.1 . 1 . 3315 . . 100 GLU CA . 25063 1 462 . 1 1 105 105 GLU CB C 13 29.075 0.4 . 1 . 1780 . . 100 GLU CB . 25063 1 463 . 1 1 105 105 GLU N N 15 120.303 0.2 . 1 . 3314 . . 100 GLU N . 25063 1 464 . 1 1 106 106 LEU H H 1 7.959 0.01 . 1 . 2547 . . 101 LEU H . 25063 1 465 . 1 1 106 106 LEU C C 13 178.793 0.1 . 1 . 1784 . . 101 LEU C . 25063 1 466 . 1 1 106 106 LEU CA C 13 57.544 0.1 . 1 . 2548 . . 101 LEU CA . 25063 1 467 . 1 1 106 106 LEU CB C 13 40.544 0.4 . 1 . 1779 . . 101 LEU CB . 25063 1 468 . 1 1 106 106 LEU N N 15 119.665 0.2 . 1 . 2546 . . 101 LEU N . 25063 1 469 . 1 1 107 107 THR H H 1 8.146 0.01 . 1 . 2876 . . 102 THR H . 25063 1 470 . 1 1 107 107 THR C C 13 176.645 0.1 . 1 . 2207 . . 102 THR C . 25063 1 471 . 1 1 107 107 THR CA C 13 66.639 0.1 . 1 . 2875 . . 102 THR CA . 25063 1 472 . 1 1 107 107 THR CB C 13 67.215 0.4 . 1 . 2150 . . 102 THR CB . 25063 1 473 . 1 1 107 107 THR N N 15 119.133 0.2 . 1 . 2874 . . 102 THR N . 25063 1 474 . 1 1 108 108 ASN H H 1 8.211 0.01 . 1 . 2984 . . 103 ASN H . 25063 1 475 . 1 1 108 108 ASN C C 13 178.997 0.1 . 1 . 2206 . . 103 ASN C . 25063 1 476 . 1 1 108 108 ASN CA C 13 54.907 0.1 . 1 . 2983 . . 103 ASN CA . 25063 1 477 . 1 1 108 108 ASN CB C 13 36.998 0.4 . 1 . 2985 . . 103 ASN CB . 25063 1 478 . 1 1 108 108 ASN N N 15 119.033 0.2 . 1 . 2982 . . 103 ASN N . 25063 1 479 . 1 1 109 109 GLU H H 1 7.975 0.01 . 1 . 2505 . . 104 GLU H . 25063 1 480 . 1 1 109 109 GLU C C 13 179.423 0.1 . 1 . 2504 . . 104 GLU C . 25063 1 481 . 1 1 109 109 GLU CA C 13 59.378 0.1 . 1 . 2507 . . 104 GLU CA . 25063 1 482 . 1 1 109 109 GLU CB C 13 28.803 0.4 . 1 . 2506 . . 104 GLU CB . 25063 1 483 . 1 1 109 109 GLU N N 15 122.616 0.2 . 1 . 2503 . . 104 GLU N . 25063 1 484 . 1 1 110 110 LEU H H 1 7.929 0.01 . 1 . 2768 . . 105 LEU H . 25063 1 485 . 1 1 110 110 LEU C C 13 180.415 0.1 . 1 . 2770 . . 105 LEU C . 25063 1 486 . 1 1 110 110 LEU CA C 13 57.796 0.1 . 1 . 2767 . . 105 LEU CA . 25063 1 487 . 1 1 110 110 LEU CB C 13 38.946 0.4 . 1 . 2769 . . 105 LEU CB . 25063 1 488 . 1 1 110 110 LEU N N 15 121.509 0.2 . 1 . 2766 . . 105 LEU N . 25063 1 489 . 1 1 111 111 LEU H H 1 8.358 0.01 . 1 . 2787 . . 106 LEU H . 25063 1 490 . 1 1 111 111 LEU C C 13 179.086 0.1 . 1 . 2786 . . 106 LEU C . 25063 1 491 . 1 1 111 111 LEU CA C 13 58.341 0.1 . 1 . 2789 . . 106 LEU CA . 25063 1 492 . 1 1 111 111 LEU CB C 13 40.923 0.4 . 1 . 2788 . . 106 LEU CB . 25063 1 493 . 1 1 111 111 LEU N N 15 120.695 0.2 . 1 . 2785 . . 106 LEU N . 25063 1 494 . 1 1 112 112 LYS H H 1 7.844 0.01 . 1 . 3126 . . 107 LYS H . 25063 1 495 . 1 1 112 112 LYS C C 13 181.482 0.1 . 1 . 3127 . . 107 LYS C . 25063 1 496 . 1 1 112 112 LYS CA C 13 59.372 0.1 . 1 . 3124 . . 107 LYS CA . 25063 1 497 . 1 1 112 112 LYS CB C 13 31.690 0.4 . 1 . 3125 . . 107 LYS CB . 25063 1 498 . 1 1 112 112 LYS N N 15 119.796 0.2 . 1 . 3123 . . 107 LYS N . 25063 1 499 . 1 1 113 113 LYS H H 1 8.065 0.01 . 1 . 2888 . . 108 LYS H . 25063 1 500 . 1 1 113 113 LYS C C 13 177.765 0.1 . 1 . 2886 . . 108 LYS C . 25063 1 501 . 1 1 113 113 LYS CA C 13 59.249 0.1 . 1 . 2889 . . 108 LYS CA . 25063 1 502 . 1 1 113 113 LYS CB C 13 31.584 0.4 . 1 . 2887 . . 108 LYS CB . 25063 1 503 . 1 1 113 113 LYS N N 15 121.035 0.2 . 1 . 2885 . . 108 LYS N . 25063 1 504 . 1 1 114 114 ASP H H 1 7.286 0.01 . 1 . 3171 . . 109 ASP H . 25063 1 505 . 1 1 114 114 ASP C C 13 176.760 0.1 . 1 . 3168 . . 109 ASP C . 25063 1 506 . 1 1 114 114 ASP CA C 13 54.147 0.1 . 1 . 3170 . . 109 ASP CA . 25063 1 507 . 1 1 114 114 ASP CB C 13 42.085 0.4 . 1 . 3169 . . 109 ASP CB . 25063 1 508 . 1 1 114 114 ASP N N 15 117.731 0.2 . 1 . 3167 . . 109 ASP N . 25063 1 509 . 1 1 115 115 GLY H H 1 7.939 0.01 . 1 . 3174 . . 110 GLY H . 25063 1 510 . 1 1 115 115 GLY C C 13 175.233 0.1 . 1 . 3175 . . 110 GLY C . 25063 1 511 . 1 1 115 115 GLY CA C 13 46.234 0.1 . 1 . 3173 . . 110 GLY CA . 25063 1 512 . 1 1 115 115 GLY N N 15 108.425 0.2 . 1 . 3172 . . 110 GLY N . 25063 1 513 . 1 1 116 116 LYS H H 1 8.017 0.01 . 1 . 3197 . . 111 LYS H . 25063 1 514 . 1 1 116 116 LYS C C 13 176.041 0.1 . 1 . 3198 . . 111 LYS C . 25063 1 515 . 1 1 116 116 LYS CA C 13 53.333 0.1 . 1 . 3195 . . 111 LYS CA . 25063 1 516 . 1 1 116 116 LYS CB C 13 33.769 0.4 . 1 . 3196 . . 111 LYS CB . 25063 1 517 . 1 1 116 116 LYS N N 15 119.264 0.2 . 1 . 3194 . . 111 LYS N . 25063 1 518 . 1 1 117 117 VAL H H 1 7.843 0.01 . 1 . 2818 . . 112 VAL H . 25063 1 519 . 1 1 117 117 VAL C C 13 175.931 0.1 . 1 . 2817 . . 112 VAL C . 25063 1 520 . 1 1 117 117 VAL CA C 13 63.455 0.1 . 1 . 2820 . . 112 VAL CA . 25063 1 521 . 1 1 117 117 VAL CB C 13 31.605 0.4 . 1 . 2819 . . 112 VAL CB . 25063 1 522 . 