data_50243 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50243 _Entry.Title ; Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-23 _Entry.Accession_date 2020-04-23 _Entry.Last_release_date 2020-04-23 _Entry.Original_release_date 2020-04-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Cristina Olivieri . . . 0000-0001-6957-6743 50243 2 Geoffrey Li . C. . 0000-0001-5035-5916 50243 3 Manu 'Veliparambil Subrahmanian' . . . . 50243 4 Gianluigi Veglia . . . 0000-0002-2795-6964 50243 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50243 heteronucl_NOEs 1 50243 heteronucl_T1_relaxation 1 50243 heteronucl_T2_relaxation 1 50243 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 50243 '15N chemical shifts' 74 50243 '1H chemical shifts' 222 50243 'T1 relaxation values' 69 50243 'T2 relaxation values' 71 50243 'heteronuclear NOE values' 60 50243 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-05-15 . original BMRB . 50243 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50238 'protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A.' 50243 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50243 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32338601 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLIFE _Citation.Journal_name_full . _Citation.Journal_volume 9 _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 e55607 _Citation.Page_last e55607 _Citation.Year 2020 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cristina Olivieri . . . . 50243 1 2 Yingjie Wang . . . . 50243 1 3 Geoffrey Li . C. . . 50243 1 4 Manu 'Veliparambil Subrahmanian' . . . . 50243 1 5 Jonggul Kim . . . . 50243 1 6 Benjamin Stultz . R. . . 50243 1 7 Matthew Neibergall . . . . 50243 1 8 Fernando Porcelli . . . . 50243 1 9 Joseph Muretta . M. . . 50243 1 10 David Thomas . D. . . 50243 1 11 Jiali Gao . . . . 50243 1 12 Donald Blumenthal . K. . . 50243 1 13 Susan Taylor . S. . . 50243 1 14 Gianluigi Veglia . . . . 50243 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Backbone assignment of IDP' 50243 1 'Fast and slow dynamics' 50243 1 IDP 50243 1 'PKA-C inhibitor' 50243 1 'Solution NMR' 50243 1 TR-FRET 50243 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50243 _Assembly.ID 1 _Assembly.Name PKA-C/AMPPNP/Mg2+/PKIa _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 48944.14 _Assembly.Enzyme_commission_number 2.7.11.11 _Assembly.Details 'PKIa-bound to PKA-C saturated with AMPPNP and Mg2+' _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 PKIA 1 $entity_1 . . yes native no no . ligand . 50243 1 2 PKA-C 2 $entity_2 . . no native no no . Enzyme . 50243 1 3 AMPPNP 3 $entity_ANP . . no native no no . Ligand 'ATP analog' 50243 1 4 Mg2+ 4 $entity_MG . . no native no no . 'Enzyme cofactor' . 50243 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1atp . . X-ray 2.2 . 'Crystal structure of the PKA-C complexed with ATP, 2Mg2+ and a peptide inhibitor (20 aa of PKIa from residue 5 to residue 24)' 50243 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Fast exchange' 50243 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PKIa binds PKA-C and inhibits the enzyme function' 50243 1 'PKIa mediates the nuclear exportation of PKA-C by interaction with CRM1/RanGTP complex' 50243 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50243 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; TDVETTYADFIASGRTGRRN AIHDILVSSASGNSNELALK LAGLDINKTEGEEDAQRSST EQSGEAQGEAAKSES ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7857.33 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P61926 . IPKA_RABIT . . . . . . . . . . . . . . 50243 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cAMP-dependent protein kinase A inhibitor' 50243 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 . THR . 50243 1 2 . ASP . 50243 1 3 . VAL . 50243 1 4 . GLU . 50243 1 5 . THR . 50243 1 6 . THR . 50243 1 7 . TYR . 50243 1 8 . ALA . 50243 1 9 . ASP . 50243 1 10 . PHE . 50243 1 11 . ILE . 50243 1 12 . ALA . 50243 1 13 . SER . 50243 1 14 . GLY . 50243 1 15 . ARG . 50243 1 16 . THR . 50243 1 17 . GLY . 50243 1 18 . ARG . 50243 1 19 . ARG . 50243 1 20 . ASN . 50243 1 21 . ALA . 50243 1 22 . ILE . 50243 1 23 . HIS . 50243 1 24 . ASP . 50243 1 25 . ILE . 50243 1 26 . LEU . 50243 1 27 . VAL . 50243 1 28 . SER . 50243 1 29 . SER . 50243 1 30 . ALA . 50243 1 31 . SER . 50243 1 32 . GLY . 50243 1 33 . ASN . 50243 1 34 . SER . 50243 1 35 . ASN . 50243 1 36 . GLU . 50243 1 37 . LEU . 50243 1 38 . ALA . 50243 1 39 . LEU . 50243 1 40 . LYS . 50243 1 41 . LEU . 50243 1 42 . ALA . 50243 1 43 . GLY . 50243 1 44 . LEU . 50243 1 45 . ASP . 50243 1 46 . ILE . 50243 1 47 . ASN . 50243 1 48 . LYS . 50243 1 49 . THR . 50243 1 50 . GLU . 50243 1 51 . GLY . 50243 1 52 . GLU . 50243 1 53 . GLU . 50243 1 54 . ASP . 50243 1 55 . ALA . 50243 1 56 . GLN . 50243 1 57 . ARG . 50243 1 58 . SER . 50243 1 59 . SER . 50243 1 60 . THR . 50243 1 61 . GLU . 50243 1 62 . GLN . 50243 1 63 . SER . 50243 1 64 . GLY . 50243 1 65 . GLU . 50243 1 66 . ALA . 50243 1 67 . GLN . 50243 1 68 . GLY . 50243 1 69 . GLU . 50243 1 70 . ALA . 50243 1 71 . ALA . 50243 1 72 . LYS . 50243 1 73 . SER . 50243 1 74 . GLU . 50243 1 75 . SER . 50243 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 . THR 1 1 50243 1 . ASP 2 2 50243 1 . VAL 3 3 50243 1 . GLU 4 4 50243 1 . THR 5 5 50243 1 . THR 6 6 50243 1 . TYR 7 7 50243 1 . ALA 8 8 50243 1 . ASP 9 9 50243 1 . PHE 10 10 50243 1 . ILE 11 11 50243 1 . ALA 12 12 50243 1 . SER 13 13 50243 1 . GLY 14 14 50243 1 . ARG 15 15 50243 1 . THR 16 16 50243 1 . GLY 17 17 50243 1 . ARG 18 18 50243 1 . ARG 19 19 50243 1 . ASN 20 20 50243 1 . ALA 21 21 50243 1 . ILE 22 22 50243 1 . HIS 23 23 50243 1 . ASP 24 24 50243 1 . ILE 25 25 50243 1 . LEU 26 26 50243 1 . VAL 27 27 50243 1 . SER 28 28 50243 1 . SER 29 29 50243 1 . ALA 30 30 50243 1 . SER 31 31 50243 1 . GLY 32 32 50243 1 . ASN 33 33 50243 1 . SER 34 34 50243 1 . ASN 35 35 50243 1 . GLU 36 36 50243 1 . LEU 37 37 50243 1 . ALA 38 38 50243 1 . LEU 39 39 50243 1 . LYS 40 40 50243 1 . LEU 41 41 50243 1 . ALA 42 42 50243 1 . GLY 43 43 50243 1 . LEU 44 44 50243 1 . ASP 45 45 50243 1 . ILE 46 46 50243 1 . ASN 47 47 50243 1 . LYS 48 48 50243 1 . THR 49 49 50243 1 . GLU 50 50 50243 1 . GLY 51 51 50243 1 . GLU 52 52 50243 1 . GLU 53 53 50243 1 . ASP 54 54 50243 1 . ALA 55 55 50243 1 . GLN 56 56 50243 1 . ARG 57 57 50243 1 . SER 58 58 50243 1 . SER 59 59 50243 1 . THR 60 60 50243 1 . GLU 61 61 50243 1 . GLN 62 62 50243 1 . SER 63 63 50243 1 . GLY 64 64 50243 1 . GLU 65 65 50243 1 . ALA 66 66 50243 1 . GLN 67 67 50243 1 . GLY 68 68 50243 1 . GLU 69 69 50243 1 . ALA 70 70 50243 1 . ALA 71 71 50243 1 . LYS 72 72 50243 1 . SER 73 73 50243 1 . GLU 74 74 50243 1 . SER 75 75 50243 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50243 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; GNAAAAKKGSEQESVKEFLA KAKEDFLKKWETPSQNTAQL DQFDRIKTLGTGSFGRVMLV KHKESGNHYAMKILDKQKVV KLKQIEHTLNEKRILQAVNF PFLVKLEFSFKDNSNLYMVM EYVAGGEMFSHLRRIGRFSE PHARFYAAQIVLTFEYLHSL DLIYRDLKPENLLIDQQGYI QVTDFGFAKRVKGRTWTLCG TPEYLAPEIILSKGYNKAVD WWALGVLIYEMAAGYPPFFA DQPIQIYEKIVSGKVRFPSH FSSDLKDLLRNLLQVDLTKR FGNLKNGVNDIKNHKWFATT DWIAIYQRKVEAPFIPKFKG PGDTSNFDDYEEEEIRVSIN EKCGKEFTEF ; _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 350 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number EC:2.7.11.11 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40439.43 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P05132 . KAPCA_MOUSE . . . . . . . . . . . . . . 50243 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Substrate phosphorylation on Thr or Ser residues. Protein Kinase involves in cell signaling.' 50243 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 . GLY . 50243 2 2 . ASN . 50243 2 3 . ALA . 50243 2 4 . ALA . 50243 2 5 . ALA . 50243 2 6 . ALA . 50243 2 7 . LYS . 50243 2 8 . LYS . 50243 2 9 . GLY . 50243 2 10 . SER . 50243 2 11 . GLU . 50243 2 12 . GLN . 50243 2 13 . GLU . 50243 2 14 . SER . 50243 2 15 . VAL . 50243 2 16 . LYS . 50243 2 17 . GLU . 50243 2 18 . PHE . 50243 2 19 . LEU . 50243 2 20 . ALA . 50243 2 21 . LYS . 50243 2 22 . ALA . 50243 2 23 . LYS . 50243 2 24 . GLU . 50243 2 25 . ASP . 50243 2 26 . PHE . 50243 2 27 . LEU . 50243 2 28 . LYS . 50243 2 29 . LYS . 50243 2 30 . TRP . 50243 2 31 . GLU . 50243 2 32 . THR . 50243 2 33 . PRO . 50243 2 34 . SER . 50243 2 35 . GLN . 50243 2 36 . ASN . 50243 2 37 . THR . 50243 2 38 . ALA . 50243 2 39 . GLN . 50243 2 40 . LEU . 50243 2 41 . ASP . 50243 2 42 . GLN . 50243 2 43 . PHE . 50243 2 44 . ASP . 50243 2 45 . ARG . 50243 2 46 . ILE . 50243 2 47 . LYS . 50243 2 48 . THR . 50243 2 49 . LEU . 50243 2 50 . GLY . 50243 2 51 . THR . 50243 2 52 . GLY . 50243 2 53 . SER . 50243 2 54 . PHE . 50243 2 55 . GLY . 50243 2 56 . ARG . 50243 2 57 . VAL . 50243 2 58 . MET . 50243 2 59 . LEU . 