data_25019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25019 _Entry.Title ; Sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase-folate binary complex at pH 7.0 and 308 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-13 _Entry.Accession_date 2014-06-13 _Entry.Last_release_date 2015-11-23 _Entry.Original_release_date 2015-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; This entry includes the sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase-folate binary complex at pH 7.0 and 308 K. ; _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 Sunilkumar 'Puthenpurackal Narayanan' . . . 25019 2 Akihiro Maeno . . . 25019 3 Yuji Wada . . . 25019 4 Shin-ichi Tate . . . 25019 5 Kazuyuki Akasaka . . . 25019 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Prof. Akasaka group; Japan' . 25019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 295 25019 '15N chemical shifts' 140 25019 '1H chemical shifts' 140 25019 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 . . 2015-11-20 2014-06-13 update BMRB 'update entry citation' 25019 1 . . 2014-07-14 2014-06-13 original author 'original release' 25019 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25019 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26482924 _Citation.Full_citation . _Citation.Title ; Sequential backbone resonance assignments of the E. coli dihydrofolate reductase Gly67Val mutant: folate complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2015 _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 Sunilkumar 'Puthenpurackal Narayanan' . . . 25019 1 2 Akihiro Maeno . . . 25019 1 3 Yuji Wada . . . 25019 1 4 Shin-ichi Tate . . . 25019 1 5 Kazuyuki Akasaka . . . 25019 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'dhfr folate complex' 25019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25019 _Assembly.ID 1 _Assembly.Name DHFR-folate _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DHFR 1 $DHFR A . yes native no no . . . 25019 1 2 folate 2 $entity_FOL B . no native no no . . . 25019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 25019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11492 . Dihydrofolate_Reductase_from_E._coli . . . . . 100.00 158 99.37 99.37 2.64e-111 . . . . 25019 1 2 no BMRB 4554 . "Dihydrofolate reductase" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 3 no PDB 1DDR . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Urea" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 4 no PDB 1DDS . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 5 no PDB 1DHI . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.00 159 98.74 99.37 2.47e-112 . . . . 25019 1 6 no PDB 1DHJ . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.00 159 98.11 98.74 3.29e-111 . . . . 25019 1 7 no PDB 1DRA . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 98.74 100.00 1.84e-112 . . . . 25019 1 8 no PDB 1DRB . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 98.74 99.37 1.01e-111 . . . . 25019 1 9 no PDB 1DRE . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 10 no PDB 1DRH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 11 no PDB 1DYH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 12 no PDB 1DYI . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 13 no PDB 1DYJ . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 14 no PDB 1JOL . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 15 no PDB 1JOM . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 16 no PDB 1RA1 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 17 no PDB 1RA2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 18 no PDB 1RA3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 19 no PDB 1RA8 . "Dihydrofolate Reductase Complexed With Folate And 2- Monophosphoadenosine 5'-diphosphoribose" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 20 no PDB 1RA9 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 21 no PDB 1RB2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 22 no PDB 1RB3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 23 no PDB 1RC4 . "Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized " . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 24 no PDB 1RD7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 25 no PDB 1RE7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 26 no PDB 1RF7 . "Structure Of Dihydrofolate Reductase Complexed With Dihydrofolate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 27 no PDB 1RG7 . "Dihydrofolate Reductase Complexed With Methotrexate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 28 no PDB 1RH3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 29 no PDB 1RX1 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (reduced Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 30 no PDB 1RX2 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 31 no PDB 1RX3 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 32 no PDB 1RX4 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And 2'-monophosphoadenosine 5'- Diphosphorib" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 33 no PDB 1RX5 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 34 no PDB 1RX6 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosph" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 35 no PDB 1RX7 . "Structure Of Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 36 no PDB 1RX8 . "Dihydrofolate Reductase Complexed With Folate And 2'- Monophosphoadenosine 5'-Diphosphoribose" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 37 no PDB 1RX9 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 38 no PDB 1TDR . "Expression, Characterization, And Crystallographic Analysis Of Telluromethionyl Dihydrofolate Reductase" . . . . . 100.00 159 98.74 100.00 1.46e-112 . . . . 25019 1 39 no PDB 2ANO . "Crystal Structure Of E.coli Dihydrofolate Reductase In Complex With Nadph And The Inhibitor Ms-sh08-17" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 40 no PDB 2ANQ . "Crystal Structure Of E.coli Dhfr In Complex With Nadph And The Inhibitor Compound 10a." . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 41 no PDB 2DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.00 159 98.74 100.00 4.22e-112 . . . . 25019 1 42 no PDB 2INQ . "Neutron Crystal Structure Of Escherichia Coli Dihydrofolate Reductase Bound To The Anti-Cancer Drug, Methotrexate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 43 no PDB 3DAU . "Crystal Structure Of The Ternary Mtx Nadph Complex Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 44 no PDB 3DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 45 no PDB 3K74 . "Disruption Of Protein Dynamics By An Allosteric Effector Antibody" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 46 no PDB 3KFY . "Dynamic Switching And Partial Occupancies Of A Small Molecule Inhibitor Complex Of Dhfr" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 47 no PDB 3OCH . "Chemically Self-Assembled Antibody Nanorings (Csans): Design And Characterization Of An Anti-Cd3 Igm Biomimetic" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 48 no PDB 3QL0 . "Crystal Structure Of N23pp/s148a Mutant Of E. Coli Dihydrofolate Reductase" . . . . . 100.63 160 98.13 98.75 3.90e-110 . . . . 25019 1 49 no PDB 3QL3 . "Re-refined Coordinates For Pdb Entry 1rx2" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 50 no PDB 3QYL . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 51 no PDB 3QYO . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 52 no PDB 3R33 . "Evidence For Dynamic Motion In Proteins As A Mechanism For Ligand Dissociation" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 53 no PDB 4DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 159 98.74 100.00 1.46e-112 . . . . 25019 1 54 no PDB 4EIG . "Ca1698 Camel Antibody Fragment In Complex With Dhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 55 no PDB 4EIZ . "Structure Of Nb113 Bound To Apodhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 56 no PDB 4EJ1 . "Binding Of Nb113 Camelid Antibody Fragment With The Binary Dhfr:folate Complex" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 57 no PDB 4FHB . "Enhancing Dhfr Catalysis By Binding Of An Allosteric Regulator Nanobody (nb179)" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 58 no PDB 4I13 . "Nanobody Ca1697 Binding To The Dhfr.folate Binary Complex" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 59 no PDB 4I1N . "R104a-ca1697 Nanobody Binding To The Binary Dhfr.folate Complex" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 60 no PDB 4KJJ . "Cryogenic Wt Dhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 61 no PDB 4KJK . "Room Temperature Wt Dhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 62 no PDB 4KJL . "Room Temperature N23pps148a Dhfr" . . . . . 100.63 160 98.13 98.75 3.90e-110 . . . . 