1 1 117 117 VAL N N 15 120.101 0.2 . 1 . 2816 . . 112 VAL N . 25063 1 523 . 1 1 118 118 GLN H H 1 7.748 0.01 . 1 . 2655 . . 113 GLN H . 25063 1 524 . 1 1 118 118 GLN C C 13 177.881 0.1 . 1 . 2656 . . 113 GLN C . 25063 1 525 . 1 1 118 118 GLN CA C 13 55.676 0.1 . 1 . 2653 . . 113 GLN CA . 25063 1 526 . 1 1 118 118 GLN CB C 13 30.980 0.4 . 1 . 2654 . . 113 GLN CB . 25063 1 527 . 1 1 118 118 GLN N N 15 121.759 0.2 . 1 . 2652 . . 113 GLN N . 25063 1 528 . 1 1 119 119 ALA H H 1 8.355 0.01 . 1 . 3155 . . 114 ALA H . 25063 1 529 . 1 1 119 119 ALA C C 13 179.097 0.1 . 1 . 3156 . . 114 ALA C . 25063 1 530 . 1 1 119 119 ALA CA C 13 51.696 0.1 . 1 . 3153 . . 114 ALA CA . 25063 1 531 . 1 1 119 119 ALA CB C 13 18.453 0.4 . 1 . 3154 . . 114 ALA CB . 25063 1 532 . 1 1 119 119 ALA N N 15 122.696 0.2 . 1 . 3152 . . 114 ALA N . 25063 1 533 . 1 1 120 120 THR H H 1 8.743 0.01 . 1 . 2521 . . 115 THR H . 25063 1 534 . 1 1 120 120 THR C C 13 174.823 0.1 . 1 . 2522 . . 115 THR C . 25063 1 535 . 1 1 120 120 THR CA C 13 63.780 0.1 . 1 . 2519 . . 115 THR CA . 25063 1 536 . 1 1 120 120 THR CB C 13 69.451 0.4 . 1 . 2520 . . 115 THR CB . 25063 1 537 . 1 1 120 120 THR N N 15 114.535 0.2 . 1 . 2518 . . 115 THR N . 25063 1 538 . 1 1 121 121 ASN H H 1 8.382 0.01 . 1 . 2813 . . 116 ASN H . 25063 1 539 . 1 1 121 121 ASN C C 13 173.404 0.1 . 1 . 2815 . . 116 ASN C . 25063 1 540 . 1 1 121 121 ASN CA C 13 52.648 0.1 . 1 . 2812 . . 116 ASN CA . 25063 1 541 . 1 1 121 121 ASN CB C 13 41.560 0.4 . 1 . 2814 . . 116 ASN CB . 25063 1 542 . 1 1 121 121 ASN N N 15 119.269 0.2 . 1 . 2811 . . 116 ASN N . 25063 1 543 . 1 1 122 122 SER H H 1 8.379 0.01 . 1 . 2916 . . 117 SER H . 25063 1 544 . 1 1 122 122 SER C C 13 174.213 0.1 . 1 . 2917 . . 117 SER C . 25063 1 545 . 1 1 122 122 SER CA C 13 55.908 0.1 . 1 . 2914 . . 117 SER CA . 25063 1 546 . 1 1 122 122 SER CB C 13 65.889 0.4 . 1 . 2915 . . 117 SER CB . 25063 1 547 . 1 1 122 122 SER N N 15 114.998 0.2 . 1 . 2913 . . 117 SER N . 25063 1 548 . 1 1 123 123 PHE H H 1 6.808 0.01 . 1 . 2911 . . 118 PHE H . 25063 1 549 . 1 1 123 123 PHE C C 13 173.967 0.1 . 1 . 2909 . . 118 PHE C . 25063 1 550 . 1 1 123 123 PHE CA C 13 55.132 0.1 . 1 . 2912 . . 118 PHE CA . 25063 1 551 . 1 1 123 123 PHE CB C 13 40.425 0.4 . 1 . 2910 . . 118 PHE CB . 25063 1 552 . 1 1 123 123 PHE N N 15 115.969 0.2 . 1 . 2908 . . 118 PHE N . 25063 1 553 . 1 1 124 124 SER H H 1 8.431 0.01 . 1 . 3250 . . 119 SER H . 25063 1 554 . 1 1 124 124 SER C C 13 174.346 0.1 . 1 . 3249 . . 119 SER C . 25063 1 555 . 1 1 124 124 SER CA C 13 57.020 0.1 . 1 . 3252 . . 119 SER CA . 25063 1 556 . 1 1 124 124 SER CB C 13 65.168 0.4 . 1 . 3251 . . 119 SER CB . 25063 1 557 . 1 1 124 124 SER N N 15 115.824 0.2 . 1 . 3248 . . 119 SER N . 25063 1 558 . 1 1 125 125 GLY H H 1 8.174 0.01 . 1 . 2566 . . 120 GLY H . 25063 1 559 . 1 1 125 125 GLY C C 13 174.347 0.1 . 1 . 2567 . . 120 GLY C . 25063 1 560 . 1 1 125 125 GLY CA C 13 44.368 0.1 . 1 . 2565 . . 120 GLY CA . 25063 1 561 . 1 1 125 125 GLY N N 15 108.766 0.2 . 1 . 2564 . . 120 GLY N . 25063 1 562 . 1 1 126 126 VAL H H 1 8.200 0.01 . 1 . 3232 . . 121 VAL H . 25063 1 563 . 1 1 126 126 VAL C C 13 175.078 0.1 . 1 . 3234 . . 121 VAL C . 25063 1 564 . 1 1 126 126 VAL CA C 13 64.431 0.1 . 1 . 3231 . . 121 VAL CA . 25063 1 565 . 1 1 126 126 VAL CB C 13 32.090 0.4 . 1 . 3233 . . 121 VAL CB . 25063 1 566 . 1 1 126 126 VAL N N 15 117.165 0.2 . 1 . 3230 . . 121 VAL N . 25063 1 567 . 1 1 127 127 ASN H H 1 7.676 0.01 . 1 . 2660 . . 122 ASN H . 25063 1 568 . 1 1 127 127 ASN C C 13 173.955 0.1 . 1 . 2661 . . 122 ASN C . 25063 1 569 . 1 1 127 127 ASN CA C 13 52.106 0.1 . 1 . 2658 . . 122 ASN CA . 25063 1 570 . 1 1 127 127 ASN CB C 13 42.023 0.4 . 1 . 2659 . . 122 ASN CB . 25063 1 571 . 1 1 127 127 ASN N N 15 114.863 0.2 . 1 . 2657 . . 122 ASN N . 25063 1 572 . 1 1 128 128 TYR H H 1 8.584 0.01 . 1 . 2950 . . 123 TYR H . 25063 1 573 . 1 1 128 128 TYR C C 13 174.130 0.1 . 1 . 2951 . . 123 TYR C . 25063 1 574 . 1 1 128 128 TYR CA C 13 57.050 0.1 . 1 . 2948 . . 123 TYR CA . 25063 1 575 . 1 1 128 128 TYR CB C 13 41.663 0.4 . 1 . 2949 . . 123 TYR CB . 25063 1 576 . 1 1 128 128 TYR N N 15 122.924 0.2 . 1 . 2947 . . 123 TYR N . 25063 1 577 . 1 1 129 129 TRP H H 1 8.211 0.01 . 1 . 2551 . . 124 TRP H . 25063 1 578 . 1 1 129 129 TRP C C 13 174.369 0.1 . 1 . 2550 . . 124 TRP C . 25063 1 579 . 1 1 129 129 TRP CA C 13 55.328 0.1 . 1 . 2553 . . 124 TRP CA . 25063 1 580 . 1 1 129 129 TRP CB C 13 27.977 0.4 . 1 . 2552 . . 124 TRP CB . 25063 1 581 . 1 1 129 129 TRP N N 15 127.525 0.2 . 1 . 2549 . . 124 TRP N . 25063 1 582 . 1 1 130 130 LEU H H 1 7.228 0.01 . 1 . 2896 . . 125 LEU H . 25063 1 583 . 