50243 2 60 . VAL . 50243 2 61 . LYS . 50243 2 62 . HIS . 50243 2 63 . LYS . 50243 2 64 . GLU . 50243 2 65 . SER . 50243 2 66 . GLY . 50243 2 67 . ASN . 50243 2 68 . HIS . 50243 2 69 . TYR . 50243 2 70 . ALA . 50243 2 71 . MET . 50243 2 72 . LYS . 50243 2 73 . ILE . 50243 2 74 . LEU . 50243 2 75 . ASP . 50243 2 76 . LYS . 50243 2 77 . GLN . 50243 2 78 . LYS . 50243 2 79 . VAL . 50243 2 80 . VAL . 50243 2 81 . LYS . 50243 2 82 . LEU . 50243 2 83 . LYS . 50243 2 84 . GLN . 50243 2 85 . ILE . 50243 2 86 . GLU . 50243 2 87 . HIS . 50243 2 88 . THR . 50243 2 89 . LEU . 50243 2 90 . ASN . 50243 2 91 . GLU . 50243 2 92 . LYS . 50243 2 93 . ARG . 50243 2 94 . ILE . 50243 2 95 . LEU . 50243 2 96 . GLN . 50243 2 97 . ALA . 50243 2 98 . VAL . 50243 2 99 . ASN . 50243 2 100 . PHE . 50243 2 101 . PRO . 50243 2 102 . PHE . 50243 2 103 . LEU . 50243 2 104 . VAL . 50243 2 105 . LYS . 50243 2 106 . LEU . 50243 2 107 . GLU . 50243 2 108 . PHE . 50243 2 109 . SER . 50243 2 110 . PHE . 50243 2 111 . LYS . 50243 2 112 . ASP . 50243 2 113 . ASN . 50243 2 114 . SER . 50243 2 115 . ASN . 50243 2 116 . LEU . 50243 2 117 . TYR . 50243 2 118 . MET . 50243 2 119 . VAL . 50243 2 120 . MET . 50243 2 121 . GLU . 50243 2 122 . TYR . 50243 2 123 . VAL . 50243 2 124 . ALA . 50243 2 125 . GLY . 50243 2 126 . GLY . 50243 2 127 . GLU . 50243 2 128 . MET . 50243 2 129 . PHE . 50243 2 130 . SER . 50243 2 131 . HIS . 50243 2 132 . LEU . 50243 2 133 . ARG . 50243 2 134 . ARG . 50243 2 135 . ILE . 50243 2 136 . GLY . 50243 2 137 . ARG . 50243 2 138 . PHE . 50243 2 139 . SER . 50243 2 140 . GLU . 50243 2 141 . PRO . 50243 2 142 . HIS . 50243 2 143 . ALA . 50243 2 144 . ARG . 50243 2 145 . PHE . 50243 2 146 . TYR . 50243 2 147 . ALA . 50243 2 148 . ALA . 50243 2 149 . GLN . 50243 2 150 . ILE . 50243 2 151 . VAL . 50243 2 152 . LEU . 50243 2 153 . THR . 50243 2 154 . PHE . 50243 2 155 . GLU . 50243 2 156 . TYR . 50243 2 157 . LEU . 50243 2 158 . HIS . 50243 2 159 . SER . 50243 2 160 . LEU . 50243 2 161 . ASP . 50243 2 162 . LEU . 50243 2 163 . ILE . 50243 2 164 . TYR . 50243 2 165 . ARG . 50243 2 166 . ASP . 50243 2 167 . LEU . 50243 2 168 . LYS . 50243 2 169 . PRO . 50243 2 170 . GLU . 50243 2 171 . ASN . 50243 2 172 . LEU . 50243 2 173 . LEU . 50243 2 174 . ILE . 50243 2 175 . ASP . 50243 2 176 . GLN . 50243 2 177 . GLN . 50243 2 178 . GLY . 50243 2 179 . TYR . 50243 2 180 . ILE . 50243 2 181 . GLN . 50243 2 182 . VAL . 50243 2 183 . THR . 50243 2 184 . ASP . 50243 2 185 . PHE . 50243 2 186 . GLY . 50243 2 187 . PHE . 50243 2 188 . ALA . 50243 2 189 . LYS . 50243 2 190 . ARG . 50243 2 191 . VAL . 50243 2 192 . LYS . 50243 2 193 . GLY . 50243 2 194 . ARG . 50243 2 195 . THR . 50243 2 196 . TRP . 50243 2 197 . THR . 50243 2 198 . LEU . 50243 2 199 . CYS . 50243 2 200 . GLY . 50243 2 201 . THR . 50243 2 202 . PRO . 50243 2 203 . GLU . 50243 2 204 . TYR . 50243 2 205 . LEU . 50243 2 206 . ALA . 50243 2 207 . PRO . 50243 2 208 . GLU . 50243 2 209 . ILE . 50243 2 210 . ILE . 50243 2 211 . LEU . 50243 2 212 . SER . 50243 2 213 . LYS . 50243 2 214 . GLY . 50243 2 215 . TYR . 50243 2 216 . ASN . 50243 2 217 . LYS . 50243 2 218 . ALA . 50243 2 219 . VAL . 50243 2 220 . ASP . 50243 2 221 . TRP . 50243 2 222 . TRP . 50243 2 223 . ALA . 50243 2 224 . LEU . 50243 2 225 . GLY . 50243 2 226 . VAL . 50243 2 227 . LEU . 50243 2 228 . ILE . 50243 2 229 . TYR . 50243 2 230 . GLU . 50243 2 231 . MET . 50243 2 232 . ALA . 50243 2 233 . ALA . 50243 2 234 . GLY . 50243 2 235 . TYR . 50243 2 236 . PRO . 50243 2 237 . PRO . 50243 2 238 . PHE . 50243 2 239 . PHE . 50243 2 240 . ALA . 50243 2 241 . ASP . 50243 2 242 . GLN . 50243 2 243 . PRO . 50243 2 244 . ILE . 50243 2 245 . GLN . 50243 2 246 . ILE . 50243 2 247 . TYR . 50243 2 248 . GLU . 50243 2 249 . LYS . 50243 2 250 . ILE . 50243 2 251 . VAL . 50243 2 252 . SER . 50243 2 253 . GLY . 50243 2 254 . LYS . 50243 2 255 . VAL . 50243 2 256 . ARG . 50243 2 257 . PHE . 50243 2 258 . PRO . 50243 2 259 . SER . 50243 2 260 . HIS . 50243 2 261 . PHE . 50243 2 262 . SER . 50243 2 263 . SER . 50243 2 264 . ASP . 50243 2 265 . LEU . 50243 2 266 . LYS . 50243 2 267 . ASP . 50243 2 268 . LEU . 50243 2 269 . LEU . 50243 2 270 . ARG . 50243 2 271 . ASN . 50243 2 272 . LEU . 50243 2 273 . LEU . 50243 2 274 . GLN . 50243 2 275 . VAL . 50243 2 276 . ASP . 50243 2 277 . LEU . 50243 2 278 . THR . 50243 2 279 . LYS . 50243 2 280 . ARG . 50243 2 281 . PHE . 50243 2 282 . GLY . 50243 2 283 . ASN . 50243 2 284 . LEU . 50243 2 285 . LYS . 50243 2 286 . ASN . 50243 2 287 . GLY . 50243 2 288 . VAL . 50243 2 289 . ASN . 50243 2 290 . ASP . 50243 2 291 . ILE . 50243 2 292 . LYS . 50243 2 293 . ASN . 50243 2 294 . HIS . 50243 2 295 . LYS . 50243 2 296 . TRP . 50243 2 297 . PHE . 50243 2 298 . ALA . 50243 2 299 . THR . 50243 2 300 . THR . 50243 2 301 . ASP . 50243 2 302 . TRP . 50243 2 303 . ILE . 50243 2 304 . ALA . 50243 2 305 . ILE . 50243 2 306 . TYR . 50243 2 307 . GLN . 50243 2 308 . ARG . 50243 2 309 . LYS . 50243 2 310 . VAL . 50243 2 311 . GLU . 50243 2 312 . ALA . 50243 2 313 . PRO . 50243 2 314 . PHE . 50243 2 315 . ILE . 50243 2 316 . PRO . 50243 2 317 . LYS . 50243 2 318 . PHE . 50243 2 319 . LYS . 50243 2 320 . GLY . 50243 2 321 . PRO . 50243 2 322 . GLY . 50243 2 323 . ASP . 50243 2 324 . THR . 50243 2 325 . SER . 50243 2 326 . ASN . 50243 2 327 . PHE . 50243 2 328 . ASP . 50243 2 329 . ASP . 50243 2 330 . TYR . 50243 2 331 . GLU . 50243 2 332 . GLU . 50243 2 333 . GLU . 50243 2 334 . GLU . 50243 2 335 . ILE . 50243 2 336 . ARG . 50243 2 337 . VAL . 50243 2 338 . SER . 50243 2 339 . ILE . 50243 2 340 . ASN . 50243 2 341 . GLU . 50243 2 342 . LYS . 50243 2 343 . CYS . 50243 2 344 . GLY . 50243 2 345 . LYS . 50243 2 346 . GLU . 50243 2 347 . PHE . 50243 2 348 . THR . 50243 2 349 . GLU . 50243 2 350 . PHE . 50243 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50243 2 . ASN 2 2 50243 2 . ALA 3 3 50243 2 . ALA 4 4 50243 2 . ALA 5 5 50243 2 . ALA 6 6 50243 2 . LYS 7 7 50243 2 . LYS 8 8 50243 2 . GLY 9 9 50243 2 . SER 10 10 50243 2 . GLU 11 11 50243 2 . GLN 12 12 50243 2 . GLU 13 13 50243 2 . SER 14 14 50243 2 . VAL 15 15 50243 2 . LYS 16 16 50243 2 . GLU 17 17 50243 2 . PHE 18 18 50243 2 . LEU 19 19 50243 2 . ALA 20 20 50243 2 . LYS 21 21 50243 2 . ALA 22 22 50243 2 . LYS 23 23 50243 2 . GLU 24 24 50243 2 . ASP 25 25 50243 2 . PHE 26 26 50243 2 . LEU 27 27 50243 2 . LYS 28 28 50243 2 . LYS 29 29 50243 2 . TRP 30 30 50243 2 . GLU 31 31 50243 2 . THR 32 32 50243 2 . PRO 33 33 50243 2 . SER 34 34 50243 2 . GLN 35 35 50243 2 . ASN 36 36 50243 2 . THR 37 37 50243 2 . ALA 38 38 50243 2 . GLN 39 39 50243 2 . LEU 40 40 50243 2 . ASP 41 41 50243 2 . GLN 42 42 50243 2 . PHE 43 43 50243 2 . ASP 44 44 50243 2 . ARG 45 45 50243 2 . ILE 46 46 50243 2 . LYS 47 47 50243 2 . THR 48 48 50243 2 . LEU 49 49 50243 2 . GLY 50 50 50243 2 . THR 51 51 50243 2 . GLY 52 52 50243 2 . SER 53 53 50243 2 . PHE 54 54 50243 2 . GLY 55 55 50243 2 . ARG 56 56 50243 2 . VAL 57 57 50243 2 . MET 58 58 50243 2 . LEU 59 59 50243 2 . VAL 60 60 50243 2 . LYS 61 61 50243 2 . HIS 62 62 50243 2 . LYS 63 63 50243 2 . GLU 64 64 50243 2 . SER 65 65 50243 2 . GLY 66 66 50243 2 . ASN 67 67 50243 2 . HIS 68 68 50243 2 . TYR 69 69 50243 2 . ALA 70 70 50243 2 . MET 71 71 50243 2 . LYS 72 72 50243 2 . ILE 73 73 50243 2 . LEU 74 74 50243 2 . ASP 75 75 50243 2 . LYS 76 76 50243 2 . GLN 77 77 50243 2 . LYS 78 78 50243 2 . VAL 79 79 50243 2 . VAL 80 80 50243 2 . LYS 81 81 50243 2 . LEU 82 82 50243 2 . LYS 83 83 50243 2 . GLN 84 84 50243 2 . ILE 85 85 50243 2 . GLU 86 86 50243 2 . HIS 87 87 50243 2 . THR 88 88 50243 2 . LEU 89 89 50243 2 . ASN 90 90 50243 2 . GLU 91 91 50243 2 . LYS 92 92 50243 2 . ARG 93 93 50243 2 . ILE 94 94 50243 2 . LEU 95 95 50243 2 . GLN 96 96 50243 2 . ALA 97 97 50243 2 . VAL 98 98 50243 2 . ASN 99 99 50243 2 . PHE 100 100 50243 2 . PRO 101 101 50243 2 . PHE 102 102 50243 2 . LEU 103 103 50243 2 . VAL 104 104 50243 2 . LYS 105 105 50243 2 . LEU 106 106 50243 2 . GLU 107 107 50243 2 . PHE 108 108 50243 2 . SER 109 109 50243 2 . PHE 110 110 50243 2 . LYS 111 111 50243 2 . ASP 112 112 50243 2 . ASN 113 113 50243 2 . SER 114 114 50243 2 . ASN 115 115 50243 2 . LEU 116 116 50243 2 . TYR 117 117 50243 2 . MET 118 118 50243 2 . VAL 119 119 50243 2 . MET 120 120 50243 2 . GLU 121 121 50243 2 . TYR 122 122 50243 2 . VAL 123 123 50243 2 . ALA 124 124 50243 2 . GLY 125 125 50243 2 . GLY 126 126 50243 2 . GLU 127 127 50243 2 . MET 128 128 50243 2 . PHE 129 129 50243 2 . SER 130 130 50243 2 . HIS 131 131 50243 2 . LEU 132 132 50243 2 . ARG 133 133 50243 2 . ARG 134 134 50243 2 . ILE 135 135 50243 2 . GLY 136 136 50243 2 . ARG 137 137 50243 2 . PHE 138 138 50243 2 . SER 139 139 50243 2 . GLU 140 140 50243 2 . PRO 141 141 50243 2 . HIS 142 142 50243 2 . ALA 143 143 50243 2 . ARG 144 144 50243 2 . PHE 145 145 50243 2 . TYR 146 146 50243 2 . ALA 147 147 50243 2 . ALA 148 148 50243 2 . GLN 149 149 50243 2 . ILE 150 150 50243 2 . VAL 151 151 50243 2 . LEU 152 152 50243 2 . THR 153 153 50243 2 . PHE 154 154 50243 2 . GLU 155 155 50243 2 . TYR 156 156 50243 2 . LEU 157 157 50243 2 . HIS 158 158 50243 2 . SER 159 159 50243 2 . LEU 160 160 50243 2 . ASP 161 161 50243 2 . LEU 162 162 50243 2 . ILE 163 163 50243 2 . TYR 164 164 50243 2 . ARG 165 165 50243 2 . ASP 166 166 50243 2 . LEU 167 167 50243 2 . LYS 168 168 50243 2 . PRO 169 169 50243 2 . GLU 170 170 50243 2 . ASN 171 171 50243 2 . LEU 172 172 50243 2 . LEU 173 173 50243 2 . ILE 174 174 50243 2 . ASP 175 175 50243 2 . GLN 176 176 50243 2 . GLN 177 177 50243 2 . GLY 178 178 50243 2 . TYR 179 179 50243 2 . ILE 180 180 50243 2 . GLN 181 181 50243 2 . VAL 182 182 50243 2 . THR 183 183 50243 2 . ASP 184 184 50243 2 . PHE 185 185 50243 2 . GLY 186 186 50243 2 . PHE 187 187 50243 2 . ALA 188 188 50243 2 . LYS 189 189 50243 2 . ARG 190 190 50243 2 . VAL 191 191 50243 2 . LYS 192 192 50243 2 . GLY 193 193 50243 2 . ARG 194 194 50243 2 . THR 195 195 50243 2 . TRP 196 196 50243 2 . THR 197 197 50243 2 . LEU 198 198 50243 2 . CYS 199 199 50243 2 . GLY 200 200 50243 2 . THR 201 201 50243 2 . PRO 202 202 50243 2 . GLU 203 203 50243 2 . TYR 204 204 50243 2 . LEU 205 205 50243 2 . ALA 206 206 50243 2 . PRO 207 207 50243 2 . GLU 208 208 50243 2 . ILE 209 209 50243 2 . ILE 210 210 50243 2 . LEU 211 211 50243 2 . SER 212 212 50243 2 . LYS 213 213 50243 2 . GLY 214 214 50243 2 . TYR 215 215 50243 2 . ASN 216 216 50243 2 . LYS 217 217 50243 2 . ALA 218 218 50243 2 . VAL 219 219 50243 2 . ASP 220 220 50243 2 . TRP 221 221 50243 2 . TRP 222 222 50243 2 . ALA 223 223 50243 2 . LEU 224 224 50243 2 . GLY 225 225 50243 2 . VAL 226 226 50243 2 . LEU 227 227 50243 2 . ILE 228 228 50243 2 . TYR 229 229 50243 2 . GLU 230 230 50243 2 . MET 231 231 50243 2 . ALA 232 232 50243 2 . ALA 233 233 50243 2 . GLY 234 234 50243 2 . TYR 235 235 50243 2 . PRO 236 236 50243 2 . PRO 237 237 50243 2 . PHE 238 238 50243 2 . PHE 239 239 50243 2 . ALA 240 240 50243 2 . ASP 241 241 50243 2 . GLN 242 242 50243 2 . PRO 243 243 50243 2 . ILE 244 244 50243 2 . GLN 245 245 50243 2 . ILE 246 246 50243 2 . TYR 247 247 50243 2 . GLU 248 248 50243 2 . LYS 249 249 50243 2 . ILE 250 250 50243 2 . VAL 251 251 50243 2 . SER 252 252 50243 2 . GLY 253 253 50243 2 . LYS 254 254 50243 2 . VAL 255 255 50243 2 . ARG 256 256 50243 2 . PHE 257 257 50243 2 . PRO 258 258 50243 2 . SER 259 259 50243 2 . HIS 260 260 50243 2 . PHE 261 261 50243 2 . SER 262 262 50243 2 . SER 263 263 50243 2 . ASP 264 264 50243 2 . LEU 265 265 50243 2 . LYS 266 266 50243 2 . ASP 267 267 50243 2 . LEU 268 268 50243 2 . LEU 269 269 50243 2 . ARG 270 270 50243 2 . ASN 271 271 50243 2 . LEU 272 272 50243 2 . LEU 273 273 50243 2 . GLN 274 274 50243 2 . VAL 275 275 50243 2 . ASP 276 276 50243 2 . LEU 277 277 50243 2 . THR 278 278 50243 2 . LYS 279 279 50243 2 . ARG 280 280 50243 2 . PHE 281 281 50243 2 . GLY 282 282 50243 2 . ASN 283 283 50243 2 . LEU 284 284 50243 2 . LYS 285 285 50243 2 . ASN 286 286 50243 2 . GLY 287 287 50243 2 . VAL 288 288 50243 2 . ASN 289 289 50243 2 . ASP 290 290 50243 2 . ILE 291 291 50243 2 . LYS 292 292 50243 2 . ASN 293 293 50243 2 . HIS 294 294 50243 2 . LYS 295 295 50243 2 . TRP 296 296 50243 2 . PHE 297 297 50243 2 . ALA 298 298 50243 2 . THR 299 299 50243 2 . THR 300 300 50243 2 . ASP 301 301 50243 2 . TRP 302 302 50243 2 . ILE 303 303 50243 2 . ALA 304 304 50243 2 . ILE 305 305 50243 2 . TYR 306 306 50243 2 . GLN 307 307 50243 2 . ARG 308 308 50243 2 . LYS 309 309 50243 2 . VAL 310 310 50243 2 . GLU 311 311 50243 2 . ALA 312 312 50243 2 . PRO 313 313 50243 2 . PHE 314 314 50243 2 . ILE 315 315 50243 2 . PRO 316 316 50243 2 . LYS 317 317 50243 2 . PHE 318 318 50243 2 . LYS 319 319 50243 2 . GLY 320 320 50243 2 . PRO 321 321 50243 2 . GLY 322 322 50243 2 . ASP 323 323 50243 2 . THR 324 324 50243 2 . SER 325 325 50243 2 . ASN 326 326 50243 2 . PHE 327 327 50243 2 . ASP 328 328 50243 2 . ASP 329 329 50243 2 . TYR 330 330 50243 2 . GLU 331 331 50243 2 . GLU 332 332 50243 2 . GLU 333 333 50243 2 . GLU 334 334 50243 2 . ILE 335 335 50243 2 . ARG 336 336 50243 2 . VAL 337 337 50243 2 . SER 338 338 50243 2 . ILE 339 339 50243 2 . ASN 340 340 50243 2 . GLU 341 341 50243 2 . LYS 342 342 50243 2 . CYS 343 343 50243 2 . GLY 344 344 50243 2 . LYS 345 345 50243 2 . GLU 346 346 50243 2 . PHE 347 347 50243 2 . THR 348 348 50243 2 . GLU 349 349 50243 2 . PHE 350 350 50243 2 stop_ save_ save_entity_ANP _Entity.Sf_category entity _Entity.Sf_framecode entity_ANP _Entity.Entry_ID 50243 _Entity.ID 3 _Entity.BMRB_code ANP _Entity.Name entity_ANP _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 ANP _Entity.Nonpolymer_comp_label $chem_comp_ANP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 506.196 _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 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' BMRB 50243 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' BMRB 50243 3 ANP 'Three letter code' 50243 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ANP $chem_comp_ANP 50243 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50243 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 50243 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50243 4 MG 'Three letter code' 50243 4 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 MG $chem_comp_MG 50243 4 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50243 _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 $entity_1 . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . alpha . . . . . . . . . PKIA . 50243 1 2 2 $entity_2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . alpha . . . . . . . . . Prkaca . 50243 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50243 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pT7-7 . . . 50243 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pRSET . . . 50243 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANP _Chem_comp.Entry_ID 50243 _Chem_comp.ID ANP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ANP _Chem_comp.PDB_code ANP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ANP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/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 'C10 H17 N6 O12 P3' _Chem_comp.Formula_weight 506.196 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CDK _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/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 50243 ANP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 50243 ANP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 50243 ANP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 12.01 50243 ANP PVKSNHVPLWYQGJ-KQYNXXCUSA-N InChIKey InChI 1.03 50243 ANP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 50243 ANP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50243 ANP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]adenosine 'SYSTEMATIC NAME' ACDLabs 12.01 50243 ANP ; [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 50243 ANP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 19.856 . 1.322 . 30.600 . -6.378 -1.825 0.655 1 . 50243 ANP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 19.624 . -0.185 . 30.604 . -7.433 -0.828 0.364 2 . 50243 ANP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 21.237 . 1.803 . 30.942 . -6.838 -2.747 1.893 3 . 50243 ANP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 19.335 . 1.937 . 29.376 . -6.140 -2.748 -0.642 4 . 50243 ANP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 17.748 . 1.033 . 32.587 . -4.432 -0.054 -0.222 5 . 50243 ANP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 16.520 . 1.253 . 31.821 . -4.197 -0.888 -1.421 6 . 50243 ANP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 18.183 . -0.335 . 32.911 . -5.562 1.047 -0.546 7 . 50243 ANP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 18.994 . 1.872 . 31.872 . -4.948 -1.030 1.048 8 . 50243 ANP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 18.662 . 2.063 . 35.108 . -2.086 1.727 -0.551 9 . 50243 ANP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 18.607 . 0.981 . 36.114 . -1.948 1.343 -1.974 10 . 50243 ANP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 19.979 . 2.473 . 34.514 . -2.704 3.210 -0.454 11 . 50243 ANP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 17.542 . 1.802 . 33.963 . -3.064 0.688 0.193 12 . 50243 ANP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 18.007 . 3.349 . 35.810 . -0.638 1.701 0.154 13 . 50243 ANP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 17.758 . 4.536 . 35.042 . 0.482 2.437 -0.341 14 . 50243 ANP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 18.280 . 5.752 . 35.777 . 1.693 2.189 0.561 15 . 50243 ANP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 17.664 . 