25019 1 63 no PDB 4NX6 . "Single Room Temperature Model Of Dhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 64 no PDB 4NX7 . "Single Cryogenic Temperature Model Of Dhfr" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 65 no PDB 4P3Q . "Room-temperature Wt Dhfr, Time-averaged Ensemble" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 66 no PDB 4P3R . "Cryogenic Wt Dhfr, Time-averaged Ensemble" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 67 no PDB 4P66 . "Electrostatics Of Active Site Microenvironments Of E. Coli Dhfr" . . . . . 100.00 159 98.11 98.11 1.26e-110 . . . . 25019 1 68 no PDB 4P68 . "Electrostatics Of Active Site Microenvironments For E. Coli Dhfr" . . . . . 100.00 159 98.11 98.11 1.05e-110 . . . . 25019 1 69 no PDB 4PSS . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 70 no PDB 4PST . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 277 K" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 71 no PDB 4PSY . "100k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 72 no PDB 4PTH . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 73 no PDB 4PTJ . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 277k" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 74 no PDB 4QLE . "Crystal Structure Of I14a Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 99.37 99.37 4.16e-113 . . . . 25019 1 75 no PDB 4QLF . "Crystal Structure Of I14g Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 99.37 99.37 1.32e-112 . . . . 25019 1 76 no PDB 4QLG . "Crystal Structure Of I14v Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 99.37 100.00 1.10e-113 . . . . 25019 1 77 no PDB 4RGC . "277k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 99.37 99.37 2.24e-112 . . . . 25019 1 78 no PDB 5CC9 . "L28f E.coli Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Oxidized Nicotinamide Adenine Dinucleotide" . . . . . 100.00 159 99.37 99.37 2.57e-113 . . . . 25019 1 79 no PDB 5CCC . "Wild-type E.coli Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Oxidized Nicotinamide Adenine Dinucle" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 80 no PDB 5DFR . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 81 no PDB 6DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 82 no PDB 7DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.00 159 99.37 100.00 4.07e-113 . . . . 25019 1 83 no DBJ BAA05974 . "fusion protein, composed of HCV p21 (NS2), E.coli dihydroforate reductase, substrate polypeptide for HCV serine proteinase and " . . . . . 99.37 847 100.00 100.00 1.22e-105 . . . . 25019 1 84 no DBJ BAB33474 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 159 99.37 99.37 2.47e-112 . . . . 25019 1 85 no DBJ BAB96616 . "dihydrofolate reductase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 86 no DBJ BAG75573 . "dihydrofolate reductase [Escherichia coli SE11]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 87 no DBJ BAI23410 . "dihydrofolate reductase [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 88 no EMBL CAA28755 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 159 98.74 99.37 5.37e-112 . . . . 25019 1 89 no EMBL CAD01243 . "dihydrofolate reductase type I [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 159 97.48 98.74 7.29e-112 . . . . 25019 1 90 no EMBL CAP74618 . "Dihydrofolate reductase [Escherichia coli LF82]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 91 no EMBL CAQ30568 . "dihydrofolate reductase [Escherichia coli BL21(DE3)]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 92 no EMBL CAQ87642 . "dihydrofolate reductase [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 93 no GB AAA87976 . "dihydrofolate reductase [Escherichia coli]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 94 no GB AAC73159 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 95 no GB AAG54351 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 159 99.37 99.37 2.47e-112 . . . . 25019 1 96 no GB AAN41711 . "dihydrofolate reductase type I [Shigella flexneri 2a str. 301]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 97 no GB AAN78554 . "Dihydrofolate reductase [Escherichia coli CFT073]" . . . . . 100.00 204 100.00 100.00 1.02e-113 . . . . 25019 1 98 no PIR AC0513 . "dihydrofolate reductase type I [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 159 97.48 98.74 7.29e-112 . . . . 25019 1 99 no REF NP_308078 . "dihydrofolate reductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 159 99.37 99.37 2.47e-112 . . . . 25019 1 100 no REF NP_414590 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 101 no REF NP_454699 . "dihydrofolate reductase type I [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 159 97.48 98.74 7.29e-112 . . . . 25019 1 102 no REF NP_706004 . "dihydrofolate reductase [Shigella flexneri 2a str. 301]" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 103 no REF WP_000378105 . "MULTISPECIES: dihydrofolate reductase [Proteobacteria]" . . . . . 100.00 196 100.00 100.00 1.21e-113 . . . . 25019 1 104 no SP P0ABQ4 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 105 no SP P0ABQ5 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 1 106 no SP P0ABQ6 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 159 100.00 100.00 6.63e-114 . . . . 25019 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 . MET . 25019 1 2 . ILE . 25019 1 3 . SER . 25019 1 4 . LEU . 25019 1 5 . ILE . 25019 1 6 . ALA . 25019 1 7 . ALA . 25019 1 8 . LEU . 25019 1 9 . ALA . 25019 1 10 . VAL . 25019 1 11 . ASP . 25019 1 12 . ARG . 25019 1 13 . VAL . 25019 1 14 . ILE . 25019 1 15 . GLY . 25019 1 16 . MET . 25019 1 17 . GLU . 25019 1 18 . ASN . 25019 1 19 . ALA . 25019 1 20 . MET . 25019 1 21 . PRO . 25019 1 22 . TRP . 25019 1 23 . ASN . 25019 1 24 . LEU . 25019 1 25 . PRO . 25019 1 26 . ALA . 25019 1 27 . ASP . 25019 1 28 . LEU . 25019 1 29 . ALA . 25019 1 30 . TRP . 25019 1 31 . PHE . 25019 1 32 . LYS . 25019 1 33 . ARG . 25019 1 34 . ASN . 25019 1 35 . THR . 25019 1 36 . LEU . 25019 1 37 . ASN . 25019 1 38 . LYS . 25019 1 39 . PRO . 25019 1 40 . VAL . 25019 1 41 . ILE . 25019 1 42 . MET . 25019 1 43 . GLY . 25019 1 44 . ARG . 25019 1 45 . HIS . 25019 1 46 . THR . 25019 1 47 . TRP . 25019 1 48 . GLU . 25019 1 49 . SER . 25019 1 50 . ILE . 25019 1 51 . GLY . 25019 1 52 . ARG . 25019 1 53 . PRO . 25019 1 54 . LEU . 25019 1 55 . PRO . 25019 1 56 . GLY . 25019 1 57 . ARG . 25019 1 58 . LYS . 25019 1 59 . ASN . 25019 1 60 . ILE . 25019 1 61 . ILE . 25019 1 62 . LEU . 25019 1 63 . SER . 25019 1 64 . SER . 25019 1 65 . GLN . 25019 1 66 . PRO . 25019 1 67 . GLY . 25019 1 68 . THR . 25019 1 69 . ASP . 25019 1 70 . ASP . 25019 1 71 . ARG . 25019 1 72 . VAL . 25019 1 73 . THR . 25019 1 74 . TRP . 25019 1 75 . VAL . 25019 1 76 . LYS . 25019 1 77 . SER . 25019 1 78 . VAL . 25019 1 79 . ASP . 25019 1 80 . GLU . 25019 1 81 . ALA . 25019 1 82 . ILE . 25019 1 83 . ALA . 25019 1 84 . ALA . 25019 1 85 . CYS . 25019 1 86 . GLY . 25019 1 87 . ASP . 25019 1 88 . VAL . 25019 1 89 . PRO . 25019 1 90 . GLU . 25019 1 91 . ILE . 25019 1 92 . MET . 25019 1 93 . VAL . 25019 1 94 . ILE . 25019 1 95 . GLY . 25019 1 96 . GLY . 25019 1 97 . GLY . 25019 1 98 . ARG . 25019 1 99 . VAL . 25019 1 100 . TYR . 25019 1 101 . GLU . 25019 1 102 . GLN . 25019 1 103 . PHE . 25019 1 104 . LEU . 25019 1 105 . PRO . 25019 1 106 . LYS . 25019 1 107 . ALA . 25019 1 108 . GLN . 25019 1 109 . LYS . 25019 1 110 . LEU . 25019 1 111 . TYR . 25019 1 112 . LEU . 25019 1 113 . THR . 25019 1 114 . HIS . 25019 1 115 . ILE . 25019 1 116 . ASP . 25019 1 117 . ALA . 25019 1 118 . GLU . 25019 1 119 . VAL . 25019 1 120 . GLU . 25019 1 121 . GLY . 25019 1 122 . ASP . 25019 1 123 . THR . 25019 1 124 . HIS . 25019 1 125 . PHE . 25019 1 126 . PRO . 25019 1 127 . ASP . 25019 1 128 . TYR . 25019 1 129 . GLU . 25019 1 130 . PRO . 25019 1 131 . ASP . 25019 1 132 . ASP . 25019 1 133 . TRP . 25019 1 134 . GLU . 25019 1 135 . SER . 25019 1 136 . VAL . 25019 1 137 . PHE . 25019 1 138 . SER . 25019 1 139 . GLU . 25019 1 140 . PHE . 25019 1 141 . HIS . 25019 1 142 . ASP . 25019 1 143 . ALA . 25019 1 144 . ASP . 25019 1 145 . ALA . 25019 1 146 . GLN . 25019 1 147 . ASN . 25019 1 148 . SER . 25019 1 149 . HIS . 25019 1 150 . SER . 25019 1 151 . TYR . 25019 1 152 . CYS . 25019 1 153 . PHE . 25019 1 154 . GLU . 25019 1 155 . ILE . 25019 1 156 . LEU . 25019 1 157 . GLU . 25019 1 158 . ARG . 25019 1 159 . ARG . 