1 1 130 130 LEU C C 13 177.121 0.1 . 1 . 2894 . . 125 LEU C . 25063 1 584 . 1 1 130 130 LEU CA C 13 56.737 0.1 . 1 . 2897 . . 125 LEU CA . 25063 1 585 . 1 1 130 130 LEU CB C 13 41.956 0.4 . 1 . 2895 . . 125 LEU CB . 25063 1 586 . 1 1 130 130 LEU N N 15 127.078 0.2 . 1 . 2893 . . 125 LEU N . 25063 1 587 . 1 1 131 131 VAL H H 1 6.962 0.01 . 1 . 2961 . . 126 VAL H . 25063 1 588 . 1 1 131 131 VAL C C 13 176.921 0.1 . 1 . 2962 . . 126 VAL C . 25063 1 589 . 1 1 131 131 VAL CA C 13 61.316 0.1 . 1 . 2959 . . 126 VAL CA . 25063 1 590 . 1 1 131 131 VAL CB C 13 34.469 0.4 . 1 . 2960 . . 126 VAL CB . 25063 1 591 . 1 1 131 131 VAL N N 15 112.765 0.2 . 1 . 2958 . . 126 VAL N . 25063 1 592 . 1 1 132 132 LYS C C 13 175.918 0.1 . 1 . 2777 . . 127 LYS C . 25063 1 593 . 1 1 132 132 LYS CA C 13 59.152 0.1 . 1 . 2779 . . 127 LYS CA . 25063 1 594 . 1 1 132 132 LYS CB C 13 30.868 0.4 . 1 . 2778 . . 127 LYS CB . 25063 1 595 . 1 1 133 133 ASN H H 1 5.891 0.01 . 1 . 2645 . . 128 ASN H . 25063 1 596 . 1 1 133 133 ASN C C 13 173.888 0.1 . 1 . 2644 . . 128 ASN C . 25063 1 597 . 1 1 133 133 ASN CA C 13 56.113 0.1 . 1 . 2647 . . 128 ASN CA . 25063 1 598 . 1 1 133 133 ASN CB C 13 37.570 0.4 . 1 . 2648 . . 128 ASN CB . 25063 1 599 . 1 1 133 133 ASN N N 15 116.218 0.2 . 1 . 2643 . . 128 ASN N . 25063 1 600 . 1 1 134 134 LYS H H 1 7.732 0.01 . 1 . 2930 . . 129 LYS H . 25063 1 601 . 1 1 134 134 LYS C C 13 176.423 0.1 . 1 . 2929 . . 129 LYS C . 25063 1 602 . 1 1 134 134 LYS CA C 13 56.914 0.1 . 1 . 2932 . . 129 LYS CA . 25063 1 603 . 1 1 134 134 LYS CB C 13 35.788 0.4 . 1 . 2931 . . 129 LYS CB . 25063 1 604 . 1 1 134 134 LYS N N 15 115.497 0.2 . 1 . 2928 . . 129 LYS N . 25063 1 605 . 1 1 135 135 ILE H H 1 8.493 0.01 . 1 . 3217 . . 130 ILE H . 25063 1 606 . 1 1 135 135 ILE C C 13 173.546 0.1 . 1 . 3215 . . 130 ILE C . 25063 1 607 . 1 1 135 135 ILE CA C 13 62.116 0.1 . 1 . 3218 . . 130 ILE CA . 25063 1 608 . 1 1 135 135 ILE CB C 13 40.931 0.4 . 1 . 3216 . . 130 ILE CB . 25063 1 609 . 1 1 135 135 ILE N N 15 116.659 0.2 . 1 . 3214 . . 130 ILE N . 25063 1 610 . 1 1 136 136 GLU H H 1 9.222 0.01 . 1 . 3293 . . 131 GLU H . 25063 1 611 . 1 1 136 136 GLU C C 13 173.970 0.1 . 1 . 3294 . . 131 GLU C . 25063 1 612 . 1 1 136 136 GLU CA C 13 54.586 0.1 . 1 . 3291 . . 131 GLU CA . 25063 1 613 . 1 1 136 136 GLU CB C 13 32.134 0.4 . 1 . 3292 . . 131 GLU CB . 25063 1 614 . 1 1 136 136 GLU N N 15 131.748 0.2 . 1 . 3290 . . 131 GLU N . 25063 1 615 . 1 1 137 137 VAL H H 1 9.158 0.01 . 1 . 2920 . . 132 VAL H . 25063 1 616 . 1 1 137 137 VAL C C 13 175.098 0.1 . 1 . 2919 . . 132 VAL C . 25063 1 617 . 1 1 137 137 VAL CA C 13 60.876 0.1 . 1 . 2922 . . 132 VAL CA . 25063 1 618 . 1 1 137 137 VAL CB C 13 32.007 0.4 . 1 . 2921 . . 132 VAL CB . 25063 1 619 . 1 1 137 137 VAL N N 15 126.862 0.2 . 1 . 2918 . . 132 VAL N . 25063 1 620 . 1 1 138 138 PHE H H 1 8.758 0.01 . 1 . 2747 . . 133 PHE H . 25063 1 621 . 1 1 138 138 PHE C C 13 173.176 0.1 . 1 . 2749 . . 133 PHE C . 25063 1 622 . 1 1 138 138 PHE CA C 13 55.442 0.1 . 1 . 2746 . . 133 PHE CA . 25063 1 623 . 1 1 138 138 PHE CB C 13 43.128 0.4 . 1 . 2748 . . 133 PHE CB . 25063 1 624 . 1 1 138 138 PHE N N 15 126.864 0.2 . 1 . 2745 . . 133 PHE N . 25063 1 625 . 1 1 139 139 TYR H H 1 8.447 0.01 . 1 . 2975 . . 134 TYR H . 25063 1 626 . 1 1 139 139 TYR C C 13 171.845 0.1 . 1 . 2977 . . 134 TYR C . 25063 1 627 . 1 1 139 139 TYR CA C 13 52.497 0.1 . 1 . 2974 . . 134 TYR CA . 25063 1 628 . 1 1 139 139 TYR CB C 13 38.885 0.4 . 1 . 2976 . . 134 TYR CB . 25063 1 629 . 1 1 139 139 TYR N N 15 129.526 0.2 . 1 . 2973 . . 134 TYR N . 25063 1 630 . 1 1 144 144 HIS CA C 13 59.076 0.5 . 1 . 2723 . . 139 HIS CA . 25063 1 631 . 1 1 145 145 THR H H 1 7.497 0.01 . 1 . 2447 . . 140 THR H . 25063 1 632 . 1 1 145 145 THR CA C 13 59.592 0.5 . 1 . 2446 . . 140 THR CA . 25063 1 633 . 1 1 145 145 THR N N 15 103.791 0.2 . 1 . 2445 . . 140 THR N . 25063 1 634 . 1 1 146 146 PRO CA C 13 65.171 0.5 . 1 . 2972 . . 141 PRO CA . 25063 1 635 . 1 1 147 147 ASP H H 1 9.543 0.01 . 1 . 3005 . . 142 ASP H . 25063 1 636 . 1 1 147 147 ASP CA C 13 53.152 0.5 . 1 . 3004 . . 142 ASP CA . 25063 1 637 . 1 1 147 147 ASP N N 15 108.382 0.2 . 1 . 3003 . . 142 ASP N . 25063 1 638 . 1 1 148 148 ASN H H 1 6.575 0.01 . 1 . 2845 . . 143 ASN H . 25063 1 639 . 1 1 148 148 ASN C C 13 175.634 0.1 . 1 . 2844 . . 143 ASN C . 25063 1 640 . 1 1 148 148 ASN CA C 13 54.767 0.1 . 1 . 2847 . . 143 ASN CA . 25063 1 641 . 1 1 148 148 ASN CB C 13 39.351 0.4 . 1 . 2846 . . 143 ASN CB . 25063 1 642 . 1 1 148 148 ASN N N 15 116.682 0.2 . 1 . 2843 . . 143 ASN N . 25063 1 643 . 1 1 149 149 VAL H H 1 9.024 0.01 . 1 . 2669 . . 144 VAL H . 