5.878 . 37.083 . 2.107 0.817 0.457 16 . 50243 ANP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 19.774 . 5.675 . 36.026 . 2.877 3.061 0.099 17 . 50243 ANP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 20.547 . 6.109 . 34.897 . 3.286 3.944 1.146 18 . 50243 ANP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 19.959 . 6.561 . 37.230 . 3.998 2.042 -0.218 19 . 50243 ANP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 20.066 . 7.931 . 36.805 . 5.264 2.516 0.244 20 . 50243 ANP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 18.654 . 6.387 . 38.006 . 3.545 0.799 0.590 21 . 50243 ANP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 18.844 . 5.464 . 39.101 . 4.102 -0.425 0.008 22 . 50243 ANP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 18.891 . 4.090 . 39.068 . 3.519 -1.201 -0.950 23 . 50243 ANP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 19.060 . 3.550 . 40.242 . 4.289 -2.210 -1.233 24 . 50243 ANP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 19.108 . 4.636 . 41.110 . 5.412 -2.147 -0.477 25 . 50243 ANP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 19.198 . 4.724 . 42.505 . 6.566 -2.940 -0.354 26 . 50243 ANP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 19.258 . 3.640 . 43.295 . 6.727 -4.080 -1.121 27 . 50243 ANP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 19.225 . 5.971 . 43.054 . 7.499 -2.568 0.517 28 . 50243 ANP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 19.148 . 7.038 . 42.259 . 7.354 -1.482 1.253 29 . 50243 ANP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 18.998 . 7.081 . 40.944 . 6.290 -0.710 1.171 30 . 50243 ANP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 19.001 . 5.813 . 40.424 . 5.308 -0.998 0.324 31 . 50243 ANP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 21.797 . 1.057 . 31.121 . -7.657 -3.236 1.736 32 . 50243 ANP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 18.952 . 1.267 . 28.822 . -5.460 -3.426 -0.524 33 . 50243 ANP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 17.562 . -0.958 . 32.553 . -5.767 1.630 0.198 34 . 50243 ANP HNB1 HNB1 HNB1 HNB1 . H . . N 0 . . . 0 no no . . . . 19.667 . 2.002 . 32.600 . -5.054 -0.494 1.897 35 . 50243 ANP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 20.674 . 1.944 . 34.888 . -2.822 3.528 0.452 36 . 50243 ANP H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 18.268 . 4.453 . 34.071 . 0.711 2.111 -1.355 37 . 50243 ANP H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 16.675 . 4.645 . 34.884 . 0.244 3.501 -0.346 38 . 50243 ANP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 18.040 . 6.608 . 35.130 . 1.439 2.422 1.595 39 . 50243 ANP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 20.128 . 4.647 . 36.191 . 2.609 3.627 -0.793 40 . 50243 ANP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 21.472 . 6.042 . 35.102 . 4.028 4.517 0.910 41 . 50243 ANP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 20.857 . 6.312 . 37.814 . 4.033 1.822 -1.285 42 . 50243 ANP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 20.183 . 8.490 . 37.564 . 5.549 3.343 -0.169 43 . 50243 ANP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 18.325 . 7.347 . 38.431 . 3.835 0.895 1.636 44 . 50243 ANP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 18.797 . 3.515 . 38.159 . 2.560 -1.006 -1.406 45 . 50243 ANP HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 no no . . . . 19.319 . 3.927 . 44.251 . 6.040 -4.341 -1.753 46 . 50243 ANP HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 no no . . . . 18.435 . 3.087 . 43.165 . 7.529 -4.619 -1.027 47 . 50243 ANP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 19.217 . 7.996 . 42.753 . 8.136 -1.216 1.948 48 . 50243 ANP 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 . DOUB PG O1G no N 1 . 50243 ANP 2 . SING PG O2G no N 2 . 50243 ANP 3 . SING PG O3G no N 3 . 50243 ANP 4 . SING PG N3B no N 4 . 50243 ANP 5 . SING O2G HOG2 no N 5 . 50243 ANP 6 . SING O3G HOG3 no N 6 . 50243 ANP 7 . DOUB PB O1B no N 7 . 50243 ANP 8 . SING PB O2B no N 8 . 50243 ANP 9 . SING PB N3B no N 9 . 50243 ANP 10 . SING PB O3A no N 10 . 50243 ANP 11 . SING O2B HOB2 no N 11 . 50243 ANP 12 . SING N3B HNB1 no N 12 . 50243 ANP 13 . DOUB PA O1A no N 13 . 50243 ANP 14 . SING PA O2A no N 14 . 50243 ANP 15 . SING PA O3A no N 15 . 50243 ANP 16 . SING PA O5' no N 16 . 50243 ANP 17 . SING O2A HOA2 no N 17 . 50243 ANP 18 . SING O5' C5' no N 18 . 50243 ANP 19 . SING C5' C4' no N 19 . 50243 ANP 20 . SING C5' H5'1 no N 20 . 50243 ANP 21 . SING C5' H5'2 no N 21 . 50243 ANP 22 . SING C4' O4' no N 22 . 50243 ANP 23 . SING C4' C3' no N 23 . 50243 ANP 24 . SING C4' H4' no N 24 . 50243 ANP 25 . SING O4' C1' no N 25 . 50243 ANP 26 . SING C3' O3' no N 26 . 50243 ANP 27 . SING C3' C2' no N 27 . 50243 ANP 28 . SING C3' H3' no N 28 . 50243 ANP 29 . SING O3' HO3' no N 29 . 50243 ANP 30 . SING C2' O2' no N 30 . 50243 ANP 31 . SING C2' C1' no N 31 . 50243 ANP 32 . SING C2' H2' no N 32 . 50243 ANP 33 . SING O2' HO2' no N 33 . 50243 ANP 34 . SING C1' N9 no N 34 . 50243 ANP 35 . SING C1' H1' no N 35 . 50243 ANP 36 . SING N9 C8 yes N 36 . 50243 ANP 37 . SING N9 C4 yes N 37 . 50243 ANP 38 . DOUB C8 N7 yes N 38 . 50243 ANP 39 . SING C8 H8 no N 39 . 50243 ANP 40 . SING N7 C5 yes N 40 . 50243 ANP 41 . SING C5 C6 yes N 41 . 50243 ANP 42 . DOUB C5 C4 yes N 42 . 50243 ANP 43 . SING C6 N6 no N 43 . 50243 ANP 44 . DOUB C6 N1 yes N 44 . 50243 ANP 45 . SING N6 HN61 no N 45 . 50243 ANP 46 . SING N6 HN62 no N 46 . 50243 ANP 47 . SING N1 C2 yes N 47 . 50243 ANP 48 . DOUB C2 N3 yes N 48 . 50243 ANP 49 . SING C2 H2 no N 49 . 50243 ANP 50 . SING N3 C4 yes N 50 . 50243 ANP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50243 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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/Mg/q+2 InChI InChI 1.03 50243 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50243 MG [Mg++] SMILES CACTVS 3.341 50243 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50243 MG [Mg+2] SMILES ACDLabs 10.04 50243 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50243 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50243 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50243 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50243 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50243 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50243 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for the backbone assignment of PKIa in complex with PKA-C/AMPPNP/Mg2+' _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '93% H2O/7% 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 'cAMP-dependent protein kinase A Inhibitor alpha (PKIA)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.225 0.15 0.3 mM . . . . 50243 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50243 1 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 50243 1 4 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50243 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50243 1 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50243 1 7 'cAMP-dependent protein kinase A catalytic subunit alpha (PKA-C)' [U-2H] . . 2 $entity_2 . . 0.225 0.15 0.3 mM . . . . 50243 1 8 AMPPNP 'natural abundance' . . . . . . 12 . . mM . . . . 50243 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50243 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for T1, T2 and HX-NOE experiments of PKIa in complex with PKA-C/AMPPNP/Mg2+' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'cAMP-dependent protein kinase A Inhibitor alpha (PKIA)' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.225 0.15 0.3 mM . . . . 50243 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50243 2 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 50243 2 4 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50243 2 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50243 2 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50243 2 7 'cAMP-dependent protein kinase A catalytic subunit alpha (PKA-C)' [U-2H] . . 2 $entity_2 . . 0.15-0.3 . . mM . . . . 50243 2 8 AMPPNP 'natural abundance' . . . . . . 12 . . mM . . . . 50243 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50243 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condiction_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' 0.24 . M 50243 1 pH 6.5 . pH 50243 1 pressure 1 . atm 50243 1 temperature 300 . K 50243 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50243 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50243 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50243 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50243 2 . processing 50243 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50243 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50243 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50243 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version NMRFam _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50243 4 . 