25019 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 25019 1 . ILE 2 2 25019 1 . SER 3 3 25019 1 . LEU 4 4 25019 1 . ILE 5 5 25019 1 . ALA 6 6 25019 1 . ALA 7 7 25019 1 . LEU 8 8 25019 1 . ALA 9 9 25019 1 . VAL 10 10 25019 1 . ASP 11 11 25019 1 . ARG 12 12 25019 1 . VAL 13 13 25019 1 . ILE 14 14 25019 1 . GLY 15 15 25019 1 . MET 16 16 25019 1 . GLU 17 17 25019 1 . ASN 18 18 25019 1 . ALA 19 19 25019 1 . MET 20 20 25019 1 . PRO 21 21 25019 1 . TRP 22 22 25019 1 . ASN 23 23 25019 1 . LEU 24 24 25019 1 . PRO 25 25 25019 1 . ALA 26 26 25019 1 . ASP 27 27 25019 1 . LEU 28 28 25019 1 . ALA 29 29 25019 1 . TRP 30 30 25019 1 . PHE 31 31 25019 1 . LYS 32 32 25019 1 . ARG 33 33 25019 1 . ASN 34 34 25019 1 . THR 35 35 25019 1 . LEU 36 36 25019 1 . ASN 37 37 25019 1 . LYS 38 38 25019 1 . PRO 39 39 25019 1 . VAL 40 40 25019 1 . ILE 41 41 25019 1 . MET 42 42 25019 1 . GLY 43 43 25019 1 . ARG 44 44 25019 1 . HIS 45 45 25019 1 . THR 46 46 25019 1 . TRP 47 47 25019 1 . GLU 48 48 25019 1 . SER 49 49 25019 1 . ILE 50 50 25019 1 . GLY 51 51 25019 1 . ARG 52 52 25019 1 . PRO 53 53 25019 1 . LEU 54 54 25019 1 . PRO 55 55 25019 1 . GLY 56 56 25019 1 . ARG 57 57 25019 1 . LYS 58 58 25019 1 . ASN 59 59 25019 1 . ILE 60 60 25019 1 . ILE 61 61 25019 1 . LEU 62 62 25019 1 . SER 63 63 25019 1 . SER 64 64 25019 1 . GLN 65 65 25019 1 . PRO 66 66 25019 1 . GLY 67 67 25019 1 . THR 68 68 25019 1 . ASP 69 69 25019 1 . ASP 70 70 25019 1 . ARG 71 71 25019 1 . VAL 72 72 25019 1 . THR 73 73 25019 1 . TRP 74 74 25019 1 . VAL 75 75 25019 1 . LYS 76 76 25019 1 . SER 77 77 25019 1 . VAL 78 78 25019 1 . ASP 79 79 25019 1 . GLU 80 80 25019 1 . ALA 81 81 25019 1 . ILE 82 82 25019 1 . ALA 83 83 25019 1 . ALA 84 84 25019 1 . CYS 85 85 25019 1 . GLY 86 86 25019 1 . ASP 87 87 25019 1 . VAL 88 88 25019 1 . PRO 89 89 25019 1 . GLU 90 90 25019 1 . ILE 91 91 25019 1 . MET 92 92 25019 1 . VAL 93 93 25019 1 . ILE 94 94 25019 1 . GLY 95 95 25019 1 . GLY 96 96 25019 1 . GLY 97 97 25019 1 . ARG 98 98 25019 1 . VAL 99 99 25019 1 . TYR 100 100 25019 1 . GLU 101 101 25019 1 . GLN 102 102 25019 1 . PHE 103 103 25019 1 . LEU 104 104 25019 1 . PRO 105 105 25019 1 . LYS 106 106 25019 1 . ALA 107 107 25019 1 . GLN 108 108 25019 1 . LYS 109 109 25019 1 . LEU 110 110 25019 1 . TYR 111 111 25019 1 . LEU 112 112 25019 1 . THR 113 113 25019 1 . HIS 114 114 25019 1 . ILE 115 115 25019 1 . ASP 116 116 25019 1 . ALA 117 117 25019 1 . GLU 118 118 25019 1 . VAL 119 119 25019 1 . GLU 120 120 25019 1 . GLY 121 121 25019 1 . ASP 122 122 25019 1 . THR 123 123 25019 1 . HIS 124 124 25019 1 . PHE 125 125 25019 1 . PRO 126 126 25019 1 . ASP 127 127 25019 1 . TYR 128 128 25019 1 . GLU 129 129 25019 1 . PRO 130 130 25019 1 . ASP 131 131 25019 1 . ASP 132 132 25019 1 . TRP 133 133 25019 1 . GLU 134 134 25019 1 . SER 135 135 25019 1 . VAL 136 136 25019 1 . PHE 137 137 25019 1 . SER 138 138 25019 1 . GLU 139 139 25019 1 . PHE 140 140 25019 1 . HIS 141 141 25019 1 . ASP 142 142 25019 1 . ALA 143 143 25019 1 . ASP 144 144 25019 1 . ALA 145 145 25019 1 . GLN 146 146 25019 1 . ASN 147 147 25019 1 . SER 148 148 25019 1 . HIS 149 149 25019 1 . SER 150 150 25019 1 . TYR 151 151 25019 1 . CYS 152 152 25019 1 . PHE 153 153 25019 1 . GLU 154 154 25019 1 . ILE 155 155 25019 1 . LEU 156 156 25019 1 . GLU 157 157 25019 1 . ARG 158 158 25019 1 . ARG 159 159 25019 1 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 25019 _Entity.ID 2 _Entity.BMRB_code FOL _Entity.Name entity_FOL _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 FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _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 441.397 _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 'FOLIC ACID' BMRB 25019 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 25019 2 FOL 'Three letter code' 25019 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 FOL $chem_comp_FOL 25019 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 25019 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25019 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 25019 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pTP64-1 . . . 25019 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 25019 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _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 FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _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/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 25019 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 25019 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 25019 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 25019 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 25019 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 25019 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25019 FOL 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 '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25019 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25019 FOL 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 25019 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 25019 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 25019 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 25019 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 25019 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 25019 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 25019 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 25019 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 25019 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 25019 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 25019 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 25019 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 25019 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 25019 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 25019 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 25019 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 25019 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 25019 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 25019 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 25019 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 25019 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 25019 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 25019 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 25019 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 25019 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 25019 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 25019 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 25019 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 25019 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 25019 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 25019 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 25019 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 25019 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 25019 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 25019 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 25019 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 25019 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 25019 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 25019 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 25019 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 25019 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 25019 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 25019 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 25019 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 25019 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 25019 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 25019 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 25019 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 25019 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 25019 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 25019 FOL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 25019 FOL 2 . SING N1 C8A yes N 2 . 25019 FOL 3 . SING N1 HN1 no N 3 . 25019 FOL 4 . SING C2 NA2 no N 4 . 25019 FOL 5 . DOUB C2 N3 yes N 5 . 25019 FOL 6 . SING NA2 HN21 no N 6 . 25019 FOL 7 . SING NA2 HN22 no N 7 . 25019 FOL 8 . SING N3 C4 yes N 8 . 25019 FOL 9 . DOUB C4 O4 no N 9 . 25019 FOL 10 . SING C4 C4A yes N 10 . 25019 FOL 11 . SING C4A N5 yes N 11 . 25019 FOL 12 . DOUB C4A C8A yes N 12 . 25019 FOL 13 . DOUB N5 C6 yes N 13 . 25019 FOL 14 . SING C6 C7 yes N 14 . 25019 FOL 15 . SING C6 C9 no N 15 . 25019 FOL 16 . DOUB C7 N8 yes N 16 . 25019 FOL 17 . SING C7 H7 no N 17 . 25019 FOL 18 . SING N8 C8A yes N 18 . 25019 FOL 19 . SING C9 N10 no N 19 . 25019 FOL 20 . SING C9 H91 no N 20 . 25019 FOL 21 . SING C9 H92 no N 21 . 25019 FOL 22 . SING N10 C14 no N 22 . 25019 FOL 23 . SING N10 HN0 no N 23 . 25019 FOL 24 . DOUB C11 C12 yes N 24 . 25019 FOL 25 . SING C11 C16 yes N 25 . 25019 FOL 26 . SING C11 C no N 26 . 25019 FOL 27 . SING C12 C13 yes N 27 . 25019 FOL 28 . SING C12 H12 no N 28 . 25019 FOL 29 . DOUB C13 C14 yes N 29 . 25019 FOL 30 . SING C13 H13 no N 30 . 25019 FOL 31 . SING C14 C15 yes N 31 . 25019 FOL 32 . DOUB C15 C16 yes N 32 . 25019 FOL 33 . SING C15 H15 no N 33 . 