25063 1 644 . 1 1 149 149 VAL C C 13 176.143 0.1 . 1 . 2668 . . 144 VAL C . 25063 1 645 . 1 1 149 149 VAL CA C 13 59.140 0.1 . 1 . 2671 . . 144 VAL CA . 25063 1 646 . 1 1 149 149 VAL CB C 13 34.343 0.4 . 1 . 2670 . . 144 VAL CB . 25063 1 647 . 1 1 149 149 VAL N N 15 115.271 0.2 . 1 . 2667 . . 144 VAL N . 25063 1 648 . 1 1 150 150 VAL H H 1 9.015 0.01 . 1 . 2487 . . 145 VAL H . 25063 1 649 . 1 1 150 150 VAL C C 13 174.973 0.1 . 1 . 2489 . . 145 VAL C . 25063 1 650 . 1 1 150 150 VAL CA C 13 58.385 0.1 . 1 . 2486 . . 145 VAL CA . 25063 1 651 . 1 1 150 150 VAL CB C 13 32.325 0.4 . 1 . 2488 . . 145 VAL CB . 25063 1 652 . 1 1 150 150 VAL N N 15 111.657 0.2 . 1 . 2485 . . 145 VAL N . 25063 1 653 . 1 1 151 151 VAL H H 1 8.266 0.01 . 1 . 3225 . . 146 VAL H . 25063 1 654 . 1 1 151 151 VAL C C 13 173.034 0.1 . 1 . 3224 . . 146 VAL C . 25063 1 655 . 1 1 151 151 VAL CA C 13 60.710 0.1 . 1 . 3227 . . 146 VAL CA . 25063 1 656 . 1 1 151 151 VAL CB C 13 34.686 0.4 . 1 . 3226 . . 146 VAL CB . 25063 1 657 . 1 1 151 151 VAL N N 15 118.147 0.2 . 1 . 3223 . . 146 VAL N . 25063 1 658 . 1 1 152 152 TRP H H 1 9.811 0.01 . 1 . 3053 . . 147 TRP H . 25063 1 659 . 1 1 152 152 TRP C C 13 173.877 0.1 . 1 . 3055 . . 147 TRP C . 25063 1 660 . 1 1 152 152 TRP CA C 13 54.266 0.1 . 1 . 3052 . . 147 TRP CA . 25063 1 661 . 1 1 152 152 TRP CB C 13 33.580 0.4 . 1 . 3054 . . 147 TRP CB . 25063 1 662 . 1 1 152 152 TRP N N 15 131.136 0.2 . 1 . 3051 . . 147 TRP N . 25063 1 663 . 1 1 153 153 LEU H H 1 7.902 0.01 . 1 . 2865 . . 148 LEU H . 25063 1 664 . 1 1 153 153 LEU C C 13 175.325 0.1 . 1 . 2866 . . 148 LEU C . 25063 1 665 . 1 1 153 153 LEU CA C 13 50.225 0.1 . 1 . 2863 . . 148 LEU CA . 25063 1 666 . 1 1 153 153 LEU CB C 13 39.602 0.4 . 1 . 2864 . . 148 LEU CB . 25063 1 667 . 1 1 153 153 LEU N N 15 125.927 0.2 . 1 . 2862 . . 148 LEU N . 25063 1 668 . 1 1 154 154 PRO C C 13 179.132 0.1 . 1 . 2683 . . 149 PRO C . 25063 1 669 . 1 1 154 154 PRO CA C 13 64.187 0.1 . 1 . 2681 . . 149 PRO CA . 25063 1 670 . 1 1 154 154 PRO CB C 13 32.120 0.4 . 1 . 2682 . . 149 PRO CB . 25063 1 671 . 1 1 155 155 GLU H H 1 8.614 0.01 . 1 . 3329 . . 150 GLU H . 25063 1 672 . 1 1 155 155 GLU C C 13 178.398 0.1 . 1 . 3327 . . 150 GLU C . 25063 1 673 . 1 1 155 155 GLU CA C 13 59.091 0.1 . 1 . 3330 . . 150 GLU CA . 25063 1 674 . 1 1 155 155 GLU CB C 13 29.221 0.4 . 1 . 3328 . . 150 GLU CB . 25063 1 675 . 1 1 155 155 GLU N N 15 114.436 0.2 . 1 . 3326 . . 150 GLU N . 25063 1 676 . 1 1 156 156 ARG H H 1 6.550 0.01 . 1 . 2439 . . 151 ARG H . 25063 1 677 . 1 1 156 156 ARG C C 13 175.108 0.1 . 1 . 2440 . . 151 ARG C . 25063 1 678 . 1 1 156 156 ARG CA C 13 52.922 0.1 . 1 . 2437 . . 151 ARG CA . 25063 1 679 . 1 1 156 156 ARG CB C 13 30.403 0.4 . 1 . 2438 . . 151 ARG CB . 25063 1 680 . 1 1 156 156 ARG N N 15 111.341 0.2 . 1 . 2436 . . 151 ARG N . 25063 1 681 . 1 1 157 157 LYS H H 1 7.526 0.01 . 1 . 2483 . . 152 LYS H . 25063 1 682 . 1 1 157 157 LYS C C 13 175.633 0.1 . 1 . 2481 . . 152 LYS C . 25063 1 683 . 1 1 157 157 LYS CA C 13 57.087 0.1 . 1 . 2484 . . 152 LYS CA . 25063 1 684 . 1 1 157 157 LYS CB C 13 28.876 0.4 . 1 . 2482 . . 152 LYS CB . 25063 1 685 . 1 1 157 157 LYS N N 15 114.067 0.2 . 1 . 2480 . . 152 LYS N . 25063 1 686 . 1 1 158 158 ILE H H 1 6.368 0.01 . 1 . 2620 . . 153 ILE H . 25063 1 687 . 1 1 158 158 ILE C C 13 173.006 0.1 . 1 . 2621 . . 153 ILE C . 25063 1 688 . 1 1 158 158 ILE CA C 13 59.992 0.1 . 1 . 2618 . . 153 ILE CA . 25063 1 689 . 1 1 158 158 ILE CB C 13 41.110 0.4 . 1 . 2619 . . 153 ILE CB . 25063 1 690 . 1 1 158 158 ILE N N 15 116.219 0.2 . 1 . 2617 . . 153 ILE N . 25063 1 691 . 1 1 159 159 LEU H H 1 8.824 0.01 . 1 . 2925 . . 154 LEU H . 25063 1 692 . 1 1 159 159 LEU C C 13 175.858 0.1 . 1 . 2927 . . 154 LEU C . 25063 1 693 . 1 1 159 159 LEU CA C 13 52.382 0.1 . 1 . 2924 . . 154 LEU CA . 25063 1 694 . 1 1 159 159 LEU CB C 13 45.707 0.4 . 1 . 2926 . . 154 LEU CB . 25063 1 695 . 1 1 159 159 LEU N N 15 127.241 0.2 . 1 . 2923 . . 154 LEU N . 25063 1 696 . 1 1 160 160 PHE H H 1 10.290 0.01 . 1 . 3259 . . 155 PHE H . 25063 1 697 . 1 1 160 160 PHE C C 13 174.380 0.1 . 1 . 3261 . . 155 PHE C . 25063 1 698 . 1 1 160 160 PHE CA C 13 57.077 0.1 . 1 . 3258 . . 155 PHE CA . 25063 1 699 . 1 1 160 160 PHE CB C 13 38.160 0.4 . 1 . 3260 . . 155 PHE CB . 25063 1 700 . 1 1 160 160 PHE N N 15 128.349 0.2 . 1 . 3257 . . 155 PHE N . 25063 1 701 . 1 1 161 161 GLY H H 1 7.857 0.01 . 1 . 3050 . . 156 GLY H . 25063 1 702 . 1 1 161 161 GLY CA C 13 43.967 0.1 . 1 . 3049 . . 156 GLY CA . 25063 1 703 . 1 1 161 161 GLY N N 15 113.438 0.2 . 1 . 3047 . . 156 GLY N . 25063 1 704 . 1 1 162 162 GLY H H 1 5.732 0.01 . 1 . 2502 . . 