'chemical shift calculation' 50243 4 . 'data analysis' 50243 4 . 'peak picking' 50243 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50243 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50243 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Spectrometer_2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50243 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name Spectrometer_3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50243 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name Spectrometer_4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50243 _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 TROSY HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50243 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50243 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50243 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50243 1 5 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50243 1 6 'T1/R1 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50243 1 7 'T2/R2 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50243 1 8 '1H-15N heteronoe' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50243 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50243 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.2514 . . . . . 50243 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 50243 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013 . . . . . 50243 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50243 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 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 $chem_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 TROSY HSQC' . . . 50243 1 2 '3D HNCA' . . . 50243 1 3 '3D HNCACB' . . . 50243 1 4 '3D HN(CO)CA' . . . 50243 1 5 '3D 1H-15N NOESY-HSQC' . . . 50243 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50243 1 2 $software_2 . . 50243 1 3 $software_3 . . 50243 1 4 $software_4 . . 50243 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 THR C C 13 174.253 0.00 . . . . . . . 1 THR CO . 50243 1 2 . 1 . 1 1 1 THR CA C 13 61.562 0.06 . . . . . . . 1 THR CA . 50243 1 3 . 1 . 1 1 1 THR CB C 13 69.216 0.00 . . . . . . . 1 THR CB . 50243 1 4 . 1 . 1 2 2 ASP H H 1 8.463 0.01 . . . . . . . 2 ASP HN . 50243 1 5 . 1 . 1 2 2 ASP HA H 1 4.551 0.00 . . . . . . . 2 ASP HA . 50243 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.623 0.00 . . . . . . . 2 ASP HB2 . 50243 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.518 0.01 . . . . . . . 2 ASP HB3 . 50243 1 8 . 1 . 1 2 2 ASP C C 13 176.059 0.00 . . . . . . . 2 ASP CO . 50243 1 9 . 1 . 1 2 2 ASP CA C 13 54.166 0.05 . . . . . . . 2 ASP CA . 50243 1 10 . 1 . 1 2 2 ASP CB C 13 40.433 0.00 . . . . . . . 2 ASP CB . 50243 1 11 . 1 . 1 2 2 ASP N N 15 123.388 0.09 . . . . . . . 2 ASP N . 50243 1 12 . 1 . 1 3 3 VAL H H 1 8.022 0.00 . . . . . . . 3 VAL HN . 50243 1 13 . 1 . 1 3 3 VAL HA H 1 4.054 0.00 . . . . . . . 3 VAL HA . 50243 1 14 . 1 . 1 3 3 VAL HB H 1 2.001 0.00 . . . . . . . 3 VAL HB . 50243 1 15 . 1 . 1 3 3 VAL HG11 H 1 0.876 0.01 . . . . . . . 3 VAL HG1 . 50243 1 16 . 1 . 1 3 3 VAL HG12 H 1 0.876 0.01 . . . . . . . 3 VAL HG1 . 50243 1 17 . 1 . 1 3 3 VAL HG13 H 1 0.876 0.01 . . . . . . . 3 VAL HG1 . 50243 1 18 . 1 . 1 3 3 VAL HG21 H 1 0.857 0.00 . . . . . . . 3 VAL HG2 . 50243 1 19 . 1 . 1 3 3 VAL HG22 H 1 0.857 0.00 . . . . . . . 3 VAL HG2 . 50243 1 20 . 1 . 1 3 3 VAL HG23 H 1 0.857 0.00 . . . . . . . 3 VAL HG2 . 50243 1 21 . 1 . 1 3 3 VAL C C 13 176.080 0.00 . . . . . . . 3 VAL CO . 50243 1 22 . 1 . 1 3 3 VAL CA C 13 61.803 0.03 . . . . . . . 3 VAL CA . 50243 1 23 . 1 . 1 3 3 VAL CB C 13 31.924 0.01 . . . . . . . 3 VAL CB . 50243 1 24 . 1 . 1 3 3 VAL N N 15 120.221 0.13 . . . . . . . 3 VAL N . 50243 1 25 . 1 . 1 4 4 GLU H H 1 8.433 0.01 . . . . . . . 4 GLU HN . 50243 1 26 . 1 . 1 4 4 GLU HA H 1 4.312 0.01 . . . . . . . 4 GLU HA . 50243 1 27 . 1 . 1 4 4 GLU HB2 H 1 2.037 0.00 . . . . . . . 4 GLU HB2 . 50243 1 28 . 1 . 1 4 4 GLU HB3 H 1 1.982 0.00 . . . . . . . 4 GLU HB3 . 50243 1 29 . 1 . 1 4 4 GLU HG2 H 1 2.287 0.00 . . . . . . . 4 GLU HG2 . 50243 1 30 . 1 . 1 4 4 GLU HG3 H 1 2.244 0.00 . . . . . . . 4 GLU HG3 . 50243 1 31 . 1 . 1 4 4 GLU C C 13 176.688 0.00 . . . . . . . 4 GLU CO . 50243 1 32 . 1 . 1 4 4 GLU CA C 13 56.204 0.07 . . . . . . . 4 GLU CA . 50243 1 33 . 1 . 1 4 4 GLU CB C 13 29.416 0.04 . . . . . . . 4 GLU CB . 50243 1 34 . 1 . 1 4 4 GLU N N 15 124.952 0.08 . . . . . . . 4 GLU N . 50243 1 35 . 1 . 1 5 5 THR H H 1 8.136 0.01 . . . . . . . 5 THR HN . 50243 1 36 . 1 . 1 5 5 THR C C 13 175.084 0.00 . . . . . . . 5 THR CO . 50243 1 37 . 1 . 1 5 5 THR CA C 13 61.895 0.18 . . . . . . . 5 THR CA . 50243 1 38 . 1 . 1 5 5 THR CB C 13 69.498 0.33 . . . . . . . 5 THR CB . 50243 1 39 . 1 . 1 5 5 THR N N 15 116.033 0.05 . . . . . . . 5 THR N . 50243 1 40 . 1 . 1 6 6 THR H H 1 8.128 0.01 . . . . . . . 6 THR HN . 50243 1 41 . 1 . 1 6 6 THR C C 13 174.860 0.00 . . . . . . . 6 THR CO . 50243 1 42 . 1 . 1 6 6 THR CA C 13 61.608 0.03 . . . . . . . 6 THR CA . 50243 1 43 . 1 . 1 6 6 THR CB C 13 69.226 0.00 . . . . . . . 6 THR CB . 50243 1 44 . 1 . 1 6 6 THR N N 15 116.834 0.02 . . . . . . . 6 THR N . 50243 1 45 . 1 . 1 7 7 TYR H H 1 8.194 0.01 . . . . . . . 7 TYR HN . 50243 1 46 . 1 . 1 7 7 TYR C C 13 175.802 0.00 . . . . . . . 7 TYR CO . 50243 1 47 . 1 . 1 7 7 TYR CA C 13 58.232 0.02 . . . . . . . 7 TYR CA . 50243 1 48 . 1 . 1 7 7 TYR N N 15 122.906 0.19 . . . . . . . 7 TYR N . 50243 1 49 . 1 . 1 8 8 ALA H H 1 8.064 0.01 . . . . . . . 8 ALA HN . 50243 1 50 . 1 . 1 8 8 ALA C C 13 178.727 0.00 . . . . . . . 8 ALA CO . 50243 1 51 . 1 . 1 8 8 ALA CA C 13 52.857 0.36 . . . . . . . 8 ALA CA . 50243 1 52 . 1 . 1 8 8 ALA CB C 13 18.149 0.05 . . . . . . . 8 ALA CB . 50243 1 53 . 1 . 1 8 8 ALA N N 15 124.101 0.23 . . . . . . . 8 ALA N . 50243 1 54 . 1 . 1 9 9 ASP H H 1 7.846 0.01 . . . . . . . 9 ASP HN . 50243 1 55 . 1 . 1 9 9 ASP C C 13 177.614 0.00 . . . . . . . 9 ASP CO . 50243 1 56 . 1 . 1 9 9 ASP CA C 13 55.540 0.09 . . . . . . . 9 ASP CA . 50243 1 57 . 1 . 1 9 9 ASP CB C 13 40.421 0.01 . . . . . . . 9 ASP CB . 50243 1 58 . 1 . 1 9 9 ASP N N 15 120.047 0.01 . . . . . . . 9 ASP N . 50243 1 59 . 1 . 1 10 10 PHE H H 1 7.900 0.01 . . . . . . . 10 PHE HN . 50243 1 60 . 1 . 1 10 10 PHE C C 13 176.297 0.00 . . . . . . . 10 PHE CO . 50243 1 61 . 1 . 1 10 10 PHE CA C 13 61.067 0.01 . . . . . . . 10 PHE CA . 50243 1 62 . 1 . 1 10 10 PHE CB C 13 38.645 0.03 . . . . . . . 10 PHE CB . 50243 1 63 . 1 . 1 10 10 PHE N N 15 120.796 0.20 . . . . . . . 10 PHE N . 50243 1 64 . 1 . 1 11 11 ILE H H 1 7.858 0.01 . . . . . . . 11 ILE HN . 50243 1 65 . 1 . 1 11 11 ILE CA C 13 61.868 0.65 . . . . . . . 11 ILE CA . 50243 1 66 . 1 . 1 11 11 ILE CB C 13 38.205 0.00 . . . . . . . 11 ILE CB . 50243 1 67 . 1 . 1 11 11 ILE N N 15 120.763 0.02 . . . . . . . 11 ILE N . 50243 1 68 . 1 . 1 12 12 ALA H H 1 7.308 0.01 . . . . . . . 12 ALA HN . 50243 1 69 . 1 . 1 12 12 ALA C C 13 177.926 0.00 . . . . . . . 12 ALA CO . 50243 1 70 . 1 . 1 12 12 ALA CA C 13 52.597 0.07 . . . . . . . 12 ALA CA . 50243 1 71 . 1 . 1 12 12 ALA N N 15 121.250 0.02 . . . . . . . 12 ALA N . 50243 1 72 . 1 . 1 13 13 SER H H 1 8.521 0.20 . . . . . . . 13 SER HN . 50243 1 73 . 1 . 1 13 13 SER C C 13 174.094 0.00 . . . . . . . 13 SER CO . 50243 1 74 . 1 . 1 13 13 SER CA C 13 60.692 0.95 . . . . . . . 13 SER CA . 50243 1 75 . 1 . 1 13 13 SER N N 15 116.905 0.85 . . . . . . . 13 SER N . 50243 1 76 . 1 . 1 14 14 GLY H H 1 7.921 0.01 . . . . . . . 14 GLY HN . 50243 1 77 . 1 . 1 14 14 GLY C C 13 174.254 0.00 . . . . . . . 14 GLY CO . 50243 1 78 . 1 . 1 14 14 GLY CA C 13 45.308 0.34 . . . . . . . 14 GLY CA . 50243 1 79 . 1 . 1 14 14 GLY N N 15 117.437 0.01 . . . . . . . 14 GLY N . 50243 1 80 . 1 . 1 15 15 ARG H H 1 7.850 0.03 . . . . . . . 15 ARG HN . 50243 1 81 . 1 . 1 15 15 ARG C C 13 177.191 0.00 . . . . . . . 15 ARG CO . 50243 1 82 . 1 . 1 15 15 ARG CA C 13 54.752 0.11 . . . . . . . 15 ARG CA . 50243 1 83 . 1 . 1 15 15 ARG N N 15 121.347 0.23 . . . . . . . 15 ARG N . 50243 1 84 . 1 . 1 16 16 THR H H 1 7.527 0.01 . . . . . . . 16 THR HN . 50243 1 85 . 1 . 1 16 16 THR C C 13 176.265 0.00 . . . . . . . 16 THR CO . 50243 1 86 . 1 . 1 16 16 THR CA C 13 62.445 0.02 . . . . . . . 16 THR CA . 50243 1 87 . 1 . 1 16 16 THR CB C 13 69.055 0.00 . . . . . . . 16 THR CB . 50243 1 88 . 1 . 1 16 16 THR N N 15 109.580 0.03 . . . . . . . 16 THR N . 50243 1 89 . 1 . 1 17 17 GLY H H 1 8.253 0.01 . . . . . . . 17 GLY HN . 50243 1 90 . 1 . 1 17 17 GLY C C 13 174.281 0.00 . . . . . . . 17 GLY CO . 50243 1 91 . 1 . 1 17 17 GLY CA C 13 43.153 0.15 . . . . . . . 17 GLY CA . 50243 1 92 . 1 . 1 17 17 GLY N N 15 112.774 0.03 . . . . . . . 