25019 FOL 34 . SING C16 H16 no N 34 . 25019 FOL 35 . DOUB C O no N 35 . 25019 FOL 36 . SING C N no N 36 . 25019 FOL 37 . SING N CA no N 37 . 25019 FOL 38 . SING N HN no N 38 . 25019 FOL 39 . SING CA CB no N 39 . 25019 FOL 40 . SING CA CT no N 40 . 25019 FOL 41 . SING CA HA no N 41 . 25019 FOL 42 . SING CB CG no N 42 . 25019 FOL 43 . SING CB HB1 no N 43 . 25019 FOL 44 . SING CB HB2 no N 44 . 25019 FOL 45 . SING CG CD no N 45 . 25019 FOL 46 . SING CG HG1 no N 46 . 25019 FOL 47 . SING CG HG2 no N 47 . 25019 FOL 48 . DOUB CD OE1 no N 48 . 25019 FOL 49 . SING CD OE2 no N 49 . 25019 FOL 50 . SING OE2 HOE2 no N 50 . 25019 FOL 51 . DOUB CT O1 no N 51 . 25019 FOL 52 . SING CT O2 no N 52 . 25019 FOL 53 . SING O2 HO2 no N 53 . 25019 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25019 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHFR '[U-100% 13C; U-100% 15N]' . . 1 $DHFR . . 1.2 . . mM . . . . 25019 1 2 folate 'natural abundance' . . 2 $entity_FOL . . 1.2 . . mM . . . . 25019 1 3 'TRIS buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 25019 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25019 _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' 0.01715 . mM 25019 1 pH 7 . pH 25019 1 pressure 1 . atm 25019 1 temperature 308 . K 25019 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 25019 _Software.ID 1 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25019 1 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 25019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25019 _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 DMX . 600 . . . 25019 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 25019 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25019 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25019 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25019 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25019 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25019 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 25019 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25019 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25019 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25019 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25019 1 2 '3D HNCA' . . . 25019 1 3 '3D HN(CO)CA' . . . 25019 1 4 '3D HNCACB' . . . 25019 1 5 '3D CBCA(CO)NH' . . . 25019 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.378 0.000 . 1 . . . . 1 MET CA . 25019 1 2 . 1 1 1 1 MET CB C 13 32.860 0.000 . 1 . . . . 1 MET CB . 25019 1 3 . 1 1 2 2 ILE H H 1 9.377 0.002 . 1 . . . . 2 ILE H . 25019 1 4 . 1 1 2 2 ILE CA C 13 61.552 0.000 . 1 . . . . 2 ILE CA . 25019 1 5 . 1 1 2 2 ILE CB C 13 39.227 0.000 . 1 . . . . 2 ILE CB . 25019 1 6 . 1 1 2 2 ILE N N 15 124.931 0.018 . 1 . . . . 2 ILE N . 25019 1 7 . 1 1 3 3 SER H H 1 9.391 0.001 . 1 . . . . 3 SER H . 25019 1 8 . 1 1 3 3 SER CA C 13 56.464 0.000 . 1 . . . . 3 SER CA . 25019 1 9 . 1 1 3 3 SER CB C 13 65.937 0.000 . 1 . . . . 3 SER CB . 25019 1 10 . 1 1 3 3 SER N N 15 125.938 0.019 . 1 . . . . 3 SER N . 25019 1 11 . 1 1 4 4 LEU H H 1 8.528 0.006 . 1 . . . . 4 LEU H . 25019 1 12 . 1 1 4 4 LEU CA C 13 53.875 0.000 . 1 . . . . 4 LEU CA . 25019 1 13 . 1 1 4 4 LEU CB C 13 43.737 0.000 . 1 . . . . 4 LEU CB . 25019 1 14 . 1 1 4 4 LEU N N 15 122.200 0.010 . 1 . . . . 4 LEU N . 25019 1 15 . 1 1 5 5 ILE H H 1 8.607 0.003 . 1 . . . . 5 ILE H . 25019 1 16 . 1 1 5 5 ILE CA C 13 58.362 0.000 . 1 . . . . 5 ILE CA . 25019 1 17 . 1 1 5 5 ILE CB C 13 43.346 0.000 . 1 . . . . 5 ILE CB . 25019 1 18 . 1 1 5 5 ILE N N 15 120.271 0.012 . 1 . . . . 5 ILE N . 25019 1 19 . 1 1 6 6 ALA H H 1 8.502 0.004 . 1 . . . . 6 ALA H . 25019 1 20 . 1 1 6 6 ALA CA C 13 53.013 0.000 . 1 . . . . 6 ALA CA . 25019 1 21 . 1 1 6 6 ALA CB C 13 25.030 0.000 . 1 . . . . 6 ALA CB . 25019 1 22 . 1 1 6 6 ALA N N 15 126.562 0.014 . 1 . . . . 6 ALA N . 25019 1 23 . 1 1 7 7 ALA H H 1 7.615 0.001 . 1 . . . . 7 ALA H . 25019 1 24 . 1 1 7 7 ALA CA C 13 50.486 0.000 . 1 . . . . 7 ALA CA . 25019 1 25 . 1 1 7 7 ALA CB C 13 19.419 0.000 . 1 . . . . 7 ALA CB . 25019 1 26 . 1 1 7 7 ALA N N 15 122.266 0.019 . 1 . . . . 7 ALA N . 25019 1 27 . 1 1 8 8 LEU H H 1 8.951 0.002 . 1 . . . . 8 LEU H . 25019 1 28 . 1 1 8 8 LEU CA C 13 53.767 0.000 . 1 . . . . 8 LEU CA . 25019 1 29 . 1 1 8 8 LEU CB C 13 45.612 0.000 . 1 . . . . 8 LEU CB . 25019 1 30 . 1 1 8 8 LEU N N 15 122.912 0.033 . 1 . . . . 8 LEU N . 25019 1 31 . 1 1 9 9 ALA H H 1 8.626 0.003 . 1 . . . . 9 ALA H . 25019 1 32 . 1 1 9 9 ALA CA C 13 50.018 0.000 . 1 . . . . 9 ALA CA . 25019 1 33 . 1 1 9 9 ALA CB C 13 19.514 0.000 . 1 . . . . 9 ALA CB . 25019 1 34 . 1 1 9 9 ALA N N 15 124.834 0.015 . 1 . . . . 9 ALA N . 25019 1 35 . 1 1 10 10 VAL H H 1 7.770 0.003 . 1 . . . . 10 VAL H . 25019 1 36 . 1 1 10 10 VAL CA C 13 65.366 0.000 . 1 . . . . 10 VAL CA . 25019 1 37 . 1 1 10 10 VAL CB C 13 31.679 0.000 . 1 . . . . 10 VAL CB . 25019 1 38 . 1 1 10 10 VAL N N 15 118.798 0.013 . 1 . . . . 10 VAL N . 25019 1 39 . 1 1 11 11 ASP H H 1 8.924 0.004 . 1 . . . . 11 ASP H . 25019 1 40 . 1 1 11 11 ASP CA C 13 55.962 0.000 . 1 . . . . 11 ASP CA . 25019 1 41 . 1 1 11 11 ASP CB C 13 39.521 0.000 . 1 . . . . 11 ASP CB . 25019 1 42 . 1 1 11 11 ASP N N 15 121.950 0.045 . 1 . . . . 11 ASP N . 25019 1 43 . 1 1 12 12 ARG H H 1 8.427 0.004 . 1 . . . . 12 ARG H . 25019 1 44 . 1 1 12 12 ARG CA C 13 57.826 0.000 . 1 . . . . 12 ARG CA . 25019 1 45 . 1 1 12 12 ARG CB C 13 27.124 0.000 . 1 . . . . 12 ARG CB . 25019 1 46 . 1 1 12 12 ARG N N 15 108.226 0.010 . 1 . . . . 12 ARG N . 25019 1 47 . 1 1 13 13 VAL H H 1 6.841 0.002 . 1 . . . . 13 VAL H . 25019 1 48 . 1 1 13 13 VAL CA C 13 64.879 0.000 . 1 . . . . 13 VAL CA . 25019 1 49 . 1 1 13 13 VAL CB C 13 32.892 0.000 . 1 . . . . 13 VAL CB . 25019 1 50 . 1 1 13 13 VAL N N 15 120.781 0.005 . 1 . . . . 13 VAL N . 25019 1 51 . 1 1 14 14 ILE H H 1 7.910 0.003 . 1 . . . . 14 ILE H . 25019 1 52 . 1 1 14 14 ILE CA C 13 60.078 0.000 . 1 . . . . 14 ILE CA . 25019 1 53 . 1 1 14 14 ILE CB C 13 40.015 0.000 . 1 . . . . 14 ILE CB . 25019 1 54 . 1 1 14 14 ILE N N 15 121.535 0.019 . 1 . . . . 14 ILE N . 25019 1 55 . 1 1 15 15 GLY H H 1 8.589 0.002 . 1 . . . . 15 GLY H . 25019 1 56 . 1 1 15 15 GLY CA C 13 45.891 0.000 . 1 . . . . 15 GLY CA . 25019 1 57 . 1 1 15 15 GLY N N 15 110.401 0.007 . 1 . . . . 15 GLY N . 25019 1 58 . 1 1 16 16 MET H H 1 8.326 0.002 . 1 . . . . 16 MET H . 25019 1 59 . 1 1 16 16 MET CA C 13 55.578 0.000 . 1 . . . . 16 MET CA . 25019 1 60 . 1 1 16 16 MET CB C 13 32.696 0.000 . 1 . . . . 16 MET CB . 25019 1 61 . 1 1 16 16 MET N N 15 119.609 0.024 . 1 . . . . 16 MET N . 25019 1 62 . 1 1 17 17 GLU H H 1 8.656 0.002 . 1 . . . . 17 GLU H . 25019 1 63 . 1 1 17 17 GLU CA C 13 58.710 0.000 . 1 . . . . 17 GLU CA . 25019 1 64 . 1 1 17 17 GLU CB C 13 29.022 0.000 . 1 . . . . 17 GLU CB . 25019 1 65 . 1 1 17 17 GLU N N 15 121.315 0.010 . 1 . . . . 17 GLU N . 25019 1 66 . 1 1 18 18 ASN H H 1 8.251 0.003 . 1 . . . . 18 ASN H . 25019 1 67 . 1 1 18 18 ASN CA C 13 53.687 0.000 . 1 . . . . 18 ASN CA . 25019 1 68 . 1 1 18 18 ASN CB C 13 38.738 0.000 . 1 . . . . 18 ASN CB . 25019 1 69 . 1 1 18 18 ASN N N 15 115.717 0.033 . 1 . . . . 18 ASN N . 25019 1 70 . 1 1 19 19 ALA H H 1 7.845 0.001 . 1 . . . . 19 ALA H . 25019 1 71 . 1 1 19 19 ALA CA C 13 51.865 0.000 . 1 . . . . 19 ALA CA . 25019 1 72 . 1 1 19 19 ALA CB C 13 19.018 0.036 . 1 . . . . 19 ALA CB . 25019 1 73 . 1 1 19 19 ALA N N 15 122.378 0.027 . 1 . . . . 19 ALA N . 25019 1 74 . 1 1 20 20 MET H H 1 7.997 0.002 . 1 . . . . 20 MET H . 25019 1 75 . 1 1 20 20 MET CA C 13 52.622 0.000 . 1 . . . . 20 MET CA . 25019 1 76 . 1 1 20 20 MET CB C 13 31.299 0.000 . 1 . . . . 20 MET CB . 25019 1 77 . 1 1 20 20 MET N N 15 120.174 0.010 . 1 . . . . 20 MET N . 25019 1 78 . 1 1 21 21 PRO CA C 13 63.360 0.000 . 1 . . . . 21 PRO CA . 25019 1 79 . 1 1 21 21 PRO CB C 13 31.155 0.000 . 1 . . . . 21 PRO CB . 25019 1 80 . 1 1 22 22 TRP H H 1 6.394 0.003 . 1 . . . . 22 TRP H . 25019 1 81 . 1 1 22 22 TRP CA C 13 55.154 0.000 . 1 . . . . 22 TRP CA . 25019 1 82 . 1 1 22 22 TRP CB C 13 30.133 0.000 . 1 . . . . 22 TRP CB . 25019 1 83 . 1 1 22 22 TRP N N 15 114.488 0.010 . 1 . . . . 22 TRP N . 25019 1 84 . 1 1 23 23 ASN H H 1 9.356 0.004 . 1 . . . . 23 ASN H . 25019 1 85 . 1 1 23 23 ASN CA C 13 54.244 0.000 . 1 . . . . 23 ASN CA . 25019 1 86 . 1 1 23 23 ASN CB C 13 40.364 0.000 . 1 . . . . 23 ASN CB . 25019 1 87 . 1 1 23 23 ASN N N 15 119.121 0.009 . 1 . . . . 23 ASN N . 25019 1 88 . 1 1 24 24 LEU H H 1 9.047 0.003 . 1 . . . . 24 LEU H . 25019 1 89 . 1 1 24 24 LEU CA C 13 50.889 0.000 . 1 . . . . 24 LEU CA . 25019 1 90 . 1 1 24 24 LEU CB C 13 44.915 0.000 . 1 . . . . 24 LEU CB . 25019 1 91 . 1 1 24 24 LEU N N 15 123.088 0.034 . 1 . . . . 24 LEU N . 25019 1 92 . 1 1 25 25 PRO CA C 13 65.570 0.000 . 1 . . . . 25 PRO CA . 25019 1 93 . 1 1 25 25 PRO CB C 13 31.104 0.000 . 