157 GLY H . 25063 1 705 . 1 1 162 162 GLY C C 13 176.542 0.1 . 1 . 2037 . . 157 GLY C . 25063 1 706 . 1 1 162 162 GLY CA C 13 47.367 0.1 . 1 . 2501 . . 157 GLY CA . 25063 1 707 . 1 1 162 162 GLY N N 15 104.867 0.2 . 1 . 2500 . . 157 GLY N . 25063 1 708 . 1 1 163 163 CYS H H 1 9.315 0.01 . 1 . 2940 . . 158 CYS H . 25063 1 709 . 1 1 163 163 CYS C C 13 173.970 0.1 . 1 . 2941 . . 158 CYS C . 25063 1 710 . 1 1 163 163 CYS CA C 13 60.103 0.1 . 1 . 2939 . . 158 CYS CA . 25063 1 711 . 1 1 163 163 CYS CB C 13 27.027 0.4 . 1 . 2031 . . 158 CYS CB . 25063 1 712 . 1 1 163 163 CYS N N 15 128.742 0.2 . 1 . 2938 . . 158 CYS N . 25063 1 713 . 1 1 164 164 PHE H H 1 6.975 0.01 . 1 . 2716 . . 159 PHE H . 25063 1 714 . 1 1 164 164 PHE C C 13 174.701 0.1 . 1 . 2715 . . 159 PHE C . 25063 1 715 . 1 1 164 164 PHE CA C 13 60.394 0.1 . 1 . 2717 . . 159 PHE CA . 25063 1 716 . 1 1 164 164 PHE CB C 13 40.526 0.4 . 1 . 2069 . . 159 PHE CB . 25063 1 717 . 1 1 164 164 PHE N N 15 116.465 0.2 . 1 . 2714 . . 159 PHE N . 25063 1 718 . 1 1 165 165 ILE H H 1 6.175 0.01 . 1 . 2841 . . 160 ILE H . 25063 1 719 . 1 1 165 165 ILE C C 13 179.309 0.1 . 1 . 2842 . . 160 ILE C . 25063 1 720 . 1 1 165 165 ILE CA C 13 57.922 0.1 . 1 . 2840 . . 160 ILE CA . 25063 1 721 . 1 1 165 165 ILE CB C 13 35.309 0.4 . 1 . 2218 . . 160 ILE CB . 25063 1 722 . 1 1 165 165 ILE N N 15 111.649 0.2 . 1 . 2839 . . 160 ILE N . 25063 1 723 . 1 1 166 166 LYS H H 1 6.799 0.01 . 1 . 3069 . . 161 LYS H . 25063 1 724 . 1 1 166 166 LYS CA C 13 59.410 0.1 . 1 . 3070 . . 161 LYS CA . 25063 1 725 . 1 1 166 166 LYS N N 15 121.934 0.2 . 1 . 3068 . . 161 LYS N . 25063 1 726 . 1 1 167 167 PRO CA C 13 63.279 0.5 . 1 . 2765 . . 162 PRO CA . 25063 1 727 . 1 1 168 168 TYR H H 1 7.774 0.01 . 1 . 2773 . . 163 TYR H . 25063 1 728 . 1 1 168 168 TYR CA C 13 55.933 0.5 . 1 . 2772 . . 163 TYR CA . 25063 1 729 . 1 1 168 168 TYR N N 15 114.148 0.2 . 1 . 2771 . . 163 TYR N . 25063 1 730 . 1 1 173 173 LEU CA C 13 55.033 0.5 . 1 . 2724 . . 168 LEU CA . 25063 1 731 . 1 1 174 174 GLY H H 1 8.543 0.01 . 1 . 2650 . . 169 GLY H . 25063 1 732 . 1 1 174 174 GLY CA C 13 48.070 0.1 . 1 . 2651 . . 169 GLY CA . 25063 1 733 . 1 1 174 174 GLY N N 15 109.114 0.2 . 1 . 2649 . . 169 GLY N . 25063 1 734 . 1 1 175 175 ASP H H 1 7.960 0.01 . 1 . 3025 . . 170 ASP H . 25063 1 735 . 1 1 175 175 ASP CA C 13 54.001 0.5 . 1 . 3024 . . 170 ASP CA . 25063 1 736 . 1 1 175 175 ASP N N 15 117.101 0.2 . 1 . 3023 . . 170 ASP N . 25063 1 737 . 1 1 176 176 ALA H H 1 7.242 0.01 . 1 . 3087 . . 171 ALA H . 25063 1 738 . 1 1 176 176 ALA CA C 13 52.204 0.1 . 1 . 3089 . . 171 ALA CA . 25063 1 739 . 1 1 176 176 ALA CB C 13 20.801 0.4 . 1 . 3088 . . 171 ALA CB . 25063 1 740 . 1 1 176 176 ALA N N 15 122.119 0.2 . 1 . 3086 . . 171 ALA N . 25063 1 741 . 1 1 177 177 ASN H H 1 8.251 0.01 . 1 . 2988 . . 172 ASN H . 25063 1 742 . 1 1 177 177 ASN CA C 13 51.628 0.1 . 1 . 2987 . . 172 ASN CA . 25063 1 743 . 1 1 177 177 ASN CB C 13 38.110 0.4 . 1 . 2230 . . 172 ASN CB . 25063 1 744 . 1 1 177 177 ASN N N 15 118.427 0.2 . 1 . 2986 . . 172 ASN N . 25063 1 745 . 1 1 178 178 ILE H H 1 8.353 0.01 . 1 . 3101 . . 173 ILE H . 25063 1 746 . 1 1 178 178 ILE CA C 13 62.834 0.5 . 1 . 3100 . . 173 ILE CA . 25063 1 747 . 1 1 178 178 ILE N N 15 121.833 0.2 . 1 . 3099 . . 173 ILE N . 25063 1 748 . 1 1 179 179 GLU H H 1 7.954 0.01 . 1 . 2969 . . 174 GLU H . 25063 1 749 . 1 1 179 179 GLU C C 13 178.592 0.1 . 1 . 2971 . . 174 GLU C . 25063 1 750 . 1 1 179 179 GLU CA C 13 59.063 0.5 . 1 . 2968 . . 174 GLU CA . 25063 1 751 . 1 1 179 179 GLU CB C 13 29.673 0.4 . 1 . 2970 . . 174 GLU CB . 25063 1 752 . 1 1 179 179 GLU N N 15 117.680 0.2 . 1 . 2967 . . 174 GLU N . 25063 1 753 . 1 1 180 180 ALA H H 1 7.474 0.01 . 1 . 3238 . . 175 ALA H . 25063 1 754 . 1 1 180 180 ALA C C 13 179.066 0.1 . 1 . 3239 . . 175 ALA C . 25063 1 755 . 1 1 180 180 ALA CA C 13 52.990 0.1 . 1 . 3236 . . 175 ALA CA . 25063 1 756 . 1 1 180 180 ALA CB C 13 20.252 0.4 . 1 . 3237 . . 175 ALA CB . 25063 1 757 . 1 1 180 180 ALA N N 15 118.554 0.2 . 1 . 3235 . . 175 ALA N . 25063 1 758 . 1 1 181 181 TRP H H 1 7.805 0.01 . 1 . 2981 . . 176 TRP H . 25063 1 759 . 1 1 181 181 TRP CA C 13 61.319 0.1 . 1 . 2979 . . 176 TRP CA . 25063 1 760 . 1 1 181 181 TRP CB C 13 26.897 0.4 . 1 . 2980 . . 176 TRP CB . 25063 1 761 . 1 1 181 181 TRP N N 15 119.808 0.2 . 1 . 2978 . . 176 TRP N . 25063 1 762 . 1 1 182 182 PRO C C 13 179.951 0.1 . 1 . 2609 . . 177 PRO C . 25063 1 763 . 1 1 182 182 PRO CA C 13 66.841 0.1 . 1 . 2611 . . 177 PRO CA . 25063 1 764 . 1 1 182 182 PRO CB C 13 30.520 0.4 . 1 . 2610 . . 177 PRO CB . 25063 1 765 . 1 1 183 183 LYS H H 1 7.263 0.01 . 1 . 