17 GLY N . 50243 1 93 . 1 . 1 18 18 ARG H H 1 8.309 0.01 . . . . . . . 18 ARG HN . 50243 1 94 . 1 . 1 18 18 ARG CA C 13 57.567 0.05 . . . . . . . 18 ARG CA . 50243 1 95 . 1 . 1 18 18 ARG CB C 13 29.426 0.00 . . . . . . . 18 ARG CB . 50243 1 96 . 1 . 1 18 18 ARG N N 15 120.735 0.05 . . . . . . . 18 ARG N . 50243 1 97 . 1 . 1 19 19 ARG H H 1 10.558 0.00 . . . . . . . 19 ARG HN . 50243 1 98 . 1 . 1 19 19 ARG CA C 13 53.994 0.07 . . . . . . . 19 ARG CA . 50243 1 99 . 1 . 1 19 19 ARG N N 15 125.998 0.02 . . . . . . . 19 ARG N . 50243 1 100 . 1 . 1 20 20 ASN H H 1 8.680 0.01 . . . . . . . 20 ASN HN . 50243 1 101 . 1 . 1 20 20 ASN CA C 13 51.495 0.01 . . . . . . . 20 ASN CA . 50243 1 102 . 1 . 1 20 20 ASN N N 15 127.286 0.05 . . . . . . . 20 ASN N . 50243 1 103 . 1 . 1 21 21 ALA H H 1 9.831 0.01 . . . . . . . 21 ALA HN . 50243 1 104 . 1 . 1 21 21 ALA CA C 13 52.336 0.03 . . . . . . . 21 ALA CA . 50243 1 105 . 1 . 1 21 21 ALA N N 15 125.196 0.02 . . . . . . . 21 ALA N . 50243 1 106 . 1 . 1 22 22 ILE H H 1 9.530 0.01 . . . . . . . 22 ILE HN . 50243 1 107 . 1 . 1 22 22 ILE C C 13 175.834 0.00 . . . . . . . 22 ILE CO . 50243 1 108 . 1 . 1 22 22 ILE CA C 13 60.639 0.66 . . . . . . . 22 ILE CA . 50243 1 109 . 1 . 1 22 22 ILE CB C 13 37.859 0.00 . . . . . . . 22 ILE CB . 50243 1 110 . 1 . 1 22 22 ILE N N 15 116.907 0.09 . . . . . . . 22 ILE N . 50243 1 111 . 1 . 1 23 23 HIS H H 1 8.174 0.01 . . . . . . . 23 HIS HN . 50243 1 112 . 1 . 1 23 23 HIS C C 13 174.318 0.00 . . . . . . . 23 HIS CO . 50243 1 113 . 1 . 1 23 23 HIS CA C 13 56.166 0.03 . . . . . . . 23 HIS CA . 50243 1 114 . 1 . 1 23 23 HIS CB C 13 29.541 0.02 . . . . . . . 23 HIS CB . 50243 1 115 . 1 . 1 23 23 HIS N N 15 121.705 0.14 . . . . . . . 23 HIS N . 50243 1 116 . 1 . 1 24 24 ASP H H 1 8.453 0.02 . . . . . . . 24 ASP HN . 50243 1 117 . 1 . 1 24 24 ASP C C 13 176.074 0.00 . . . . . . . 24 ASP CO . 50243 1 118 . 1 . 1 24 24 ASP CA C 13 54.130 0.05 . . . . . . . 24 ASP CA . 50243 1 119 . 1 . 1 24 24 ASP CB C 13 40.406 0.02 . . . . . . . 24 ASP CB . 50243 1 120 . 1 . 1 24 24 ASP N N 15 122.943 0.01 . . . . . . . 24 ASP N . 50243 1 121 . 1 . 1 25 25 ILE H H 1 8.024 0.01 . . . . . . . 25 ILE HN . 50243 1 122 . 1 . 1 25 25 ILE C C 13 176.561 0.00 . . . . . . . 25 ILE CO . 50243 1 123 . 1 . 1 25 25 ILE CA C 13 61.465 0.38 . . . . . . . 25 ILE CA . 50243 1 124 . 1 . 1 25 25 ILE CB C 13 37.824 0.00 . . . . . . . 25 ILE CB . 50243 1 125 . 1 . 1 25 25 ILE N N 15 120.753 0.19 . . . . . . . 25 ILE N . 50243 1 126 . 1 . 1 26 26 LEU H H 1 8.201 0.03 . . . . . . . 26 LEU HN . 50243 1 127 . 1 . 1 26 26 LEU CA C 13 55.112 0.18 . . . . . . . 26 LEU CA . 50243 1 128 . 1 . 1 26 26 LEU N N 15 125.354 0.62 . . . . . . . 26 LEU N . 50243 1 129 . 1 . 1 27 27 VAL H H 1 7.720 0.01 . . . . . . . 27 VAL HN . 50243 1 130 . 1 . 1 27 27 VAL CA C 13 61.897 0.01 . . . . . . . 27 VAL CA . 50243 1 131 . 1 . 1 27 27 VAL N N 15 119.127 0.03 . . . . . . . 27 VAL N . 50243 1 132 . 1 . 1 28 28 SER H H 1 8.174 0.01 . . . . . . . 28 SER HN . 50243 1 133 . 1 . 1 28 28 SER C C 13 174.733 0.00 . . . . . . . 28 SER CO . 50243 1 134 . 1 . 1 28 28 SER CA C 13 57.900 0.14 . . . . . . . 28 SER CA . 50243 1 135 . 1 . 1 28 28 SER CB C 13 63.087 0.00 . . . . . . . 28 SER CB . 50243 1 136 . 1 . 1 28 28 SER N N 15 118.420 0.07 . . . . . . . 28 SER N . 50243 1 137 . 1 . 1 29 29 SER H H 1 8.276 0.01 . . . . . . . 29 SER HN . 50243 1 138 . 1 . 1 29 29 SER C C 13 174.493 0.00 . . . . . . . 29 SER CO . 50243 1 139 . 1 . 1 29 29 SER CA C 13 58.053 0.07 . . . . . . . 29 SER CA . 50243 1 140 . 1 . 1 29 29 SER CB C 13 63.468 0.00 . . . . . . . 29 SER CB . 50243 1 141 . 1 . 1 29 29 SER N N 15 117.992 0.09 . . . . . . . 29 SER N . 50243 1 142 . 1 . 1 30 30 ALA H H 1 8.270 0.01 . . . . . . . 30 ALA HN . 50243 1 143 . 1 . 1 30 30 ALA HB1 H 1 1.345 0.01 . . . . . . . 30 ALA HB . 50243 1 144 . 1 . 1 30 30 ALA HB2 H 1 1.345 0.01 . . . . . . . 30 ALA HB . 50243 1 145 . 1 . 1 30 30 ALA HB3 H 1 1.345 0.01 . . . . . . . 30 ALA HB . 50243 1 146 . 1 . 1 30 30 ALA C C 13 177.941 0.00 . . . . . . . 30 ALA CO . 50243 1 147 . 1 . 1 30 30 ALA CA C 13 52.506 0.07 . . . . . . . 30 ALA CA . 50243 1 148 . 1 . 1 30 30 ALA CB C 13 18.197 0.00 . . . . . . . 30 ALA CB . 50243 1 149 . 1 . 1 30 30 ALA N N 15 125.976 0.03 . . . . . . . 30 ALA N . 50243 1 150 . 1 . 1 31 31 SER H H 1 8.115 0.01 . . . . . . . 31 SER HN . 50243 1 151 . 1 . 1 31 31 SER HA H 1 4.391 0.00 . . . . . . . 31 SER HA . 50243 1 152 . 1 . 1 31 31 SER HB2 H 1 3.929 0.00 . . . . . . . 31 SER HB2 . 50243 1 153 . 1 . 1 31 31 SER HB3 H 1 3.813 0.00 . . . . . . . 31 SER HB3 . 50243 1 154 . 1 . 1 31 31 SER C C 13 175.126 0.00 . . . . . . . 31 SER CO . 50243 1 155 . 1 . 1 31 31 SER CA C 13 58.201 0.08 . . . . . . . 31 SER CA . 50243 1 156 . 1 . 1 31 31 SER CB C 13 63.282 0.03 . . . . . . . 31 SER CB . 50243 1 157 . 1 . 1 31 31 SER N N 15 114.131 0.23 . . . . . . . 31 SER N . 50243 1 158 . 1 . 1 32 32 GLY H H 1 8.255 0.01 . . . . . . . 32 GLY HN . 50243 1 159 . 1 . 1 32 32 GLY HA2 H 1 3.900 0.00 . . . . . . . 32 GLY HA2 . 50243 1 160 . 1 . 1 32 32 GLY HA3 H 1 3.841 0.00 . . . . . . . 32 GLY HA3 . 50243 1 161 . 1 . 1 32 32 GLY C C 13 173.902 0.00 . . . . . . . 32 GLY CO . 50243 1 162 . 1 . 1 32 32 GLY CA C 13 44.973 0.03 . . . . . . . 32 GLY CA . 50243 1 163 . 1 . 1 32 32 GLY N N 15 110.749 0.19 . . . . . . . 32 GLY N . 50243 1 164 . 1 . 1 33 33 ASN H H 1 8.233 0.01 . . . . . . . 33 ASN HN . 50243 1 165 . 1 . 1 33 33 ASN C C 13 175.499 0.00 . . . . . . . 33 ASN CO . 50243 1 166 . 1 . 1 33 33 ASN CA C 13 52.754 0.01 . . . . . . . 33 ASN CA . 50243 1 167 . 1 . 1 33 33 ASN CB C 13 38.523 0.02 . . . . . . . 33 ASN CB . 50243 1 168 . 1 . 1 33 33 ASN N N 15 119.144 0.16 . . . . . . . 33 ASN N . 50243 1 169 . 1 . 1 34 34 SER H H 1 8.334 0.01 . . . . . . . 34 SER HN . 50243 1 170 . 1 . 1 34 34 SER HA H 1 4.293 0.00 . . . . . . . 34 SER HA . 50243 1 171 . 1 . 1 34 34 SER HB2 H 1 3.849 0.00 . . . . . . . 34 SER HB2 . 50243 1 172 . 1 . 1 34 34 SER HB3 H 1 3.810 0.00 . . . . . . . 34 SER HB3 . 50243 1 173 . 1 . 1 34 34 SER C C 13 174.748 0.00 . . . . . . . 34 SER CO . 50243 1 174 . 1 . 1 34 34 SER CA C 13 58.526 0.08 . . . . . . . 34 SER CA . 50243 1 175 . 1 . 1 34 34 SER CB C 13 63.090 0.07 . . . . . . . 34 SER CB . 50243 1 176 . 1 . 1 34 34 SER N N 15 117.023 0.20 . . . . . . . 34 SER N . 50243 1 177 . 1 . 1 35 35 ASN H H 1 8.394 0.03 . . . . . . . 35 ASN HN . 50243 1 178 . 1 . 1 35 35 ASN HA H 1 4.063 0.00 . . . . . . . 35 ASN HA . 50243 1 179 . 1 . 1 35 35 ASN HB2 H 1 2.752 0.00 . . . . . . . 35 ASN HB2 . 50243 1 180 . 1 . 1 35 35 ASN HB3 H 1 2.644 0.00 . . . . . . . 35 ASN HB3 . 50243 1 181 . 1 . 1 35 35 ASN C C 13 175.339 0.00 . . . . . . . 35 ASN CO . 50243 1 182 . 1 . 1 35 35 ASN CA C 13 53.361 0.13 . . . . . . . 35 ASN CA . 50243 1 183 . 1 . 1 35 35 ASN CB C 13 38.299 0.02 . . . . . . . 35 ASN CB . 50243 1 184 . 1 . 1 35 35 ASN N N 15 121.438 0.21 . . . . . . . 35 ASN N . 50243 1 185 . 1 . 1 36 36 GLU H H 1 8.182 0.05 . . . . . . . 36 GLU HN . 50243 1 186 . 1 . 1 36 36 GLU HA H 1 4.204 0.00 . . . . . . . 36 GLU HA . 50243 1 187 . 1 . 1 36 36 GLU HB2 H 1 1.823 0.00 . . . . . . . 36 GLU HB2 . 50243 1 188 . 1 . 1 36 36 GLU HB3 H 1 1.788 0.01 . . . . . . . 36 GLU HB3 . 50243 1 189 . 1 . 1 36 36 GLU HG2 H 1 2.499 0.00 . . . . . . . 36 GLU HG2 . 50243 1 190 . 1 . 1 36 36 GLU HG3 H 1 2.468 0.00 . . . . . . . 36 GLU HG3 . 50243 1 191 . 1 . 1 36 36 GLU C C 13 177.255 0.00 . . . . . . . 36 GLU CO . 50243 1 192 . 1 . 1 36 36 GLU CA C 13 57.384 0.10 . . . . . . . 36 GLU CA . 50243 1 193 . 1 . 1 36 36 GLU CB C 13 30.321 1.63 . . . . . . . 36 GLU CB . 50243 1 194 . 1 . 1 36 36 GLU N N 15 120.871 0.04 . . . . . . . 36 GLU N . 50243 1 195 . 1 . 1 37 37 LEU H H 1 8.046 0.02 . . . . . . . 37 LEU HN . 50243 1 196 . 1 . 1 37 37 LEU HA H 1 4.286 0.00 . . . . . . . 37 LEU HA . 50243 1 197 . 1 . 1 37 37 LEU HB2 H 1 1.786 0.01 . . . . . . . 37 LEU HB2 . 50243 1 198 . 1 . 1 37 37 LEU HB3 H 1 1.687 0.02 . . . . . . . 37 LEU HB3 . 50243 1 199 . 1 . 1 37 37 LEU HG H 1 1.668 0.00 . . . . . . . 37 LEU HG . 50243 1 200 . 1 . 1 37 37 LEU HD11 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 201 . 1 . 1 37 37 LEU HD12 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 202 . 1 . 1 37 37 LEU HD13 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 203 . 1 . 1 37 37 LEU HD21 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 204 . 1 . 1 37 37 LEU HD22 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 205 . 1 . 1 37 37 LEU HD23 H 1 0.791 0.00 . . . . . . . 37 LEU HD . 50243 1 206 . 1 . 1 37 37 LEU C C 13 177.861 0.00 . . . . . . . 37 LEU CO . 50243 1 207 . 1 . 1 37 37 LEU CA C 13 55.590 0.24 . . . . . . . 37 LEU CA . 50243 1 208 . 1 . 1 37 37 LEU CB C 13 41.377 0.05 . . . . . . . 37 LEU CB . 50243 1 209 . 1 . 1 37 37 LEU N N 15 121.968 0.15 . . . . . . . 