1 . . . . 25 PRO CB . 25019 1 94 . 1 1 26 26 ALA H H 1 9.001 0.004 . 1 . . . . 26 ALA H . 25019 1 95 . 1 1 26 26 ALA CA C 13 55.558 0.000 . 1 . . . . 26 ALA CA . 25019 1 96 . 1 1 26 26 ALA CB C 13 18.730 0.000 . 1 . . . . 26 ALA CB . 25019 1 97 . 1 1 26 26 ALA N N 15 119.768 0.042 . 1 . . . . 26 ALA N . 25019 1 98 . 1 1 27 27 ASP H H 1 7.436 0.001 . 1 . . . . 27 ASP H . 25019 1 99 . 1 1 27 27 ASP CA C 13 57.184 0.000 . 1 . . . . 27 ASP CA . 25019 1 100 . 1 1 27 27 ASP CB C 13 43.886 0.000 . 1 . . . . 27 ASP CB . 25019 1 101 . 1 1 27 27 ASP N N 15 118.874 0.005 . 1 . . . . 27 ASP N . 25019 1 102 . 1 1 28 28 LEU H H 1 7.615 0.001 . 1 . . . . 28 LEU H . 25019 1 103 . 1 1 28 28 LEU CA C 13 57.863 0.000 . 1 . . . . 28 LEU CA . 25019 1 104 . 1 1 28 28 LEU CB C 13 40.651 0.000 . 1 . . . . 28 LEU CB . 25019 1 105 . 1 1 28 28 LEU N N 15 121.688 0.014 . 1 . . . . 28 LEU N . 25019 1 106 . 1 1 29 29 ALA H H 1 7.993 0.002 . 1 . . . . 29 ALA H . 25019 1 107 . 1 1 29 29 ALA CA C 13 55.095 0.000 . 1 . . . . 29 ALA CA . 25019 1 108 . 1 1 29 29 ALA CB C 13 17.298 0.000 . 1 . . . . 29 ALA CB . 25019 1 109 . 1 1 29 29 ALA N N 15 120.738 0.011 . 1 . . . . 29 ALA N . 25019 1 110 . 1 1 30 30 TRP H H 1 7.543 0.002 . 1 . . . . 30 TRP H . 25019 1 111 . 1 1 30 30 TRP CA C 13 60.359 0.000 . 1 . . . . 30 TRP CA . 25019 1 112 . 1 1 30 30 TRP CB C 13 29.293 0.000 . 1 . . . . 30 TRP CB . 25019 1 113 . 1 1 30 30 TRP N N 15 124.073 0.006 . 1 . . . . 30 TRP N . 25019 1 114 . 1 1 31 31 PHE H H 1 9.078 0.001 . 1 . . . . 31 PHE H . 25019 1 115 . 1 1 31 31 PHE CA C 13 61.799 0.000 . 1 . . . . 31 PHE CA . 25019 1 116 . 1 1 31 31 PHE CB C 13 38.292 0.000 . 1 . . . . 31 PHE CB . 25019 1 117 . 1 1 31 31 PHE N N 15 123.496 0.014 . 1 . . . . 31 PHE N . 25019 1 118 . 1 1 32 32 LYS H H 1 8.703 0.001 . 1 . . . . 32 LYS H . 25019 1 119 . 1 1 32 32 LYS CA C 13 60.516 0.000 . 1 . . . . 32 LYS CA . 25019 1 120 . 1 1 32 32 LYS CB C 13 32.571 0.000 . 1 . . . . 32 LYS CB . 25019 1 121 . 1 1 32 32 LYS N N 15 123.539 0.011 . 1 . . . . 32 LYS N . 25019 1 122 . 1 1 33 33 ARG H H 1 8.257 0.005 . 1 . . . . 33 ARG H . 25019 1 123 . 1 1 33 33 ARG CA C 13 59.142 0.000 . 1 . . . . 33 ARG CA . 25019 1 124 . 1 1 33 33 ARG CB C 13 29.359 0.000 . 1 . . . . 33 ARG CB . 25019 1 125 . 1 1 33 33 ARG N N 15 117.515 0.004 . 1 . . . . 33 ARG N . 25019 1 126 . 1 1 34 34 ASN H H 1 7.136 0.001 . 1 . . . . 34 ASN H . 25019 1 127 . 1 1 34 34 ASN CA C 13 54.539 0.000 . 1 . . . . 34 ASN CA . 25019 1 128 . 1 1 34 34 ASN CB C 13 38.753 0.000 . 1 . . . . 34 ASN CB . 25019 1 129 . 1 1 34 34 ASN N N 15 111.484 0.017 . 1 . . . . 34 ASN N . 25019 1 130 . 1 1 35 35 THR H H 1 7.094 0.004 . 1 . . . . 35 THR H . 25019 1 131 . 1 1 35 35 THR CA C 13 62.339 0.000 . 1 . . . . 35 THR CA . 25019 1 132 . 1 1 35 35 THR CB C 13 71.427 0.000 . 1 . . . . 35 THR CB . 25019 1 133 . 1 1 35 35 THR N N 15 107.409 0.014 . 1 . . . . 35 THR N . 25019 1 134 . 1 1 36 36 LEU H H 1 7.531 0.002 . 1 . . . . 36 LEU H . 25019 1 135 . 1 1 36 36 LEU CA C 13 57.267 0.000 . 1 . . . . 36 LEU CA . 25019 1 136 . 1 1 36 36 LEU CB C 13 42.357 0.000 . 1 . . . . 36 LEU CB . 25019 1 137 . 1 1 36 36 LEU N N 15 122.197 0.013 . 1 . . . . 36 LEU N . 25019 1 138 . 1 1 37 37 ASN H H 1 7.814 0.002 . 1 . . . . 37 ASN H . 25019 1 139 . 1 1 37 37 ASN CA C 13 54.674 0.000 . 1 . . . . 37 ASN CA . 25019 1 140 . 1 1 37 37 ASN CB C 13 37.189 0.000 . 1 . . . . 37 ASN CB . 25019 1 141 . 1 1 37 37 ASN N N 15 113.700 0.022 . 1 . . . . 37 ASN N . 25019 1 142 . 1 1 38 38 LYS H H 1 7.783 0.007 . 1 . . . . 38 LYS H . 25019 1 143 . 1 1 38 38 LYS CA C 13 54.141 0.000 . 1 . . . . 38 LYS CA . 25019 1 144 . 1 1 38 38 LYS CB C 13 34.014 0.000 . 1 . . . . 38 LYS CB . 25019 1 145 . 1 1 38 38 LYS N N 15 119.678 0.010 . 1 . . . . 38 LYS N . 25019 1 146 . 1 1 39 39 PRO CA C 13 62.252 0.000 . 1 . . . . 39 PRO CA . 25019 1 147 . 1 1 39 39 PRO CB C 13 32.464 0.000 . 1 . . . . 39 PRO CB . 25019 1 148 . 1 1 40 40 VAL H H 1 8.672 0.006 . 1 . . . . 40 VAL H . 25019 1 149 . 1 1 40 40 VAL CA C 13 57.078 0.000 . 1 . . . . 40 VAL CA . 25019 1 150 . 1 1 40 40 VAL CB C 13 34.499 0.000 . 1 . . . . 40 VAL CB . 25019 1 151 . 1 1 40 40 VAL N N 15 114.367 0.050 . 1 . . . . 40 VAL N . 25019 1 152 . 1 1 41 41 ILE H H 1 8.518 0.000 . 1 . . . . 41 ILE H . 25019 1 153 . 1 1 41 41 ILE CA C 13 59.508 0.022 . 1 . . . . 41 ILE CA . 25019 1 154 . 1 1 41 41 ILE CB C 13 39.929 0.000 . 1 . . . . 41 ILE CB . 25019 1 155 . 1 1 41 41 ILE N N 15 122.172 0.001 . 1 . . . . 41 ILE N . 25019 1 156 . 1 1 42 42 MET H H 1 8.969 0.005 . 1 . . . . 42 MET H . 25019 1 157 . 1 1 42 42 MET CA C 13 52.226 0.000 . 1 . . . . 42 MET CA . 25019 1 158 . 1 1 42 42 MET CB C 13 40.232 0.000 . 1 . . . . 42 MET CB . 25019 1 159 . 1 1 42 42 MET N N 15 124.908 0.098 . 1 . . . . 42 MET N . 25019 1 160 . 1 1 43 43 GLY H H 1 8.991 0.002 . 1 . . . . 43 GLY H . 25019 1 161 . 1 1 43 43 GLY CA C 13 44.127 0.000 . 1 . . . . 43 GLY CA . 25019 1 162 . 1 1 43 43 GLY N N 15 106.041 0.008 . 1 . . . . 43 GLY N . 25019 1 163 . 1 1 44 44 ARG H H 1 8.268 0.001 . 1 . . . . 44 ARG H . 25019 1 164 . 1 1 44 44 ARG CA C 13 60.157 0.000 . 1 . . . . 44 ARG CA . 25019 1 165 . 1 1 44 44 ARG CB C 13 30.748 0.000 . 1 . . . . 44 ARG CB . 25019 1 166 . 1 1 44 44 ARG N N 15 119.762 0.026 . 1 . . . . 44 ARG N . 25019 1 167 . 1 1 46 46 THR CA C 13 67.875 0.000 . 1 . . . . 46 THR CA . 25019 1 168 . 1 1 47 47 TRP H H 1 7.886 0.003 . 1 . . . . 47 TRP H . 25019 1 169 . 1 1 47 47 TRP CA C 13 60.006 0.000 . 1 . . . . 47 TRP CA . 25019 1 170 . 1 1 47 47 TRP CB C 13 29.483 0.000 . 1 . . . . 47 TRP CB . 25019 1 171 . 1 1 47 47 TRP N N 15 123.357 0.048 . 1 . . . . 47 TRP N . 25019 1 172 . 1 1 48 48 GLU H H 1 8.366 0.001 . 1 . . . . 48 GLU H . 25019 1 173 . 1 1 48 48 GLU CA C 13 58.729 0.000 . 1 . . . . 48 GLU CA . 25019 1 174 . 1 1 48 48 GLU CB C 13 28.916 0.000 . 1 . . . . 48 GLU CB . 25019 1 175 . 1 1 48 48 GLU N N 15 117.768 0.007 . 1 . . . . 48 GLU N . 25019 1 176 . 1 1 49 49 SER H H 1 7.599 0.001 . 1 . . . . 49 SER H . 25019 1 177 . 1 1 49 49 SER CA C 13 60.908 0.000 . 1 . . . . 49 SER CA . 25019 1 178 . 1 1 49 49 SER CB C 13 63.765 0.000 . 1 . . . . 49 SER CB . 25019 1 179 . 1 1 49 49 SER N N 15 114.229 0.009 . 1 . . . . 49 SER N . 25019 1 180 . 1 1 50 50 ILE H H 1 7.836 0.002 . 1 . . . . 50 ILE H . 25019 1 181 . 1 1 50 50 ILE CA C 13 65.220 0.000 . 1 . . . . 50 ILE CA . 25019 1 182 . 1 1 50 50 ILE CB C 13 38.994 0.000 . 1 . . . . 50 ILE CB . 25019 1 183 . 1 1 50 50 ILE N N 15 122.040 0.067 . 1 . . . . 50 ILE N . 25019 1 184 . 1 1 51 51 GLY H H 1 7.540 0.002 . 1 . . . . 51 GLY H . 25019 1 185 . 1 1 51 51 GLY CA C 13 46.059 0.000 . 1 . . . . 51 GLY CA . 25019 1 186 . 1 1 51 51 GLY N N 15 105.239 0.012 . 1 . . . . 51 GLY N . 25019 1 187 . 1 1 52 52 ARG H H 1 6.874 0.002 . 1 . . . . 52 ARG H . 25019 1 188 . 1 1 52 52 ARG CA C 13 53.264 0.000 . 1 . . . . 52 ARG CA . 25019 1 189 . 1 1 52 52 ARG CB C 13 28.526 0.000 . 1 . . . . 52 ARG CB . 25019 1 190 . 1 1 52 52 ARG N N 15 116.389 0.014 . 1 . . . . 52 ARG N . 25019 1 191 . 1 1 53 53 PRO CA C 13 61.894 0.000 . 1 . . . . 53 PRO CA . 25019 1 192 . 1 1 53 53 PRO CB C 13 31.407 0.000 . 1 . . . . 53 PRO CB . 25019 1 193 . 1 1 54 54 LEU H H 1 9.284 0.002 . 1 . . . . 54 LEU H . 25019 1 194 . 1 1 54 54 LEU CA C 13 52.524 0.000 . 1 . . . . 54 LEU CA . 25019 1 195 . 1 1 54 54 LEU CB C 13 40.580 0.000 . 1 . . . . 54 LEU CB . 25019 1 196 . 1 1 54 54 LEU N N 15 126.241 0.007 . 1 . . . . 54 LEU N . 25019 1 197 . 1 1 56 56 GLY CA C 13 46.662 0.000 . 1 . . . . 56 GLY CA . 25019 1 198 . 1 1 57 57 ARG H H 1 7.180 0.003 . 1 . . . . 57 ARG H . 25019 1 199 . 1 1 57 57 ARG CA C 13 54.648 0.000 . 1 . . . . 57 ARG CA . 25019 1 200 . 1 1 57 57 ARG CB C 13 36.054 0.000 . 1 . . . . 57 ARG CB . 25019 1 201 . 1 1 57 57 ARG N N 15 118.248 0.064 . 1 . . . . 57 ARG N . 25019 1 202 . 1 1 58 58 LYS H H 1 7.325 0.002 . 1 . . . . 58 LYS H . 25019 1 203 . 1 1 58 58 LYS CA C 13 56.198 0.000 . 1 . . . . 58 LYS CA . 25019 1 204 . 1 1 58 58 LYS CB C 13 32.406 0.000 . 1 . . . . 58 LYS CB . 25019 1 205 . 1 1 58 58 LYS N N 15 123.478 0.017 . 1 . . . . 58 LYS N . 25019 1 206 . 1 1 59 59 ASN H H 1 8.968 0.002 . 1 . . . . 59 ASN H . 25019 1 207 . 1 1 59 59 ASN CA C 13 53.824 0.000 . 1 . . . . 59 ASN CA . 25019 1 208 . 1 1 59 59 ASN CB C 13 41.110 0.000 . 1 . . . . 59 ASN CB . 25019 1 209 . 1 1 59 59 ASN N N 15 126.056 0.014 . 1 . . . . 59 ASN N . 25019 1 210 . 1 1 60 60 ILE H H 1 8.820 0.001 . 1 . . . . 60 ILE H . 25019 1 211 . 1 1 60 60 ILE CA C 13 59.894 0.000 . 1 . . . . 60 ILE CA . 25019 1 212 . 1 1 60 60 ILE CB C 13 39.578 0.000 . 1 . . . . 60 ILE CB . 25019 1 213 . 1 1 60 60 ILE N N 15 126.782 0.009 . 1 . . . . 60 ILE N . 25019 1 214 . 1 1 61 61 ILE H H 1 8.761 0.002 . 1 . . . . 61 ILE H . 25019 1 215 . 1 1 61 61 ILE CA C 13 57.995 0.000 . 1 . . . . 61 ILE CA . 25019 1 216 . 1 1 61 61 ILE CB C 13 36.303 0.000 . 