2691 . . 178 LYS H . 25063 1 766 . 1 1 183 183 LYS C C 13 180.280 0.1 . 1 . 2690 . . 178 LYS C . 25063 1 767 . 1 1 183 183 LYS CA C 13 59.943 0.1 . 1 . 2693 . . 178 LYS CA . 25063 1 768 . 1 1 183 183 LYS CB C 13 31.464 0.4 . 1 . 2692 . . 178 LYS CB . 25063 1 769 . 1 1 183 183 LYS N N 15 118.913 0.2 . 1 . 2689 . . 178 LYS N . 25063 1 770 . 1 1 184 184 SER H H 1 8.742 0.01 . 1 . 2892 . . 179 SER H . 25063 1 771 . 1 1 184 184 SER CA C 13 60.404 0.5 . 1 . 2891 . . 179 SER CA . 25063 1 772 . 1 1 184 184 SER N N 15 118.900 0.2 . 1 . 2890 . . 179 SER N . 25063 1 773 . 1 1 185 185 ALA H H 1 9.428 0.01 . 1 . 3074 . . 180 ALA H . 25063 1 774 . 1 1 185 185 ALA CA C 13 55.025 0.5 . 1 . 3072 . . 180 ALA CA . 25063 1 775 . 1 1 185 185 ALA CB C 13 18.188 0.4 . 1 . 3073 . . 180 ALA CB . 25063 1 776 . 1 1 185 185 ALA N N 15 123.213 0.2 . 1 . 3071 . . 180 ALA N . 25063 1 777 . 1 1 186 186 LYS H H 1 8.259 0.01 . 1 . 3268 . . 181 LYS H . 25063 1 778 . 1 1 186 186 LYS CA C 13 60.148 0.5 . 1 . 3269 . . 181 LYS CA . 25063 1 779 . 1 1 186 186 LYS N N 15 122.343 0.2 . 1 . 3267 . . 181 LYS N . 25063 1 780 . 1 1 187 187 LEU H H 1 7.736 0.01 . 1 . 2460 . . 182 LEU H . 25063 1 781 . 1 1 187 187 LEU CA C 13 58.104 0.1 . 1 . 2459 . . 182 LEU CA . 25063 1 782 . 1 1 187 187 LEU N N 15 121.879 0.2 . 1 . 2458 . . 182 LEU N . 25063 1 783 . 1 1 188 188 LEU H H 1 8.181 0.01 . 1 . 3210 . . 183 LEU H . 25063 1 784 . 1 1 188 188 LEU C C 13 178.181 0.1 . 1 . 1814 . . 183 LEU C . 25063 1 785 . 1 1 188 188 LEU CA C 13 58.251 0.1 . 1 . 3209 . . 183 LEU CA . 25063 1 786 . 1 1 188 188 LEU CB C 13 41.365 0.4 . 1 . 2084 . . 183 LEU CB . 25063 1 787 . 1 1 188 188 LEU N N 15 118.612 0.2 . 1 . 3208 . . 183 LEU N . 25063 1 788 . 1 1 189 189 LYS H H 1 7.940 0.01 . 1 . 3272 . . 184 LYS H . 25063 1 789 . 1 1 189 189 LYS C C 13 177.902 0.1 . 1 . 3274 . . 184 LYS C . 25063 1 790 . 1 1 189 189 LYS CA C 13 59.209 0.1 . 1 . 3271 . . 184 LYS CA . 25063 1 791 . 1 1 189 189 LYS CB C 13 31.947 0.4 . 1 . 3273 . . 184 LYS CB . 25063 1 792 . 1 1 189 189 LYS N N 15 117.415 0.2 . 1 . 3270 . . 184 LYS N . 25063 1 793 . 1 1 190 190 SER H H 1 7.736 0.01 . 1 . 3131 . . 185 SER H . 25063 1 794 . 1 1 190 190 SER C C 13 176.162 0.1 . 1 . 3129 . . 185 SER C . 25063 1 795 . 1 1 190 190 SER CA C 13 60.828 0.1 . 1 . 3132 . . 185 SER CA . 25063 1 796 . 1 1 190 190 SER CB C 13 62.930 0.4 . 1 . 3130 . . 185 SER CB . 25063 1 797 . 1 1 190 190 SER N N 15 113.128 0.2 . 1 . 3128 . . 185 SER N . 25063 1 798 . 1 1 191 191 LYS H H 1 7.524 0.01 . 1 . 3179 . . 186 LYS H . 25063 1 799 . 1 1 191 191 LYS C C 13 178.227 0.1 . 1 . 3177 . . 186 LYS C . 25063 1 800 . 1 1 191 191 LYS CA C 13 57.875 0.1 . 1 . 3180 . . 186 LYS CA . 25063 1 801 . 1 1 191 191 LYS CB C 13 32.605 0.4 . 1 . 3178 . . 186 LYS CB . 25063 1 802 . 1 1 191 191 LYS N N 15 120.651 0.2 . 1 . 3176 . . 186 LYS N . 25063 1 803 . 1 1 192 192 TYR H H 1 7.546 0.01 . 1 . 3039 . . 187 TYR H . 25063 1 804 . 1 1 192 192 TYR C C 13 175.454 0.1 . 1 . 3038 . . 187 TYR C . 25063 1 805 . 1 1 192 192 TYR CA C 13 56.721 0.1 . 1 . 3041 . . 187 TYR CA . 25063 1 806 . 1 1 192 192 TYR CB C 13 37.426 0.4 . 1 . 3040 . . 187 TYR CB . 25063 1 807 . 1 1 192 192 TYR N N 15 114.111 0.2 . 1 . 3037 . . 187 TYR N . 25063 1 808 . 1 1 193 193 GLY H H 1 7.115 0.01 . 1 . 2674 . . 188 GLY H . 25063 1 809 . 1 1 193 193 GLY C C 13 174.633 0.1 . 1 . 2673 . . 188 GLY C . 25063 1 810 . 1 1 193 193 GLY CA C 13 47.088 0.1 . 1 . 2675 . . 188 GLY CA . 25063 1 811 . 1 1 193 193 GLY N N 15 105.869 0.2 . 1 . 2672 . . 188 GLY N . 25063 1 812 . 1 1 194 194 LYS H H 1 7.482 0.01 . 1 . 2832 . . 189 LYS H . 25063 1 813 . 1 1 194 194 LYS C C 13 176.156 0.1 . 1 . 2833 . . 189 LYS C . 25063 1 814 . 1 1 194 194 LYS CA C 13 55.214 0.1 . 1 . 2830 . . 189 LYS CA . 25063 1 815 . 1 1 194 194 LYS CB C 13 30.703 0.4 . 1 . 2831 . . 189 LYS CB . 25063 1 816 . 1 1 194 194 LYS N N 15 115.410 0.2 . 1 . 2829 . . 189 LYS N . 25063 1 817 . 1 1 195 195 ALA H H 1 7.663 0.01 . 1 . 2753 . . 190 ALA H . 25063 1 818 . 1 1 195 195 ALA C C 13 176.595 0.1 . 1 . 2754 . . 190 ALA C . 25063 1 819 . 1 1 195 195 ALA CA C 13 53.784 0.1 . 1 . 2751 . . 190 ALA CA . 25063 1 820 . 1 1 195 195 ALA CB C 13 18.767 0.4 . 1 . 2752 . . 190 ALA CB . 25063 1 821 . 1 1 195 195 ALA N N 15 122.118 0.2 . 1 . 2750 . . 190 ALA N . 25063 1 822 . 1 1 196 196 LYS H H 1 9.266 0.01 . 1 . 3308 . . 191 LYS H . 25063 1 823 . 1 1 196 196 LYS C C 13 176.880 0.1 . 1 . 3309 . . 191 LYS C . 25063 1 824 . 1 1 196 196 LYS CA C 13 57.884 0.1 . 1 . 3306 . . 191 LYS CA . 25063 1 825 . 1 1 196 196 LYS CB C 13 33.292 0.4 . 1 . 3307 . . 191 LYS CB . 25063 1 826 . 1 1 196 196 LYS N N 15 122.686 0.2 . 