37 LEU N . 50243 1 210 . 1 . 1 38 38 ALA H H 1 7.794 0.01 . . . . . . . 38 ALA HN . 50243 1 211 . 1 . 1 38 38 ALA HA H 1 4.146 0.00 . . . . . . . 38 ALA HA . 50243 1 212 . 1 . 1 38 38 ALA HB1 H 1 1.351 0.01 . . . . . . . 38 ALA HB . 50243 1 213 . 1 . 1 38 38 ALA HB2 H 1 1.351 0.01 . . . . . . . 38 ALA HB . 50243 1 214 . 1 . 1 38 38 ALA HB3 H 1 1.351 0.01 . . . . . . . 38 ALA HB . 50243 1 215 . 1 . 1 38 38 ALA C C 13 179.600 0.00 . . . . . . . 38 ALA CO . 50243 1 216 . 1 . 1 38 38 ALA CA C 13 53.400 0.42 . . . . . . . 38 ALA CA . 50243 1 217 . 1 . 1 38 38 ALA CB C 13 17.615 0.41 . . . . . . . 38 ALA CB . 50243 1 218 . 1 . 1 38 38 ALA N N 15 122.020 0.13 . . . . . . . 38 ALA N . 50243 1 219 . 1 . 1 39 39 LEU H H 1 7.804 0.03 . . . . . . . 39 LEU HN . 50243 1 220 . 1 . 1 39 39 LEU HA H 1 4.075 0.00 . . . . . . . 39 LEU HA . 50243 1 221 . 1 . 1 39 39 LEU C C 13 176.441 0.00 . . . . . . . 39 LEU CO . 50243 1 222 . 1 . 1 39 39 LEU CA C 13 56.130 0.21 . . . . . . . 39 LEU CA . 50243 1 223 . 1 . 1 39 39 LEU CB C 13 41.134 0.00 . . . . . . . 39 LEU CB . 50243 1 224 . 1 . 1 39 39 LEU N N 15 119.170 0.07 . . . . . . . 39 LEU N . 50243 1 225 . 1 . 1 40 40 LYS H H 1 7.919 0.09 . . . . . . . 40 LYS HN . 50243 1 226 . 1 . 1 40 40 LYS C C 13 177.351 0.00 . . . . . . . 40 LYS CO . 50243 1 227 . 1 . 1 40 40 LYS CA C 13 56.592 0.03 . . . . . . . 40 LYS CA . 50243 1 228 . 1 . 1 40 40 LYS CB C 13 32.012 0.00 . . . . . . . 40 LYS CB . 50243 1 229 . 1 . 1 40 40 LYS N N 15 122.779 1.90 . . . . . . . 40 LYS N . 50243 1 230 . 1 . 1 41 41 LEU H H 1 8.079 0.03 . . . . . . . 41 LEU HN . 50243 1 231 . 1 . 1 41 41 LEU C C 13 177.734 0.00 . . . . . . . 41 LEU CO . 50243 1 232 . 1 . 1 41 41 LEU CA C 13 55.914 0.12 . . . . . . . 41 LEU CA . 50243 1 233 . 1 . 1 41 41 LEU CB C 13 41.020 0.19 . . . . . . . 41 LEU CB . 50243 1 234 . 1 . 1 41 41 LEU N N 15 122.563 0.41 . . . . . . . 41 LEU N . 50243 1 235 . 1 . 1 42 42 ALA H H 1 7.941 0.07 . . . . . . . 42 ALA HN . 50243 1 236 . 1 . 1 42 42 ALA HA H 1 4.182 0.00 . . . . . . . 42 ALA HA . 50243 1 237 . 1 . 1 42 42 ALA HB1 H 1 1.289 0.00 . . . . . . . 42 ALA HB . 50243 1 238 . 1 . 1 42 42 ALA HB2 H 1 1.289 0.00 . . . . . . . 42 ALA HB . 50243 1 239 . 1 . 1 42 42 ALA HB3 H 1 1.289 0.00 . . . . . . . 42 ALA HB . 50243 1 240 . 1 . 1 42 42 ALA C C 13 178.596 0.00 . . . . . . . 42 ALA CO . 50243 1 241 . 1 . 1 42 42 ALA CA C 13 52.911 0.10 . . . . . . . 42 ALA CA . 50243 1 242 . 1 . 1 42 42 ALA CB C 13 17.807 0.17 . . . . . . . 42 ALA CB . 50243 1 243 . 1 . 1 42 42 ALA N N 15 123.217 0.31 . . . . . . . 42 ALA N . 50243 1 244 . 1 . 1 43 43 GLY H H 1 7.905 0.01 . . . . . . . 43 GLY HN . 50243 1 245 . 1 . 1 43 43 GLY HA2 H 1 3.819 0.01 . . . . . . . 43 GLY HA . 50243 1 246 . 1 . 1 43 43 GLY HA3 H 1 3.819 0.01 . . . . . . . 43 GLY HA . 50243 1 247 . 1 . 1 43 43 GLY C C 13 174.434 0.00 . . . . . . . 43 GLY CO . 50243 1 248 . 1 . 1 43 43 GLY CA C 13 45.078 0.05 . . . . . . . 43 GLY CA . 50243 1 249 . 1 . 1 43 43 GLY N N 15 106.379 0.18 . . . . . . . 43 GLY N . 50243 1 250 . 1 . 1 44 44 LEU H H 1 7.676 0.01 . . . . . . . 44 LEU HN . 50243 1 251 . 1 . 1 44 44 LEU HA H 1 4.227 0.00 . . . . . . . 44 LEU HA . 50243 1 252 . 1 . 1 44 44 LEU HB2 H 1 1.599 0.00 . . . . . . . 44 LEU HB2 . 50243 1 253 . 1 . 1 44 44 LEU HB3 H 1 1.574 0.00 . . . . . . . 44 LEU HB3 . 50243 1 254 . 1 . 1 44 44 LEU HG H 1 1.456 0.00 . . . . . . . 44 LEU HG . 50243 1 255 . 1 . 1 44 44 LEU HD11 H 1 0.774 0.01 . . . . . . . 44 LEU HD1 . 50243 1 256 . 1 . 1 44 44 LEU HD12 H 1 0.774 0.01 . . . . . . . 44 LEU HD1 . 50243 1 257 . 1 . 1 44 44 LEU HD13 H 1 0.774 0.01 . . . . . . . 44 LEU HD1 . 50243 1 258 . 1 . 1 44 44 LEU HD21 H 1 0.744 0.01 . . . . . . . 44 LEU HD2 . 50243 1 259 . 1 . 1 44 44 LEU HD22 H 1 0.744 0.01 . . . . . . . 44 LEU HD2 . 50243 1 260 . 1 . 1 44 44 LEU HD23 H 1 0.744 0.01 . . . . . . . 44 LEU HD2 . 50243 1 261 . 1 . 1 44 44 LEU C C 13 177.112 0.00 . . . . . . . 44 LEU CO . 50243 1 262 . 1 . 1 44 44 LEU CA C 13 54.712 0.06 . . . . . . . 44 LEU CA . 50243 1 263 . 1 . 1 44 44 LEU CB C 13 41.578 0.04 . . . . . . . 44 LEU CB . 50243 1 264 . 1 . 1 44 44 LEU N N 15 120.900 0.18 . . . . . . . 44 LEU N . 50243 1 265 . 1 . 1 45 45 ASP H H 1 8.318 0.02 . . . . . . . 45 ASP HN . 50243 1 266 . 1 . 1 45 45 ASP HA H 1 4.131 0.02 . . . . . . . 45 ASP HA . 50243 1 267 . 1 . 1 45 45 ASP HB2 H 1 2.633 0.00 . . . . . . . 45 ASP HB2 . 50243 1 268 . 1 . 1 45 45 ASP HB3 H 1 2.535 0.00 . . . . . . . 45 ASP HB3 . 50243 1 269 . 1 . 1 45 45 ASP C C 13 176.265 0.00 . . . . . . . 45 ASP CO . 50243 1 270 . 1 . 1 45 45 ASP CA C 13 53.779 0.08 . . . . . . . 45 ASP CA . 50243 1 271 . 1 . 1 45 45 ASP CB C 13 40.456 0.07 . . . . . . . 45 ASP CB . 50243 1 272 . 1 . 1 45 45 ASP N N 15 121.558 0.15 . . . . . . . 45 ASP N . 50243 1 273 . 1 . 1 46 46 ILE H H 1 7.852 0.01 . . . . . . . 46 ILE HN . 50243 1 274 . 1 . 1 46 46 ILE C C 13 176.025 0.00 . . . . . . . 46 ILE CO . 50243 1 275 . 1 . 1 46 46 ILE CA C 13 61.043 0.02 . . . . . . . 46 ILE CA . 50243 1 276 . 1 . 1 46 46 ILE CB C 13 37.859 0.08 . . . . . . . 46 ILE CB . 50243 1 277 . 1 . 1 46 46 ILE N N 15 120.455 0.10 . . . . . . . 46 ILE N . 50243 1 278 . 1 . 1 47 47 ASN H H 1 8.392 0.02 . . . . . . . 47 ASN HN . 50243 1 279 . 1 . 1 47 47 ASN C C 13 174.992 0.00 . . . . . . . 47 ASN CO . 50243 1 280 . 1 . 1 47 47 ASN CA C 13 53.017 0.02 . . . . . . . 47 ASN CA . 50243 1 281 . 1 . 1 47 47 ASN CB C 13 38.264 0.00 . . . . . . . 47 ASN CB . 50243 1 282 . 1 . 1 47 47 ASN N N 15 121.831 0.03 . . . . . . . 47 ASN N . 50243 1 283 . 1 . 1 48 48 LYS H H 1 8.105 0.01 . . . . . . . 48 LYS HN . 50243 1 284 . 1 . 1 48 48 LYS HA H 1 4.207 0.00 . . . . . . . 48 LYS HA . 50243 1 285 . 1 . 1 48 48 LYS HB2 H 1 1.918 0.00 . . . . . . . 48 LYS HB2 . 50243 1 286 . 1 . 1 48 48 LYS HB3 H 1 1.789 0.00 . . . . . . . 48 LYS HB3 . 50243 1 287 . 1 . 1 48 48 LYS HD2 H 1 1.707 0.00 . . . . . . . 48 LYS HD2 . 50243 1 288 . 1 . 1 48 48 LYS HD3 H 1 1.570 0.00 . . . . . . . 48 LYS HD3 . 50243 1 289 . 1 . 1 48 48 LYS HE2 H 1 2.889 0.00 . . . . . . . 48 LYS HE2 . 50243 1 290 . 1 . 1 48 48 LYS HE3 H 1 2.872 0.00 . . . . . . . 48 LYS HE3 . 50243 1 291 . 1 . 1 48 48 LYS C C 13 176.675 0.00 . . . . . . . 48 LYS CO . 50243 1 292 . 1 . 1 48 48 LYS CA C 13 55.925 0.03 . . . . . . . 48 LYS CA . 50243 1 293 . 1 . 1 48 48 LYS CB C 13 32.050 0.04 . . . . . . . 48 LYS CB . 50243 1 294 . 1 . 1 48 48 LYS N N 15 122.088 0.15 . . . . . . . 48 LYS N . 50243 1 295 . 1 . 1 49 49 THR H H 1 8.172 0.04 . . . . . . . 49 THR HN . 50243 1 296 . 1 . 1 49 49 THR HA H 1 4.461 0.00 . . . . . . . 49 THR HA . 50243 1 297 . 1 . 1 49 49 THR HB H 1 3.858 0.02 . . . . . . . 49 THR HB . 50243 1 298 . 1 . 1 49 49 THR HG21 H 1 1.115 0.00 . . . . . . . 49 THR HG2 . 50243 1 299 . 1 . 1 49 49 THR HG22 H 1 1.115 0.00 . . . . . . . 49 THR HG2 . 50243 1 300 . 1 . 1 49 49 THR HG23 H 1 1.115 0.00 . . . . . . . 49 THR HG2 . 50243 1 301 . 1 . 1 49 49 THR C C 13 174.616 0.00 . . . . . . . 49 THR CO . 50243 1 302 . 1 . 1 49 49 THR CA C 13 61.554 0.02 . . . . . . . 49 THR CA . 50243 1 303 . 1 . 1 49 49 THR CB C 13 69.374 0.00 . . . . . . . 49 THR CB . 50243 1 304 . 1 . 1 49 49 THR N N 15 116.053 0.38 . . . . . . . 49 THR N . 50243 1 305 . 1 . 1 50 50 GLU H H 1 8.411 0.01 . . . . . . . 50 GLU HN . 50243 1 306 . 1 . 1 50 50 GLU HA H 1 4.249 0.01 . . . . . . . 50 GLU HA . 50243 1 307 . 1 . 1 50 50 GLU HB2 H 1 1.988 0.00 . . . . . . . 50 GLU HB2 . 50243 1 308 . 1 . 1 50 50 GLU HB3 H 1 1.878 0.00 . . . . . . . 50 GLU HB3 . 50243 1 309 . 1 . 1 50 50 GLU HG2 H 1 2.209 0.00 . . . . . . . 50 GLU HG2 . 50243 1 310 . 1 . 1 50 50 GLU HG3 H 1 2.172 0.00 . . . . . . . 50 GLU HG3 . 50243 1 311 . 1 . 1 50 50 GLU HE2 H 1 2.764 0.00 . . . . . . . 50 GLU HE2 . 50243 1 312 . 1 . 1 50 50 GLU C C 13 176.914 0.00 . . . . . . . 50 GLU CO . 50243 1 313 . 1 . 1 50 50 GLU CA C 13 56.385 0.03 . . . . . . . 50 GLU CA . 50243 1 314 . 1 . 1 50 50 GLU CB C 13 29.377 0.01 . . . . . . . 50 GLU CB . 50243 1 315 . 1 . 1 50 50 GLU N N 15 123.754 0.09 . . . . . . . 50 GLU N . 50243 1 316 . 1 . 1 51 51 GLY H H 1 8.399 0.01 . . . . . . . 51 GLY HN . 50243 1 317 . 1 . 1 51 51 GLY HA2 H 1 3.912 0.01 . . . . . . . 51 GLY HA2 . 50243 1 318 . 1 . 1 51 51 GLY HA3 H 1 3.879 0.00 . . . . . . . 51 GLY HA3 . 50243 1 319 . 1 . 1 51 51 GLY C C 13 174.222 0.00 . . . . . . . 51 GLY CO . 50243 1 320 . 1 . 1 51 51 GLY CA C 13 44.847 0.02 . . . . . . . 51 GLY CA . 50243 1 321 . 1 . 1 51 51 GLY N N 15 110.503 0.13 . . . . . . . 51 GLY N . 50243 1 322 . 1 . 1 52 52 GLU H H 1 8.170 0.08 . . . . . . . 52 GLU HN . 50243 1 323 . 1 . 1 52 52 GLU HA H 1 4.213 0.00 . . . . . . . 52 GLU HA . 50243 1 324 . 1 . 1 52 52 GLU HB2 H 1 1.974 0.00 . . . . . . . 52 GLU HB2 . 50243 1 325 . 1 . 1 52 52 GLU HB3 H 1 1.848 0.00 . . . . . . . 52 GLU HB3 . 50243 1 326 . 1 . 1 52 52 GLU HG2 H 1 2.197 0.00 . . . . . . . 52 GLU HG2 . 