1 . . . . 61 ILE CB . 25019 1 217 . 1 1 61 61 ILE N N 15 127.158 0.017 . 1 . . . . 61 ILE N . 25019 1 218 . 1 1 62 62 LEU H H 1 8.797 0.003 . 1 . . . . 62 LEU H . 25019 1 219 . 1 1 62 62 LEU CA C 13 53.452 0.000 . 1 . . . . 62 LEU CA . 25019 1 220 . 1 1 62 62 LEU CB C 13 43.292 0.000 . 1 . . . . 62 LEU CB . 25019 1 221 . 1 1 62 62 LEU N N 15 128.921 0.031 . 1 . . . . 62 LEU N . 25019 1 222 . 1 1 63 63 SER H H 1 8.806 0.073 . 1 . . . . 63 SER H . 25019 1 223 . 1 1 63 63 SER CA C 13 57.031 0.000 . 1 . . . . 63 SER CA . 25019 1 224 . 1 1 63 63 SER CB C 13 65.711 0.000 . 1 . . . . 63 SER CB . 25019 1 225 . 1 1 63 63 SER N N 15 119.642 0.000 . 1 . . . . 63 SER N . 25019 1 226 . 1 1 68 68 THR H H 1 7.223 0.004 . 1 . . . . 68 THR H . 25019 1 227 . 1 1 68 68 THR CA C 13 60.961 0.000 . 1 . . . . 68 THR CA . 25019 1 228 . 1 1 68 68 THR CB C 13 69.417 0.000 . 1 . . . . 68 THR CB . 25019 1 229 . 1 1 68 68 THR N N 15 107.158 0.024 . 1 . . . . 68 THR N . 25019 1 230 . 1 1 69 69 ASP H H 1 7.451 0.007 . 1 . . . . 69 ASP H . 25019 1 231 . 1 1 69 69 ASP CA C 13 55.502 0.000 . 1 . . . . 69 ASP CA . 25019 1 232 . 1 1 69 69 ASP CB C 13 42.863 0.000 . 1 . . . . 69 ASP CB . 25019 1 233 . 1 1 69 69 ASP N N 15 122.159 0.010 . 1 . . . . 69 ASP N . 25019 1 234 . 1 1 70 70 ASP H H 1 8.618 0.002 . 1 . . . . 70 ASP H . 25019 1 235 . 1 1 70 70 ASP CA C 13 54.597 0.000 . 1 . . . . 70 ASP CA . 25019 1 236 . 1 1 70 70 ASP CB C 13 40.229 0.000 . 1 . . . . 70 ASP CB . 25019 1 237 . 1 1 70 70 ASP N N 15 126.096 0.045 . 1 . . . . 70 ASP N . 25019 1 238 . 1 1 71 71 ARG H H 1 8.807 0.003 . 1 . . . . 71 ARG H . 25019 1 239 . 1 1 71 71 ARG CA C 13 57.289 0.000 . 1 . . . . 71 ARG CA . 25019 1 240 . 1 1 71 71 ARG CB C 13 31.350 0.000 . 1 . . . . 71 ARG CB . 25019 1 241 . 1 1 71 71 ARG N N 15 118.603 0.011 . 1 . . . . 71 ARG N . 25019 1 242 . 1 1 72 72 VAL H H 1 7.077 0.004 . 1 . . . . 72 VAL H . 25019 1 243 . 1 1 72 72 VAL CA C 13 58.152 0.000 . 1 . . . . 72 VAL CA . 25019 1 244 . 1 1 72 72 VAL CB C 13 33.397 0.000 . 1 . . . . 72 VAL CB . 25019 1 245 . 1 1 72 72 VAL N N 15 108.209 0.007 . 1 . . . . 72 VAL N . 25019 1 246 . 1 1 73 73 THR H H 1 7.717 0.005 . 1 . . . . 73 THR H . 25019 1 247 . 1 1 73 73 THR CA C 13 62.606 0.000 . 1 . . . . 73 THR CA . 25019 1 248 . 1 1 73 73 THR CB C 13 70.894 0.000 . 1 . . . . 73 THR CB . 25019 1 249 . 1 1 73 73 THR N N 15 116.968 0.018 . 1 . . . . 73 THR N . 25019 1 250 . 1 1 74 74 TRP H H 1 8.771 0.002 . 1 . . . . 74 TRP H . 25019 1 251 . 1 1 74 74 TRP CA C 13 56.228 0.000 . 1 . . . . 74 TRP CA . 25019 1 252 . 1 1 74 74 TRP CB C 13 28.920 0.000 . 1 . . . . 74 TRP CB . 25019 1 253 . 1 1 74 74 TRP N N 15 129.232 0.042 . 1 . . . . 74 TRP N . 25019 1 254 . 1 1 75 75 VAL H H 1 9.126 0.002 . 1 . . . . 75 VAL H . 25019 1 255 . 1 1 75 75 VAL CA C 13 58.934 0.000 . 1 . . . . 75 VAL CA . 25019 1 256 . 1 1 75 75 VAL CB C 13 35.802 0.000 . 1 . . . . 75 VAL CB . 25019 1 257 . 1 1 75 75 VAL N N 15 116.170 0.019 . 1 . . . . 75 VAL N . 25019 1 258 . 1 1 76 76 LYS H H 1 8.570 0.003 . 1 . . . . 76 LYS H . 25019 1 259 . 1 1 76 76 LYS CA C 13 56.240 0.000 . 1 . . . . 76 LYS CA . 25019 1 260 . 1 1 76 76 LYS CB C 13 33.809 0.000 . 1 . . . . 76 LYS CB . 25019 1 261 . 1 1 76 76 LYS N N 15 116.355 0.019 . 1 . . . . 76 LYS N . 25019 1 262 . 1 1 77 77 SER H H 1 7.308 0.001 . 1 . . . . 77 SER H . 25019 1 263 . 1 1 77 77 SER CA C 13 56.222 0.000 . 1 . . . . 77 SER CA . 25019 1 264 . 1 1 77 77 SER CB C 13 67.848 0.000 . 1 . . . . 77 SER CB . 25019 1 265 . 1 1 77 77 SER N N 15 112.226 0.033 . 1 . . . . 77 SER N . 25019 1 266 . 1 1 78 78 VAL H H 1 8.752 0.003 . 1 . . . . 78 VAL H . 25019 1 267 . 1 1 78 78 VAL CA C 13 66.709 0.000 . 1 . . . . 78 VAL CA . 25019 1 268 . 1 1 78 78 VAL CB C 13 31.926 0.000 . 1 . . . . 78 VAL CB . 25019 1 269 . 1 1 78 78 VAL N N 15 122.924 0.027 . 1 . . . . 78 VAL N . 25019 1 270 . 1 1 79 79 ASP H H 1 8.281 0.001 . 1 . . . . 79 ASP H . 25019 1 271 . 1 1 79 79 ASP CA C 13 57.770 0.000 . 1 . . . . 79 ASP CA . 25019 1 272 . 1 1 79 79 ASP CB C 13 40.000 0.000 . 1 . . . . 79 ASP CB . 25019 1 273 . 1 1 79 79 ASP N N 15 117.738 0.026 . 1 . . . . 79 ASP N . 25019 1 274 . 1 1 80 80 GLU H H 1 7.844 0.001 . 1 . . . . 80 GLU H . 25019 1 275 . 1 1 80 80 GLU CA C 13 59.152 0.000 . 1 . . . . 80 GLU CA . 25019 1 276 . 1 1 80 80 GLU CB C 13 31.023 0.000 . 1 . . . . 80 GLU CB . 25019 1 277 . 1 1 80 80 GLU N N 15 120.722 0.025 . 1 . . . . 80 GLU N . 25019 1 278 . 1 1 81 81 ALA H H 1 8.282 0.001 . 1 . . . . 81 ALA H . 25019 1 279 . 1 1 81 81 ALA CA C 13 55.691 0.000 . 1 . . . . 81 ALA CA . 25019 1 280 . 1 1 81 81 ALA CB C 13 18.015 0.000 . 1 . . . . 81 ALA CB . 25019 1 281 . 1 1 81 81 ALA N N 15 122.448 0.009 . 1 . . . . 81 ALA N . 25019 1 282 . 1 1 82 82 ILE H H 1 8.096 0.001 . 1 . . . . 82 ILE H . 25019 1 283 . 1 1 82 82 ILE CA C 13 65.713 0.000 . 1 . . . . 82 ILE CA . 25019 1 284 . 1 1 82 82 ILE CB C 13 38.380 0.000 . 1 . . . . 82 ILE CB . 25019 1 285 . 1 1 82 82 ILE N N 15 116.399 0.006 . 1 . . . . 82 ILE N . 25019 1 286 . 1 1 83 83 ALA H H 1 8.052 0.001 . 1 . . . . 83 ALA H . 25019 1 287 . 1 1 83 83 ALA CA C 13 55.236 0.000 . 1 . . . . 83 ALA CA . 25019 1 288 . 1 1 83 83 ALA CB C 13 17.497 0.000 . 1 . . . . 83 ALA CB . 25019 1 289 . 1 1 83 83 ALA N N 15 123.974 0.025 . 1 . . . . 83 ALA N . 25019 1 290 . 1 1 84 84 ALA H H 1 7.943 0.001 . 1 . . . . 84 ALA H . 25019 1 291 . 1 1 84 84 ALA CA C 13 53.806 0.000 . 1 . . . . 84 ALA CA . 25019 1 292 . 1 1 84 84 ALA CB C 13 17.934 0.000 . 1 . . . . 84 ALA CB . 25019 1 293 . 1 1 84 84 ALA N N 15 119.184 0.018 . 1 . . . . 84 ALA N . 25019 1 294 . 1 1 85 85 CYS H H 1 7.398 0.001 . 1 . . . . 85 CYS H . 25019 1 295 . 1 1 85 85 CYS CA C 13 62.120 0.000 . 1 . . . . 85 CYS CA . 25019 1 296 . 1 1 85 85 CYS CB C 13 27.809 0.000 . 1 . . . . 85 CYS CB . 25019 1 297 . 1 1 85 85 CYS N N 15 114.550 0.021 . 1 . . . . 85 CYS N . 25019 1 298 . 1 1 86 86 GLY H H 1 7.154 0.001 . 1 . . . . 86 GLY H . 25019 1 299 . 1 1 86 86 GLY CA C 13 45.301 0.000 . 1 . . . . 86 GLY CA . 25019 1 300 . 1 1 86 86 GLY N N 15 103.385 0.022 . 1 . . . . 86 GLY N . 25019 1 301 . 1 1 87 87 ASP H H 1 8.419 0.003 . 1 . . . . 87 ASP H . 25019 1 302 . 1 1 87 87 ASP CA C 13 53.616 0.000 . 1 . . . . 87 ASP CA . 25019 1 303 . 1 1 87 87 ASP CB C 13 39.719 0.000 . 1 . . . . 87 ASP CB . 25019 1 304 . 1 1 87 87 ASP N N 15 122.226 0.046 . 1 . . . . 87 ASP N . 25019 1 305 . 1 1 88 88 VAL H H 1 7.205 0.002 . 1 . . . . 88 VAL H . 25019 1 306 . 1 1 88 88 VAL CA C 13 58.318 0.000 . 1 . . . . 88 VAL CA . 25019 1 307 . 1 1 88 88 VAL CB C 13 31.947 0.000 . 1 . . . . 88 VAL CB . 25019 1 308 . 1 1 88 88 VAL N N 15 114.893 0.019 . 1 . . . . 88 VAL N . 25019 1 309 . 1 1 89 89 PRO CA C 13 64.945 0.000 . 1 . . . . 89 PRO CA . 25019 1 310 . 1 1 89 89 PRO CB C 13 32.447 0.000 . 1 . . . . 89 PRO CB . 25019 1 311 . 1 1 90 90 GLU H H 1 7.713 0.001 . 1 . . . . 90 GLU H . 25019 1 312 . 1 1 90 90 GLU CA C 13 55.870 0.000 . 1 . . . . 90 GLU CA . 25019 1 313 . 1 1 90 90 GLU CB C 13 32.909 0.000 . 1 . . . . 90 GLU CB . 25019 1 314 . 1 1 90 90 GLU N N 15 116.963 0.018 . 1 . . . . 90 GLU N . 25019 1 315 . 1 1 91 91 ILE H H 1 8.672 0.003 . 1 . . . . 91 ILE H . 25019 1 316 . 1 1 91 91 ILE CA C 13 61.099 0.000 . 1 . . . . 91 ILE CA . 25019 1 317 . 1 1 91 91 ILE CB C 13 41.779 0.000 . 1 . . . . 91 ILE CB . 25019 1 318 . 1 1 91 91 ILE N N 15 129.882 0.010 . 1 . . . . 91 ILE N . 25019 1 319 . 1 1 92 92 MET H H 1 7.991 0.003 . 1 . . . . 92 MET H . 25019 1 320 . 1 1 92 92 MET CA C 13 51.972 0.000 . 1 . . . . 92 MET CA . 25019 1 321 . 1 1 92 92 MET CB C 13 30.698 0.000 . 1 . . . . 92 MET CB . 25019 1 322 . 1 1 92 92 MET N N 15 121.884 0.008 . 1 . . . . 92 MET N . 25019 1 323 . 1 1 93 93 VAL H H 1 9.183 0.003 . 1 . . . . 93 VAL H . 25019 1 324 . 1 1 93 93 VAL CA C 13 62.104 0.000 . 1 . . . . 93 VAL CA . 25019 1 325 . 1 1 93 93 VAL CB C 13 32.074 0.000 . 1 . . . . 93 VAL CB . 25019 1 326 . 1 1 93 93 VAL N N 15 124.506 0.029 . 1 . . . . 93 VAL N . 25019 1 327 . 1 1 94 94 ILE H H 1 8.817 0.002 . 1 . . . . 94 ILE H . 25019 1 328 . 1 1 94 94 ILE CA C 13 60.842 0.000 . 1 . . . . 94 ILE CA . 25019 1 329 . 1 1 94 94 ILE CB C 13 39.718 0.000 . 1 . . . . 94 ILE CB . 25019 1 330 . 1 1 94 94 ILE N N 15 118.277 0.021 . 1 . . . . 94 ILE N . 25019 1 331 . 1 1 95 95 GLY H H 1 6.116 0.004 . 1 . . . . 95 GLY H . 25019 1 332 . 1 1 95 95 GLY CA C 13 41.937 0.000 . 1 . . . . 95 GLY CA . 25019 1 333 . 1 1 95 95 GLY N N 15 104.719 0.018 . 1 . . . . 95 GLY N . 25019 1 334 . 1 1 96 96 GLY H H 1 7.647 0.002 . 1 . . . . 96 GLY H . 25019 1 335 . 1 1 96 96 GLY CA C 13 46.418 0.000 . 1 . . . . 96 GLY CA . 25019 1 336 . 1 1 96 96 GLY N N 15 108.483 0.006 . 1 . . . . 96 GLY N . 25019 1 337 . 1 1 98 98 ARG CA C 13 58.548 0.000 . 1 . . . . 98 ARG CA . 25019 1 338 . 1 1 98 98 ARG CB C 13 29.735 0.000 . 1 . . . . 98 ARG CB . 25019 1 339 . 1 1 99 99 VAL H H 1 7.341 0.002 . 1 . . . . 