1 . 3305 . . 191 LYS N . 25063 1 827 . 1 1 197 197 LEU H H 1 7.213 0.01 . 1 . 2699 . . 192 LEU H . 25063 1 828 . 1 1 197 197 LEU C C 13 175.445 0.1 . 1 . 2701 . . 192 LEU C . 25063 1 829 . 1 1 197 197 LEU CA C 13 53.107 0.1 . 1 . 2698 . . 192 LEU CA . 25063 1 830 . 1 1 197 197 LEU CB C 13 46.835 0.4 . 1 . 2700 . . 192 LEU CB . 25063 1 831 . 1 1 197 197 LEU N N 15 114.458 0.2 . 1 . 2697 . . 192 LEU N . 25063 1 832 . 1 1 198 198 VAL H H 1 9.065 0.01 . 1 . 2664 . . 193 VAL H . 25063 1 833 . 1 1 198 198 VAL C C 13 174.213 0.1 . 1 . 2666 . . 193 VAL C . 25063 1 834 . 1 1 198 198 VAL CA C 13 60.588 0.1 . 1 . 2663 . . 193 VAL CA . 25063 1 835 . 1 1 198 198 VAL CB C 13 32.684 0.4 . 1 . 2665 . . 193 VAL CB . 25063 1 836 . 1 1 198 198 VAL N N 15 122.023 0.2 . 1 . 2662 . . 193 VAL N . 25063 1 837 . 1 1 199 199 VAL H H 1 9.130 0.01 . 1 . 2533 . . 194 VAL H . 25063 1 838 . 1 1 199 199 VAL C C 13 174.741 0.1 . 1 . 2094 . . 194 VAL C . 25063 1 839 . 1 1 199 199 VAL CA C 13 59.084 0.1 . 1 . 2532 . . 194 VAL CA . 25063 1 840 . 1 1 199 199 VAL CB C 13 33.085 0.4 . 1 . 2093 . . 194 VAL CB . 25063 1 841 . 1 1 199 199 VAL N N 15 126.033 0.2 . 1 . 2531 . . 194 VAL N . 25063 1 842 . 1 1 202 202 HIS CA C 13 54.800 0.5 . 1 . 3075 . . 197 HIS CA . 25063 1 843 . 1 1 203 203 SER H H 1 7.119 0.01 . 1 . 2443 . . 198 SER H . 25063 1 844 . 1 1 203 203 SER CA C 13 57.648 0.1 . 1 . 2442 . . 198 SER CA . 25063 1 845 . 1 1 203 203 SER CB C 13 63.172 0.4 . 1 . 2444 . . 198 SER CB . 25063 1 846 . 1 1 203 203 SER N N 15 111.514 0.2 . 1 . 2441 . . 198 SER N . 25063 1 847 . 1 1 204 204 GLU H H 1 8.265 0.01 . 1 . 2638 . . 199 GLU H . 25063 1 848 . 1 1 204 204 GLU C C 13 176.551 0.1 . 1 . 2639 . . 199 GLU C . 25063 1 849 . 1 1 204 204 GLU CA C 13 56.954 0.1 . 1 . 2636 . . 199 GLU CA . 25063 1 850 . 1 1 204 204 GLU CB C 13 29.870 0.4 . 1 . 2637 . . 199 GLU CB . 25063 1 851 . 1 1 204 204 GLU N N 15 117.304 0.2 . 1 . 2635 . . 199 GLU N . 25063 1 852 . 1 1 205 205 VAL H H 1 7.965 0.01 . 1 . 2709 . . 200 VAL H . 25063 1 853 . 1 1 205 205 VAL C C 13 176.516 0.1 . 1 . 2711 . . 200 VAL C . 25063 1 854 . 1 1 205 205 VAL CA C 13 63.979 0.1 . 1 . 2708 . . 200 VAL CA . 25063 1 855 . 1 1 205 205 VAL CB C 13 31.402 0.4 . 1 . 2710 . . 200 VAL CB . 25063 1 856 . 1 1 205 205 VAL N N 15 118.323 0.2 . 1 . 2707 . . 200 VAL N . 25063 1 857 . 1 1 206 206 GLY H H 1 8.125 0.01 . 1 . 3221 . . 201 GLY H . 25063 1 858 . 1 1 206 206 GLY C C 13 172.132 0.1 . 1 . 3222 . . 201 GLY C . 25063 1 859 . 1 1 206 206 GLY CA C 13 45.136 0.1 . 1 . 3220 . . 201 GLY CA . 25063 1 860 . 1 1 206 206 GLY N N 15 114.183 0.2 . 1 . 3219 . . 201 GLY N . 25063 1 861 . 1 1 207 207 ASP H H 1 7.992 0.01 . 1 . 2857 . . 202 ASP H . 25063 1 862 . 1 1 207 207 ASP CA C 13 52.271 0.1 . 1 . 2856 . . 202 ASP CA . 25063 1 863 . 1 1 207 207 ASP CB C 13 41.542 0.4 . 1 . 2858 . . 202 ASP CB . 25063 1 864 . 1 1 207 207 ASP N N 15 120.615 0.2 . 1 . 2855 . . 202 ASP N . 25063 1 865 . 1 1 208 208 ALA H H 1 8.204 0.01 . 1 . 2598 . . 203 ALA H . 25063 1 866 . 1 1 208 208 ALA CA C 13 55.104 0.1 . 1 . 2596 . . 203 ALA CA . 25063 1 867 . 1 1 208 208 ALA CB C 13 17.489 0.4 . 1 . 2597 . . 203 ALA CB . 25063 1 868 . 1 1 208 208 ALA N N 15 116.208 0.2 . 1 . 2595 . . 203 ALA N . 25063 1 869 . 1 1 209 209 SER H H 1 9.183 0.01 . 1 . 2642 . . 204 SER H . 25063 1 870 . 1 1 209 209 SER CA C 13 62.262 0.1 . 1 . 2641 . . 204 SER CA . 25063 1 871 . 1 1 209 209 SER N N 15 119.531 0.2 . 1 . 2640 . . 204 SER N . 25063 1 872 . 1 1 210 210 LEU H H 1 8.110 0.01 . 1 . 3213 . . 205 LEU H . 25063 1 873 . 1 1 210 210 LEU CA C 13 58.291 0.1 . 1 . 3212 . . 205 LEU CA . 25063 1 874 . 1 1 210 210 LEU CB C 13 40.895 0.4 . 1 . 2245 . . 205 LEU CB . 25063 1 875 . 1 1 210 210 LEU N N 15 119.733 0.2 . 1 . 3211 . . 205 LEU N . 25063 1 876 . 1 1 213 213 LEU CA C 13 58.102 0.5 . 1 . 3117 . . 208 LEU CA . 25063 1 877 . 1 1 214 214 THR H H 1 7.321 0.01 . 1 . 3193 . . 209 THR H . 25063 1 878 . 1 1 214 214 THR CA C 13 67.551 0.5 . 1 . 3191 . . 209 THR CA . 25063 1 879 . 1 1 214 214 THR CB C 13 69.419 0.4 . 1 . 3192 . . 209 THR CB . 25063 1 880 . 1 1 214 214 THR N N 15 113.854 0.2 . 1 . 3190 . . 209 THR N . 25063 1 881 . 1 1 215 215 LEU H H 1 7.019 0.01 . 1 . 3036 . . 210 LEU H . 25063 1 882 . 1 1 215 215 LEU CA C 13 58.671 0.1 . 1 . 3035 . . 210 LEU CA . 25063 1 883 . 1 1 215 215 LEU N N 15 121.331 0.2 . 1 . 3034 . . 210 LEU N . 25063 1 884 . 1 1 216 216 GLU H H 1 8.029 0.01 . 1 . 2826 . . 211 GLU H . 25063 1 885 . 1 1 216 216 GLU CA C 13 59.503 0.1 . 1 . 2828 . . 211 GLU CA . 25063 1 886 . 1 1 216 216 GLU CB C 13 29.384 0.4 . 1 . 2827 . . 211 GLU CB . 25063 1 887 . 1 1 216 216 GLU N N 15 116.827 0.2 . 1 . 2825 . . 211 GLU N . 25063 1 888 . 1 1 217 217 GLN H H 1 8.181 0.01 . 1 . 3150 . . 212 GLN H . 25063 1 889 . 1 1 217 217 GLN CA C 13 58.001 0.1 . 1 . 3149 . . 212 GLN CA . 25063 1 890 . 1 1 217 217 GLN CB C 13 31.375 0.4 . 1 . 3151 . . 212 GLN CB . 25063 1 891 . 1 1 217 217 GLN N N 15 118.049 0.2 . 1 . 3148 . . 212 GLN N . 25063 1 892 . 1 1 218 218 ALA H H 1 8.248 0.01 . 1 . 2776 . . 213 ALA H . 25063 1 893 . 1 1 218 218 ALA CA C 13 54.982 0.5 . 1 . 2775 . . 213 ALA CA . 25063 1 894 . 1 1 218 218 ALA N N 15 124.051 0.2 . 1 . 2774 . . 213 ALA N . 25063 1 895 . 1 1 219 219 VAL H H 1 8.272 0.01 . 1 . 3028 . . 214 VAL H . 25063 1 896 . 1 1 219 219 VAL CA C 13 67.044 0.5 . 1 . 3027 . . 214 VAL CA . 25063 1 897 . 1 1 219 219 VAL N N 15 119.679 0.2 . 1 . 3026 . . 214 VAL N . 25063 1 898 . 1 1 220 220 LYS H H 1 7.788 0.01 . 1 . 3207 . . 215 LYS H . 25063 1 899 . 1 1 220 220 LYS CA C 13 59.706 0.5 . 1 . 3205 . . 215 LYS CA . 25063 1 900 . 1 1 220 220 LYS CB C 13 32.310 0.4 . 1 . 3206 . . 215 LYS CB . 25063 1 901 . 1 1 220 220 LYS N N 15 120.355 0.2 . 1 . 3204 . . 215 LYS N . 25063 1 902 . 1 1 221 221 GLY H H 1 8.166 0.01 . 1 . 2536 . . 216 GLY H . 25063 1 903 . 1 1 221 221 GLY CA C 13 46.372 0.1 . 1 . 2535 . . 216 GLY CA . 25063 1 904 . 1 1 221 221 GLY N N 15 105.866 0.2 . 1 . 2534 . . 216 GLY N . 25063 1 905 . 1 1 222 222 LEU H H 1 7.895 0.01 . 1 . 2530 . . 217 LEU H . 25063 1 906 . 1 1 222 222 LEU CA C 13 57.711 0.5 . 1 . 2529 . . 217 LEU CA . 25063 1 907 . 1 1 222 222 LEU N N 15 123.267 0.2 . 1 . 2528 . . 217 LEU N . 25063 1 908 . 1 1 223 223 ASN H H 1 8.228 0.01 . 1 . 3066 . . 218 ASN H . 25063 1 909 . 1 1 223 223 ASN CA C 13 55.884 0.5 . 1 . 3065 . . 218 ASN CA . 25063 1 910 . 1 1 223 223 ASN CB C 13 38.305 0.4 . 1 . 3067 . . 218 ASN CB . 25063 1 911 . 1 1 223 223 ASN N N 15 118.733 0.2 . 1 . 3064 . . 218 ASN N . 25063 1 912 . 1 1 224 224 GLU H H 1 8.256 0.01 . 1 . 3188 . . 219 GLU H . 25063 1 913 . 1 1 224 224 GLU CA C 13 58.039 0.5 . 1 . 3187 . . 219 GLU CA . 25063 1 914 . 1 1 224 224 GLU CB C 13 29.737 0.4 . 1 . 3189 . . 219 GLU CB . 25063 1 915 . 1 1 224 224 GLU N N 15 118.667 0.2 . 1 . 3186 . . 219 GLU N . 25063 1 916 . 1 1 225 225 SER H H 1 7.706 0.01 . 1 . 2580 . . 220 SER H . 25063 1 917 . 1 1 225 225 SER CA C 13 60.054 0.5 . 1 . 2581 . . 220 SER CA . 25063 1 918 . 1 1 225 225 SER CB C 13 63.842 0.4 . 1 . 2579 . . 220 SER CB . 25063 1 919 . 1 1 225 225 SER N N 15 114.729 0.2 . 1 . 2578 . . 220 SER N . 25063 1 920 . 1 1 226 226 LYS H H 1 7.560 0.01 . 1 . 2802 . . 221 LYS H . 25063 1 921 . 1 1 226 226 LYS CA C 13 55.901 0.1 . 1 . 2800 . . 221 LYS CA . 25063 1 922 . 1 1 226 226 LYS CB C 13 32.546 0.4 . 1 . 2801 . . 221 LYS CB . 25063 1 923 . 1 1 226 226 LYS N N 15 120.970 0.2 . 1 . 2799 . . 221 LYS N . 25063 1 924 . 1 1 227 227 LYS H H 1 7.788 0.01 . 1 . 2608 . . 222 LYS H . 25063 1 925 . 1 1 227 227 LYS N N 15 122.568 0.2 . 1 . 2607 . . 222 LYS N . 25063 1 926 . 1 1 228 228 PRO CA C 13 63.218 0.5 . 1 . 2461 . . 223 PRO CA . 25063 1 927 . 1 1 228 228 PRO CB C 13 32.088 0.4 . 1 . 2271 . . 223 PRO CB . 25063 1 928 . 1 1 229 229 SER H H 1 8.299 0.01 . 1 . 3320 . . 224 SER H . 25063 1 929 . 1 1 229 229 SER CA C 13 58.293 0.5 . 1 . 3318 . . 224 SER CA . 25063 1 930 . 1 1 229 229 SER CB C 13 64.073 0.4 . 1 . 3319 . . 224 SER CB . 25063 1 931 . 1 1 229 229 SER N N 15 116.468 0.2 . 1 . 3317 . . 224 SER N . 25063 1 932 . 1 1 230 230 LYS H H 1 8.105 0.01 . 1 . 2634 . . 225 LYS H . 25063 1 933 . 1 1 230 230 LYS CA C 13 54.070 0.5 . 1 . 2632 . . 225 LYS CA . 25063 1 934 . 1 1 230 230 LYS CB C 13 32.853 0.4 . 1 . 2633 . . 225 LYS CB . 25063 1 935 . 1 1 230 230 LYS N N 15 123.653 0.2 . 1 . 2631 . . 225 LYS N . 25063 1 936 . 1 1 231 231 PRO CA C 13 63.377 0.5 . 1 . 2952 . . 226 PRO CA . 25063 1 937 . 1 1 231 231 PRO CB C 13 32.068 0.4 . 1 . 2953 . . 226 PRO CB . 25063 1 938 . 1 1 232 232 SER H H 1 8.269 0.01 . 1 . 2526 . . 227 SER H . 25063 1 939 . 1 1 232 232 SER C C 13 173.851 0.1 . 1 . 2527 . . 227 SER C . 25063 1 940 . 1 1 232 232 SER CA C 13 58.273 0.1 . 1 . 2524 . . 227 SER CA . 25063 1 941 . 1 1 232 232 SER CB C 13 63.873 0.4 . 1 . 2525 . . 227 SER CB . 25063 1 942 . 1 1 232 232 SER N N 15 116.175 0.2 . 1 . 2523 . . 227 SER N . 25063 1 943 . 1 1 233 233 ASN H H 1 7.896 0.01 . 1 . 3109 . . 228 ASN H . 25063 1 944 . 1 1 233 233 ASN C C 13 179.741 0.1 . 1 . 3111 . . 228 ASN C . 25063 1 945 . 1 1 233 233 ASN CA C 13 54.956 0.1 . 1 . 3108 . . 228 ASN CA . 25063 1 946 . 1 1 233 233 ASN CB C 13 40.242 0.4 . 1 . 3110 . . 228 ASN CB . 25063 1 947 . 1 1 233 233 ASN N N 15 125.442 0.2 . 1 . 3107 . . 228 ASN N . 25063 1 stop_ save_