99 VAL H . 25019 1 340 . 1 1 99 99 VAL CA C 13 66.619 0.000 . 1 . . . . 99 VAL CA . 25019 1 341 . 1 1 99 99 VAL CB C 13 31.591 0.000 . 1 . . . . 99 VAL CB . 25019 1 342 . 1 1 99 99 VAL N N 15 120.836 0.026 . 1 . . . . 99 VAL N . 25019 1 343 . 1 1 100 100 TYR H H 1 8.705 0.002 . 1 . . . . 100 TYR H . 25019 1 344 . 1 1 100 100 TYR CA C 13 60.487 0.000 . 1 . . . . 100 TYR CA . 25019 1 345 . 1 1 100 100 TYR CB C 13 37.334 0.000 . 1 . . . . 100 TYR CB . 25019 1 346 . 1 1 100 100 TYR N N 15 118.288 0.015 . 1 . . . . 100 TYR N . 25019 1 347 . 1 1 101 101 GLU H H 1 8.134 0.002 . 1 . . . . 101 GLU H . 25019 1 348 . 1 1 101 101 GLU CA C 13 59.977 0.000 . 1 . . . . 101 GLU CA . 25019 1 349 . 1 1 101 101 GLU CB C 13 29.900 0.000 . 1 . . . . 101 GLU CB . 25019 1 350 . 1 1 101 101 GLU N N 15 116.817 0.000 . 1 . . . . 101 GLU N . 25019 1 351 . 1 1 102 102 GLN H H 1 7.756 0.002 . 1 . . . . 102 GLN H . 25019 1 352 . 1 1 102 102 GLN CA C 13 58.500 0.000 . 1 . . . . 102 GLN CA . 25019 1 353 . 1 1 102 102 GLN CB C 13 30.051 0.000 . 1 . . . . 102 GLN CB . 25019 1 354 . 1 1 102 102 GLN N N 15 115.361 0.018 . 1 . . . . 102 GLN N . 25019 1 355 . 1 1 103 103 PHE H H 1 7.805 0.002 . 1 . . . . 103 PHE H . 25019 1 356 . 1 1 103 103 PHE CA C 13 60.282 0.000 . 1 . . . . 103 PHE CA . 25019 1 357 . 1 1 103 103 PHE CB C 13 42.044 0.000 . 1 . . . . 103 PHE CB . 25019 1 358 . 1 1 103 103 PHE N N 15 112.590 0.006 . 1 . . . . 103 PHE N . 25019 1 359 . 1 1 104 104 LEU H H 1 8.257 0.001 . 1 . . . . 104 LEU H . 25019 1 360 . 1 1 104 104 LEU CA C 13 60.638 0.000 . 1 . . . . 104 LEU CA . 25019 1 361 . 1 1 104 104 LEU CB C 13 38.865 0.000 . 1 . . . . 104 LEU CB . 25019 1 362 . 1 1 104 104 LEU N N 15 123.563 0.011 . 1 . . . . 104 LEU N . 25019 1 363 . 1 1 105 105 PRO CA C 13 65.741 0.000 . 1 . . . . 105 PRO CA . 25019 1 364 . 1 1 105 105 PRO CB C 13 31.456 0.000 . 1 . . . . 105 PRO CB . 25019 1 365 . 1 1 106 106 LYS H H 1 7.473 0.001 . 1 . . . . 106 LYS H . 25019 1 366 . 1 1 106 106 LYS CA C 13 55.124 0.000 . 1 . . . . 106 LYS CA . 25019 1 367 . 1 1 106 106 LYS CB C 13 34.541 0.000 . 1 . . . . 106 LYS CB . 25019 1 368 . 1 1 106 106 LYS N N 15 112.587 0.010 . 1 . . . . 106 LYS N . 25019 1 369 . 1 1 107 107 ALA H H 1 7.991 0.006 . 1 . . . . 107 ALA H . 25019 1 370 . 1 1 107 107 ALA CA C 13 52.520 0.000 . 1 . . . . 107 ALA CA . 25019 1 371 . 1 1 107 107 ALA CB C 13 20.931 0.000 . 1 . . . . 107 ALA CB . 25019 1 372 . 1 1 107 107 ALA N N 15 122.778 0.029 . 1 . . . . 107 ALA N . 25019 1 373 . 1 1 108 108 GLN H H 1 9.222 0.002 . 1 . . . . 108 GLN H . 25019 1 374 . 1 1 108 108 GLN CA C 13 55.782 0.000 . 1 . . . . 108 GLN CA . 25019 1 375 . 1 1 108 108 GLN CB C 13 32.191 0.000 . 1 . . . . 108 GLN CB . 25019 1 376 . 1 1 108 108 GLN N N 15 118.082 0.017 . 1 . . . . 108 GLN N . 25019 1 377 . 1 1 109 109 LYS H H 1 7.758 0.006 . 1 . . . . 109 LYS H . 25019 1 378 . 1 1 109 109 LYS CA C 13 56.320 0.000 . 1 . . . . 109 LYS CA . 25019 1 379 . 1 1 109 109 LYS CB C 13 36.977 0.000 . 1 . . . . 109 LYS CB . 25019 1 380 . 1 1 109 109 LYS N N 15 120.419 0.012 . 1 . . . . 109 LYS N . 25019 1 381 . 1 1 110 110 LEU H H 1 8.987 0.003 . 1 . . . . 110 LEU H . 25019 1 382 . 1 1 110 110 LEU CA C 13 53.106 0.000 . 1 . . . . 110 LEU CA . 25019 1 383 . 1 1 110 110 LEU CB C 13 44.875 0.000 . 1 . . . . 110 LEU CB . 25019 1 384 . 1 1 110 110 LEU N N 15 122.210 0.021 . 1 . . . . 110 LEU N . 25019 1 385 . 1 1 111 111 TYR H H 1 9.421 0.002 . 1 . . . . 111 TYR H . 25019 1 386 . 1 1 111 111 TYR CA C 13 56.063 0.000 . 1 . . . . 111 TYR CA . 25019 1 387 . 1 1 111 111 TYR CB C 13 38.728 0.000 . 1 . . . . 111 TYR CB . 25019 1 388 . 1 1 111 111 TYR N N 15 122.083 0.018 . 1 . . . . 111 TYR N . 25019 1 389 . 1 1 112 112 LEU H H 1 9.612 0.002 . 1 . . . . 112 LEU H . 25019 1 390 . 1 1 112 112 LEU CA C 13 52.943 0.000 . 1 . . . . 112 LEU CA . 25019 1 391 . 1 1 112 112 LEU CB C 13 44.802 0.000 . 1 . . . . 112 LEU CB . 25019 1 392 . 1 1 112 112 LEU N N 15 123.500 0.011 . 1 . . . . 112 LEU N . 25019 1 393 . 1 1 113 113 THR H H 1 8.038 0.002 . 1 . . . . 113 THR H . 25019 1 394 . 1 1 113 113 THR CA C 13 60.264 0.000 . 1 . . . . 113 THR CA . 25019 1 395 . 1 1 113 113 THR CB C 13 69.756 0.000 . 1 . . . . 113 THR CB . 25019 1 396 . 1 1 113 113 THR N N 15 117.917 0.038 . 1 . . . . 113 THR N . 25019 1 397 . 1 1 114 114 HIS H H 1 9.155 0.006 . 1 . . . . 114 HIS H . 25019 1 398 . 1 1 114 114 HIS CA C 13 54.622 0.000 . 1 . . . . 114 HIS CA . 25019 1 399 . 1 1 114 114 HIS CB C 13 29.909 0.000 . 1 . . . . 114 HIS CB . 25019 1 400 . 1 1 114 114 HIS N N 15 126.403 0.019 . 1 . . . . 114 HIS N . 25019 1 401 . 1 1 115 115 ILE H H 1 9.151 0.002 . 1 . . . . 115 ILE H . 25019 1 402 . 1 1 115 115 ILE CA C 13 61.264 0.000 . 1 . . . . 115 ILE CA . 25019 1 403 . 1 1 115 115 ILE CB C 13 39.501 0.000 . 1 . . . . 115 ILE CB . 25019 1 404 . 1 1 115 115 ILE N N 15 128.145 0.009 . 1 . . . . 115 ILE N . 25019 1 405 . 1 1 116 116 ASP H H 1 8.163 0.002 . 1 . . . . 116 ASP H . 25019 1 406 . 1 1 116 116 ASP CA C 13 53.855 0.000 . 1 . . . . 116 ASP CA . 25019 1 407 . 1 1 116 116 ASP CB C 13 38.991 0.000 . 1 . . . . 116 ASP CB . 25019 1 408 . 1 1 116 116 ASP N N 15 129.582 0.016 . 1 . . . . 116 ASP N . 25019 1 409 . 1 1 117 117 ALA H H 1 8.077 0.001 . 1 . . . . 117 ALA H . 25019 1 410 . 1 1 117 117 ALA CA C 13 51.168 0.000 . 1 . . . . 117 ALA CA . 25019 1 411 . 1 1 117 117 ALA CB C 13 21.689 0.000 . 1 . . . . 117 ALA CB . 25019 1 412 . 1 1 117 117 ALA N N 15 125.045 0.022 . 1 . . . . 117 ALA N . 25019 1 413 . 1 1 118 118 GLU H H 1 8.461 0.001 . 1 . . . . 118 GLU H . 25019 1 414 . 1 1 118 118 GLU CA C 13 55.705 0.000 . 1 . . . . 118 GLU CA . 25019 1 415 . 1 1 118 118 GLU CB C 13 29.976 0.000 . 1 . . . . 118 GLU CB . 25019 1 416 . 1 1 118 118 GLU N N 15 122.626 0.019 . 1 . . . . 118 GLU N . 25019 1 417 . 1 1 119 119 VAL H H 1 8.479 0.002 . 1 . . . . 119 VAL H . 25019 1 418 . 1 1 119 119 VAL CA C 13 59.886 0.000 . 1 . . . . 119 VAL CA . 25019 1 419 . 1 1 119 119 VAL CB C 13 35.228 0.000 . 1 . . . . 119 VAL CB . 25019 1 420 . 1 1 119 119 VAL N N 15 122.206 0.030 . 1 . . . . 119 VAL N . 25019 1 421 . 1 1 120 120 GLU H H 1 8.405 0.001 . 1 . . . . 120 GLU H . 25019 1 422 . 1 1 120 120 GLU CA C 13 55.987 0.000 . 1 . . . . 120 GLU CA . 25019 1 423 . 1 1 120 120 GLU CB C 13 29.828 0.000 . 1 . . . . 120 GLU CB . 25019 1 424 . 1 1 120 120 GLU N N 15 124.946 0.023 . 1 . . . . 120 GLU N . 25019 1 425 . 1 1 121 121 GLY H H 1 7.990 0.003 . 1 . . . . 121 GLY H . 25019 1 426 . 1 1 121 121 GLY CA C 13 45.469 0.000 . 1 . . . . 121 GLY CA . 25019 1 427 . 1 1 121 121 GLY N N 15 110.281 0.032 . 1 . . . . 121 GLY N . 25019 1 428 . 1 1 122 122 ASP H H 1 8.163 0.000 . 1 . . . . 122 ASP H . 25019 1 429 . 1 1 122 122 ASP CA C 13 53.918 0.000 . 1 . . . . 122 ASP CA . 25019 1 430 . 1 1 122 122 ASP CB C 13 42.086 0.000 . 1 . . . . 122 ASP CB . 25019 1 431 . 1 1 122 122 ASP N N 15 117.501 0.004 . 1 . . . . 122 ASP N . 25019 1 432 . 1 1 123 123 THR H H 1 8.024 0.004 . 1 . . . . 123 THR H . 25019 1 433 . 1 1 123 123 THR CA C 13 61.903 0.000 . 1 . . . . 123 THR CA . 25019 1 434 . 1 1 123 123 THR CB C 13 70.246 0.000 . 1 . . . . 123 THR CB . 25019 1 435 . 1 1 123 123 THR N N 15 115.582 0.006 . 1 . . . . 123 THR N . 25019 1 436 . 1 1 124 124 HIS H H 1 8.782 0.003 . 1 . . . . 124 HIS H . 25019 1 437 . 1 1 124 124 HIS CA C 13 54.128 0.000 . 1 . . . . 124 HIS CA . 25019 1 438 . 1 1 124 124 HIS CB C 13 31.430 0.000 . 1 . . . . 124 HIS CB . 25019 1 439 . 1 1 124 124 HIS N N 15 121.903 0.011 . 1 . . . . 124 HIS N . 25019 1 440 . 1 1 125 125 PHE H H 1 8.972 0.001 . 1 . . . . 125 PHE H . 25019 1 441 . 1 1 125 125 PHE CA C 13 57.638 0.000 . 1 . . . . 125 PHE CA . 25019 1 442 . 1 1 125 125 PHE CB C 13 40.174 0.000 . 1 . . . . 125 PHE CB . 25019 1 443 . 1 1 125 125 PHE N N 15 124.943 0.075 . 1 . . . . 125 PHE N . 25019 1 444 . 1 1 126 126 PRO CA C 13 62.731 0.006 . 1 . . . . 126 PRO CA . 25019 1 445 . 1 1 126 126 PRO CB C 13 31.846 0.000 . 1 . . . . 126 PRO CB . 25019 1 446 . 1 1 127 127 ASP H H 1 7.906 0.004 . 1 . . . . 127 ASP H . 25019 1 447 . 1 1 127 127 ASP CA C 13 55.017 0.000 . 1 . . . . 127 ASP CA . 25019 1 448 . 1 1 127 127 ASP CB C 13 41.198 0.000 . 1 . . . . 127 ASP CB . 25019 1 449 . 1 1 127 127 ASP N N 15 117.842 0.176 . 1 . . . . 127 ASP N . 25019 1 450 . 1 1 128 128 TYR H H 1 7.186 0.000 . 1 . . . . 128 TYR H . 25019 1 451 . 1 1 128 128 TYR CA C 13 55.109 0.000 . 1 . . . . 128 TYR CA . 25019 1 452 . 1 1 128 128 TYR CB C 13 38.763 0.000 . 1 . . . . 128 TYR CB . 25019 1 453 . 1 1 128 128 TYR N N 15 118.362 0.007 . 1 . . . . 128 TYR N . 25019 1 454 . 1 1 129 129 GLU H H 1 8.872 0.004 . 1 . . . . 129 GLU H . 25019 1 455 . 1 1 129 129 GLU CA C 13 53.618 0.000 . 1 . . . . 129 GLU CA . 25019 1 456 . 1 1 129 129 GLU CB C 13 29.476 0.000 . 1 . . . . 129 GLU CB . 25019 1 457 . 1 1 129 129 GLU N N 15 123.982 0.019 . 1 . . . . 129 GLU N . 25019 1 458 . 1 1 130 130 PRO CA C 13 65.762 0.000 . 1 . . . . 130 PRO CA . 25019 1 459 . 1 1 130 130 PRO CB C 13 32.138 0.000 . 1 . . . . 130 PRO CB . 25019 1 460 . 1 1 131 131 ASP H H 1 8.710 0.004 . 1 . . . . 131 ASP H . 25019 1 461 . 1 1 131 131 ASP CA C 13 56.266 0.000 . 1 . . . . 131 ASP CA . 25019 1 462 . 1 1 131 131 ASP CB C 13 40.491 0.000 . 1 . . . . 131 ASP CB . 25019 1 463 . 1 1 131 131 ASP N N 15 114.439 0.032 . 1 . . . . 131 ASP N . 25019 1 464 . 1 1 132 132 ASP H H 1 8.011 0.006 . 1 . . . . 132 ASP H . 25019 1 465 . 1 1 132 132 ASP CA C 13 54.901 0.000 . 1 . . . . 132 ASP CA . 25019 1 466 . 1 1 132 132 ASP CB C 13 42.267 0.000 . 1 . . . . 132 ASP CB . 25019 1 467 . 1 1 132 132 ASP N N 15 117.551 0.016 . 1 . . . . 132 ASP N . 25019 1 468 . 1 1 133 133 TRP H H 1 7.618 0.005 . 1 . . . . 133 TRP H . 25019 1 469 . 1 1 133 133 TRP CA C 13 56.543 0.000 . 1 . . . . 133 TRP CA . 25019 1 470 . 1 1 133 133 TRP CB C 13 33.226 0.000 . 1 . . . . 133 TRP CB . 25019 1 471 . 1 1 133 133 TRP N N 15 119.523 0.030 . 1 . . . . 133 TRP N . 25019 1 472 . 1 1 134 134 GLU H H 1 9.398 0.002 . 1 . . . . 134 GLU H . 25019 1 473 . 1 1 134 134 GLU CA C 13 54.351 0.000 . 1 . . . . 134 GLU CA . 25019 1 474 . 1 1 134 134 GLU CB C 13 32.288 0.000 . 1 . . . . 134 GLU CB . 25019 1 475 . 1 1 134 134 GLU N N 15 123.028 0.020 . 1 . . . . 134 GLU N . 25019 1 476 . 1 1 135 135 SER H H 1 8.954 0.001 . 1 . . . . 135 SER H . 25019 1 477 . 1 1 135 135 SER CA C 13 58.614 0.000 . 1 . . . . 135 SER CA . 25019 1 478 . 1 1 135 135 SER CB C 13 62.356 0.000 . 1 . . . . 135 SER CB . 25019 1 479 . 1 1 135 135 SER N N 15 121.501 0.017 . 1 . . . . 135 SER N . 25019 1 480 . 1 1 136 136 VAL H H 1 8.921 0.003 . 1 . . . . 136 VAL H . 25019 1 481 . 1 1 136 136 VAL CA C 13 61.208 0.000 . 1 . . . . 136 VAL CA . 25019 1 482 . 1 1 136 136 VAL CB C 13 32.459 0.000 . 1 . . . . 136 VAL CB . 25019 1 483 . 1 1 136 136 VAL N N 15 121.880 0.004 . 1 . . . . 136 VAL N . 25019 1 484 . 1 1 137 137 PHE H H 1 7.834 0.003 . 1 . . . . 137 PHE H . 25019 1 485 . 1 1 137 137 PHE CA C 13 58.469 0.000 . 1 . . . . 137 PHE CA . 25019 1 486 . 1 1 137 137 PHE CB C 13 43.005 0.000 . 1 . . . . 137 PHE CB . 25019 1 487 . 1 1 137 137 PHE N N 15 123.510 0.008 . 1 . . . . 137 PHE N . 25019 1 488 . 1 1 138 138 SER H H 1 7.484 0.001 . 1 . . . . 138 SER H . 25019 1 489 . 1 1 138 138 SER CA C 13 57.075 0.000 . 1 . . . . 138 SER CA . 25019 1 490 . 1 1 138 138 SER CB C 13 64.999 0.000 . 1 . . . . 138 SER CB . 25019 1 491 . 1 1 138 138 SER N N 15 119.895 0.016 . 1 . . . . 138 SER N . 25019 1 492 . 1 1 139 139 GLU H H 1 8.612 0.001 . 1 . . . . 139 GLU H . 25019 1 493 . 1 1 139 139 GLU CA C 13 56.256 0.000 . 1 . . . . 139 GLU CA . 25019 1 494 . 1 1 139 139 GLU CB C 13 35.020 0.000 . 1 . . . . 139 GLU CB . 25019 1 495 . 1 1 139 139 GLU N N 15 125.643 0.023 . 1 . . . . 139 GLU N . 25019 1 496 . 1 1 140 140 PHE H H 1 8.543 0.004 . 1 . . . . 140 PHE H . 25019 1 497 . 1 1 140 140 PHE CA C 13 58.528 0.000 . 1 . . . . 140 PHE CA . 25019 1 498 . 1 1 140 140 PHE CB C 13 40.742 0.000 . 1 . . . . 140 PHE CB . 25019 1 499 . 1 1 140 140 PHE N N 15 129.120 0.112 . 1 . . . . 140 PHE N . 25019 1 500 . 1 1 141 141 HIS H H 1 7.943 0.001 . 1 . . . . 141 HIS H . 25019 1 501 . 1 1 141 141 HIS CA C 13 54.188 0.000 . 1 . . . . 141 HIS CA . 25019 1 502 . 1 1 141 141 HIS CB C 13 31.268 0.000 . 1 . . . . 141 HIS CB . 25019 1 503 . 1 1 141 141 HIS N N 15 123.202 0.023 . 1 . . . . 141 HIS N . 25019 1 504 . 1 1 142 142 ASP H H 1 7.905 0.006 . 1 . . . . 142 ASP H . 25019 1 505 . 1 1 142 142 ASP CA C 13 53.227 0.000 . 1 . . . . 142 ASP CA . 25019 1 506 . 1 1 142 142 ASP CB C 13 42.666 0.000 . 1 . . . . 142 ASP CB . 25019 1 507 . 1 1 142 142 ASP N N 15 120.459 0.028 . 1 . . . . 142 ASP N . 25019 1 508 . 1 1 143 143 ALA H H 1 8.018 0.000 . 1 . . . . 143 ALA H . 25019 1 509 . 1 1 143 143 ALA CA C 13 52.956 0.000 . 1 . . . . 143 ALA CA . 25019 1 510 . 1 1 143 143 ALA CB C 13 18.713 0.000 . 1 . . . . 143 ALA CB . 25019 1 511 . 1 1 143 143 ALA N N 15 122.831 0.001 . 1 . . . . 143 ALA N . 25019 1 512 . 1 1 144 144 ASP H H 1 8.998 0.001 . 1 . . . . 144 ASP H . 25019 1 513 . 1 1 144 144 ASP CA C 13 53.256 0.000 . 1 . . . . 144 ASP CA . 25019 1 514 . 1 1 144 144 ASP CB C 13 41.368 0.000 . 1 . . . . 144 ASP CB . 25019 1 515 . 1 1 144 144 ASP N N 15 121.067 0.007 . 1 . . . . 144 ASP N . 25019 1 516 . 1 1 145 145 ALA H H 1 8.033 0.000 . 1 . . . . 145 ALA H . 25019 1 517 . 1 1 145 145 ALA CA C 13 54.763 0.000 . 1 . . . . 145 ALA CA . 25019 1 518 . 1 1 145 145 ALA CB C 13 18.505 0.000 . 1 . . . . 145 ALA CB . 25019 1 519 . 1 1 145 145 ALA N N 15 117.634 0.000 . 1 . . . . 145 ALA N . 25019 1 520 . 1 1 146 146 GLN H H 1 8.048 0.001 . 1 . . . . 146 GLN H . 25019 1 521 . 1 1 146 146 GLN CA C 13 56.694 0.000 . 1 . . . . 146 GLN CA . 25019 1 522 . 1 1 146 146 GLN CB C 13 31.225 0.000 . 1 . . . . 146 GLN CB . 25019 1 523 . 1 1 146 146 GLN N N 15 113.403 0.008 . 1 . . . . 146 GLN N . 25019 1 524 . 1 1 147 147 ASN H H 1 8.232 0.002 . 1 . . . . 147 ASN H . 25019 1 525 . 1 1 147 147 ASN CA C 13 53.004 0.000 . 1 . . . . 147 ASN CA . 25019 1 526 . 1 1 147 147 ASN CB C 13 41.345 0.000 . 1 . . . . 147 ASN CB . 25019 1 527 . 1 1 147 147 ASN N N 15 119.410 0.008 . 1 . . . . 147 ASN N . 25019 1 528 . 1 1 148 148 SER H H 1 8.723 0.001 . 1 . . . . 148 SER H . 25019 1 529 . 1 1 148 148 SER CA C 13 61.955 0.000 . 1 . . . . 148 SER CA . 25019 1 530 . 1 1 148 148 SER CB C 13 64.234 0.000 . 1 . . . . 148 SER CB . 25019 1 531 . 1 1 148 148 SER N N 15 117.560 0.020 . 1 . . . . 148 SER N . 25019 1 532 . 1 1 149 149 HIS H H 1 7.138 0.001 . 1 . . . . 149 HIS H . 25019 1 533 . 1 1 149 149 HIS CA C 13 55.793 0.000 . 1 . . . . 149 HIS CA . 25019 1 534 . 1 1 149 149 HIS CB C 13 35.522 0.000 . 1 . . . . 149 HIS CB . 25019 1 535 . 1 1 149 149 HIS N N 15 119.379 0.015 . 1 . . . . 149 HIS N . 25019 1 536 . 1 1 150 150 SER H H 1 8.488 0.004 . 1 . . . . 150 SER H . 25019 1 537 . 1 1 150 150 SER CA C 13 58.564 0.000 . 1 . . . . 150 SER CA . 25019 1 538 . 1 1 150 150 SER CB C 13 64.510 0.000 . 1 . . . . 150 SER CB . 25019 1 539 . 1 1 150 150 SER N N 15 112.877 0.008 . 1 . . . . 150 SER N . 25019 1 540 . 1 1 151 151 TYR H H 1 7.608 0.003 . 1 . . . . 151 TYR H . 25019 1 541 . 1 1 151 151 TYR CA C 13 54.880 0.000 . 1 . . . . 151 TYR CA . 25019 1 542 . 1 1 151 151 TYR CB C 13 39.071 0.000 . 1 . . . . 151 TYR CB . 25019 1 543 . 1 1 151 151 TYR N N 15 115.011 0.020 . 1 . . . . 151 TYR N . 25019 1 544 . 1 1 152 152 CYS H H 1 8.225 0.002 . 1 . . . . 152 CYS H . 25019 1 545 . 1 1 152 152 CYS CA C 13 54.979 0.000 . 1 . . . . 152 CYS CA . 25019 1 546 . 1 1 152 152 CYS CB C 13 30.078 0.000 . 1 . . . . 152 CYS CB . 25019 1 547 . 1 1 152 152 CYS N N 15 118.619 0.012 . 1 . . . . 152 CYS N . 25019 1 548 . 1 1 153 153 PHE H H 1 8.355 0.001 . 1 . . . . 153 PHE H . 25019 1 549 . 1 1 153 153 PHE CA C 13 55.294 0.000 . 1 . . . . 153 PHE CA . 25019 1 550 . 1 1 153 153 PHE CB C 13 40.470 0.000 . 1 . . . . 153 PHE CB . 25019 1 551 . 1 1 153 153 PHE N N 15 128.196 0.023 . 1 . . . . 153 PHE N . 25019 1 552 . 1 1 154 154 GLU H H 1 9.668 0.002 . 1 . . . . 154 GLU H . 25019 1 553 . 1 1 154 154 GLU CA C 13 54.848 0.000 . 1 . . . . 154 GLU CA . 25019 1 554 . 1 1 154 154 GLU CB C 13 34.545 0.000 . 1 . . . . 154 GLU CB . 25019 1 555 . 1 1 154 154 GLU N N 15 124.000 0.014 . 1 . . . . 154 GLU N . 25019 1 556 . 1 1 155 155 ILE H H 1 8.650 0.002 . 1 . . . . 155 ILE H . 25019 1 557 . 1 1 155 155 ILE CA C 13 60.088 0.000 . 1 . . . . 155 ILE CA . 25019 1 558 . 1 1 155 155 ILE CB C 13 40.646 0.000 . 1 . . . . 155 ILE CB . 25019 1 559 . 1 1 155 155 ILE N N 15 124.132 0.019 . 1 . . . . 155 ILE N . 25019 1 560 . 1 1 156 156 LEU H H 1 9.154 0.003 . 1 . . . . 156 LEU H . 25019 1 561 . 1 1 156 156 LEU CA C 13 53.692 0.000 . 1 . . . . 156 LEU CA . 25019 1 562 . 1 1 156 156 LEU CB C 13 45.944 0.000 . 1 . . . . 156 LEU CB . 25019 1 563 . 1 1 156 156 LEU N N 15 126.086 0.042 . 1 . . . . 156 LEU N . 25019 1 564 . 1 1 157 157 GLU H H 1 9.253 0.001 . 1 . . . . 157 GLU H . 25019 1 565 . 1 1 157 157 GLU CA C 13 54.761 0.000 . 1 . . . . 157 GLU CA . 25019 1 566 . 1 1 157 157 GLU CB C 13 33.786 0.000 . 1 . . . . 157 GLU CB . 25019 1 567 . 1 1 157 157 GLU N N 15 119.976 0.006 . 1 . . . . 157 GLU N . 25019 1 568 . 1 1 158 158 ARG H H 1 8.065 0.001 . 1 . . . . 158 ARG H . 25019 1 569 . 1 1 158 158 ARG CA C 13 57.013 0.000 . 1 . . . . 158 ARG CA . 25019 1 570 . 1 1 158 158 ARG CB C 13 30.684 0.000 . 1 . . . . 158 ARG CB . 25019 1 571 . 1 1 158 158 ARG N N 15 127.113 0.019 . 1 . . . . 158 ARG N . 25019 1 572 . 1 1 159 159 ARG H H 1 7.961 0.002 . 1 . . . . 159 ARG H . 25019 1 573 . 1 1 159 159 ARG CA C 13 58.310 0.000 . 1 . . . . 159 ARG CA . 25019 1 574 . 1 1 159 159 ARG CB C 13 30.943 0.000 . 1 . . . . 159 ARG CB . 25019 1 575 . 1 1 159 159 ARG N N 15 131.645 0.014 . 1 . . . . 159 ARG N . 25019 1 stop_ save_