50243 1 327 . 1 . 1 52 52 GLU HG3 H 1 2.150 0.00 . . . . . . . 52 GLU HG3 . 50243 1 328 . 1 . 1 52 52 GLU C C 13 176.905 0.00 . . . . . . . 52 GLU CO . 50243 1 329 . 1 . 1 52 52 GLU CA C 13 56.062 0.17 . . . . . . . 52 GLU CA . 50243 1 330 . 1 . 1 52 52 GLU CB C 13 29.599 0.02 . . . . . . . 52 GLU CB . 50243 1 331 . 1 . 1 52 52 GLU N N 15 121.010 0.30 . . . . . . . 52 GLU N . 50243 1 332 . 1 . 1 53 53 GLU H H 1 8.507 0.01 . . . . . . . 53 GLU HN . 50243 1 333 . 1 . 1 53 53 GLU HA H 1 4.213 0.00 . . . . . . . 53 GLU HA . 50243 1 334 . 1 . 1 53 53 GLU HB2 H 1 1.966 0.00 . . . . . . . 53 GLU HB2 . 50243 1 335 . 1 . 1 53 53 GLU HB3 H 1 1.869 0.00 . . . . . . . 53 GLU HB3 . 50243 1 336 . 1 . 1 53 53 GLU HG2 H 1 2.187 0.02 . . . . . . . 53 GLU HG2 . 50243 1 337 . 1 . 1 53 53 GLU HG3 H 1 2.181 0.02 . . . . . . . 53 GLU HG3 . 50243 1 338 . 1 . 1 53 53 GLU C C 13 176.655 0.00 . . . . . . . 53 GLU CO . 50243 1 339 . 1 . 1 53 53 GLU CA C 13 56.615 0.06 . . . . . . . 53 GLU CA . 50243 1 340 . 1 . 1 53 53 GLU CB C 13 29.288 0.03 . . . . . . . 53 GLU CB . 50243 1 341 . 1 . 1 53 53 GLU N N 15 121.983 0.12 . . . . . . . 53 GLU N . 50243 1 342 . 1 . 1 54 54 ASP H H 1 8.308 0.01 . . . . . . . 54 ASP HN . 50243 1 343 . 1 . 1 54 54 ASP HA H 1 4.175 0.02 . . . . . . . 54 ASP HA . 50243 1 344 . 1 . 1 54 54 ASP HB2 H 1 2.639 0.02 . . . . . . . 54 ASP HB2 . 50243 1 345 . 1 . 1 54 54 ASP HB3 H 1 2.532 0.00 . . . . . . . 54 ASP HB3 . 50243 1 346 . 1 . 1 54 54 ASP C C 13 176.506 0.00 . . . . . . . 54 ASP CO . 50243 1 347 . 1 . 1 54 54 ASP CA C 13 54.299 0.02 . . . . . . . 54 ASP CA . 50243 1 348 . 1 . 1 54 54 ASP CB C 13 40.471 0.00 . . . . . . . 54 ASP CB . 50243 1 349 . 1 . 1 54 54 ASP N N 15 121.554 0.12 . . . . . . . 54 ASP N . 50243 1 350 . 1 . 1 55 55 ALA H H 1 8.114 0.00 . . . . . . . 55 ALA HN . 50243 1 351 . 1 . 1 55 55 ALA HA H 1 4.474 0.00 . . . . . . . 55 ALA HA . 50243 1 352 . 1 . 1 55 55 ALA HB1 H 1 1.323 0.00 . . . . . . . 55 ALA HB . 50243 1 353 . 1 . 1 55 55 ALA HB2 H 1 1.323 0.00 . . . . . . . 55 ALA HB . 50243 1 354 . 1 . 1 55 55 ALA HB3 H 1 1.323 0.00 . . . . . . . 55 ALA HB . 50243 1 355 . 1 . 1 55 55 ALA C C 13 178.204 0.00 . . . . . . . 55 ALA CO . 50243 1 356 . 1 . 1 55 55 ALA CA C 13 52.649 0.01 . . . . . . . 55 ALA CA . 50243 1 357 . 1 . 1 55 55 ALA CB C 13 18.195 0.01 . . . . . . . 55 ALA CB . 50243 1 358 . 1 . 1 55 55 ALA N N 15 124.481 0.15 . . . . . . . 55 ALA N . 50243 1 359 . 1 . 1 56 56 GLN H H 1 8.208 0.01 . . . . . . . 56 GLN HN . 50243 1 360 . 1 . 1 56 56 GLN HA H 1 4.165 0.01 . . . . . . . 56 GLN HA . 50243 1 361 . 1 . 1 56 56 GLN HB2 H 1 2.056 0.00 . . . . . . . 56 GLN HB2 . 50243 1 362 . 1 . 1 56 56 GLN HB3 H 1 1.934 0.00 . . . . . . . 56 GLN HB3 . 50243 1 363 . 1 . 1 56 56 GLN HG2 H 1 2.308 0.00 . . . . . . . 56 GLN HG2 . 50243 1 364 . 1 . 1 56 56 GLN HG3 H 1 2.276 0.00 . . . . . . . 56 GLN HG3 . 50243 1 365 . 1 . 1 56 56 GLN C C 13 176.441 0.00 . . . . . . . 56 GLN CO . 50243 1 366 . 1 . 1 56 56 GLN CA C 13 55.724 0.02 . . . . . . . 56 GLN CA . 50243 1 367 . 1 . 1 56 56 GLN CB C 13 28.167 0.00 . . . . . . . 56 GLN CB . 50243 1 368 . 1 . 1 56 56 GLN N N 15 118.611 0.11 . . . . . . . 56 GLN N . 50243 1 369 . 1 . 1 57 57 ARG H H 1 8.097 0.01 . . . . . . . 57 ARG HN . 50243 1 370 . 1 . 1 57 57 ARG C C 13 176.600 0.00 . . . . . . . 57 ARG CO . 50243 1 371 . 1 . 1 57 57 ARG CA C 13 55.948 0.10 . . . . . . . 57 ARG CA . 50243 1 372 . 1 . 1 57 57 ARG CB C 13 29.726 0.01 . . . . . . . 57 ARG CB . 50243 1 373 . 1 . 1 57 57 ARG N N 15 122.170 0.04 . . . . . . . 57 ARG N . 50243 1 374 . 1 . 1 58 58 SER H H 1 8.313 0.01 . . . . . . . 58 SER HN . 50243 1 375 . 1 . 1 58 58 SER C C 13 174.870 0.00 . . . . . . . 58 SER CO . 50243 1 376 . 1 . 1 58 58 SER CA C 13 58.136 0.05 . . . . . . . 58 SER CA . 50243 1 377 . 1 . 1 58 58 SER CB C 13 63.135 0.06 . . . . . . . 58 SER CB . 50243 1 378 . 1 . 1 58 58 SER N N 15 117.128 0.03 . . . . . . . 58 SER N . 50243 1 379 . 1 . 1 59 59 SER H H 1 8.334 0.01 . . . . . . . 59 SER HN . 50243 1 380 . 1 . 1 59 59 SER C C 13 175.077 0.00 . . . . . . . 59 SER CO . 50243 1 381 . 1 . 1 59 59 SER CA C 13 58.265 0.05 . . . . . . . 59 SER CA . 50243 1 382 . 1 . 1 59 59 SER CB C 13 63.189 0.10 . . . . . . . 59 SER CB . 50243 1 383 . 1 . 1 59 59 SER N N 15 118.119 0.06 . . . . . . . 59 SER N . 50243 1 384 . 1 . 1 60 60 THR H H 1 8.147 0.03 . . . . . . . 60 THR HN . 50243 1 385 . 1 . 1 60 60 THR HA H 1 4.279 0.00 . . . . . . . 60 THR HA . 50243 1 386 . 1 . 1 60 60 THR HG21 H 1 1.112 0.00 . . . . . . . 60 THR HG2 . 50243 1 387 . 1 . 1 60 60 THR HG22 H 1 1.112 0.00 . . . . . . . 60 THR HG2 . 50243 1 388 . 1 . 1 60 60 THR HG23 H 1 1.112 0.00 . . . . . . . 60 THR HG2 . 50243 1 389 . 1 . 1 60 60 THR C C 13 174.870 0.00 . . . . . . . 60 THR CO . 50243 1 390 . 1 . 1 60 60 THR CA C 13 61.803 0.03 . . . . . . . 60 THR CA . 50243 1 391 . 1 . 1 60 60 THR CB C 13 69.100 0.02 . . . . . . . 60 THR CB . 50243 1 392 . 1 . 1 60 60 THR N N 15 115.848 0.11 . . . . . . . 60 THR N . 50243 1 393 . 1 . 1 61 61 GLU H H 1 8.245 0.01 . . . . . . . 61 GLU HN . 50243 1 394 . 1 . 1 61 61 GLU HB2 H 1 1.981 0.00 . . . . . . . 61 GLU HB2 . 50243 1 395 . 1 . 1 61 61 GLU HB3 H 1 1.874 0.00 . . . . . . . 61 GLU HB3 . 50243 1 396 . 1 . 1 61 61 GLU HG2 H 1 2.212 0.00 . . . . . . . 61 GLU HG2 . 50243 1 397 . 1 . 1 61 61 GLU HG3 H 1 2.169 0.00 . . . . . . . 61 GLU HG3 . 50243 1 398 . 1 . 1 61 61 GLU C C 13 176.559 0.00 . . . . . . . 61 GLU CO . 50243 1 399 . 1 . 1 61 61 GLU CA C 13 56.436 0.03 . . . . . . . 61 GLU CA . 50243 1 400 . 1 . 1 61 61 GLU CB C 13 29.279 0.01 . . . . . . . 61 GLU CB . 50243 1 401 . 1 . 1 61 61 GLU N N 15 123.319 0.14 . . . . . . . 61 GLU N . 50243 1 402 . 1 . 1 62 62 GLN H H 1 8.323 0.01 . . . . . . . 62 GLN HN . 50243 1 403 . 1 . 1 62 62 GLN C C 13 176.107 0.00 . . . . . . . 62 GLN CO . 50243 1 404 . 1 . 1 62 62 GLN CA C 13 55.464 0.09 . . . . . . . 62 GLN CA . 50243 1 405 . 1 . 1 62 62 GLN CB C 13 28.562 0.04 . . . . . . . 62 GLN CB . 50243 1 406 . 1 . 1 62 62 GLN N N 15 121.670 0.06 . . . . . . . 62 GLN N . 50243 1 407 . 1 . 1 63 63 SER H H 1 8.329 0.01 . . . . . . . 63 SER HN . 50243 1 408 . 1 . 1 63 63 SER HA H 1 4.298 0.00 . . . . . . . 63 SER HA . 50243 1 409 . 1 . 1 63 63 SER HB2 H 1 3.874 0.00 . . . . . . . 63 SER HB2 . 50243 1 410 . 1 . 1 63 63 SER HB3 H 1 3.846 0.00 . . . . . . . 63 SER HB3 . 50243 1 411 . 1 . 1 63 63 SER C C 13 175.174 0.00 . . . . . . . 63 SER CO . 50243 1 412 . 1 . 1 63 63 SER CA C 13 58.197 0.04 . . . . . . . 63 SER CA . 50243 1 413 . 1 . 1 63 63 SER CB C 13 63.228 0.03 . . . . . . . 63 SER CB . 50243 1 414 . 1 . 1 63 63 SER N N 15 117.606 0.23 . . . . . . . 63 SER N . 50243 1 415 . 1 . 1 64 64 GLY H H 1 8.373 0.00 . . . . . . . 64 GLY HN . 50243 1 416 . 1 . 1 64 64 GLY HA2 H 1 3.887 0.00 . . . . . . . 64 GLY HA2 . 50243 1 417 . 1 . 1 64 64 GLY HA3 H 1 3.887 0.00 . . . . . . . 64 GLY HA3 . 50243 1 418 . 1 . 1 64 64 GLY C C 13 174.231 0.00 . . . . . . . 64 GLY CO . 50243 1 419 . 1 . 1 64 64 GLY CA C 13 44.852 0.04 . . . . . . . 64 GLY CA . 50243 1 420 . 1 . 1 64 64 GLY N N 15 111.252 0.14 . . . . . . . 64 GLY N . 50243 1 421 . 1 . 1 65 65 GLU H H 1 8.222 0.01 . . . . . . . 65 GLU HN . 50243 1 422 . 1 . 1 65 65 GLU HA H 1 3.881 0.00 . . . . . . . 65 GLU HA . 50243 1 423 . 1 . 1 65 65 GLU HB2 H 1 1.968 0.01 . . . . . . . 65 GLU HB2 . 50243 1 424 . 1 . 1 65 65 GLU HB3 H 1 1.847 0.00 . . . . . . . 65 GLU HB3 . 50243 1 425 . 1 . 1 65 65 GLU HG2 H 1 2.207 0.00 . . . . . . . 65 GLU HG2 . 50243 1 426 . 1 . 1 65 65 GLU HG3 H 1 2.168 0.00 . . . . . . . 65 GLU HG3 . 50243 1 427 . 1 . 1 65 65 GLU C C 13 176.516 0.00 . . . . . . . 65 GLU CO . 50243 1 428 . 1 . 1 65 65 GLU CA C 13 56.104 0.02 . . . . . . . 65 GLU CA . 50243 1 429 . 1 . 1 65 65 GLU CB C 13 29.412 0.00 . . . . . . . 65 GLU CB . 50243 1 430 . 1 . 1 65 65 GLU N N 15 121.149 0.18 . . . . . . . 65 GLU N . 50243 1 431 . 1 . 1 66 66 ALA H H 1 8.308 0.00 . . . . . . . 66 ALA HN . 50243 1 432 . 1 . 1 66 66 ALA HA H 1 4.199 0.00 . . . . . . . 66 ALA HA . 50243 1 433 . 1 . 1 66 66 ALA HB1 H 1 1.303 0.00 . . . . . . . 66 ALA HB . 50243 1 434 . 1 . 1 66 66 ALA HB2 H 1 1.303 0.00 . . . . . . . 66 ALA HB . 50243 1 435 . 1 . 1 66 66 ALA HB3 H 1 1.303 0.00 . . . . . . . 66 ALA HB . 50243 1 436 . 1 . 1 66 66 ALA C C 13 177.794 0.00 . . . . . . . 66 ALA CO . 50243 1 437 . 1 . 1 66 66 ALA CA C 13 52.166 0.00 . . . . . . . 66 ALA CA . 50243 1 438 . 1 . 1 66 66 ALA CB C 13 18.159 0.01 . . . . . . . 66 ALA CB . 50243 1 439 . 1 . 1 66 66 ALA N N 15 125.332 0.13 . . . . . . . 66 ALA N . 50243 1 440 . 1 . 1 67 67 GLN H H 1 8.299 0.01 . . . . . . . 67 GLN HN . 50243 1 441 . 1 . 1 67 67 GLN HA H 1 4.228 0.01 . . . . . . . 67 GLN HA . 50243 1 442 . 1 . 1 67 67 GLN HB2 H 1 2.041 0.00 . . . . . . . 67 GLN HB2 . 50243 1 443 . 1 . 1 67 67 GLN HB3 H 1 1.916 0.00 . . . . . . . 67 GLN HB3 . 50243 1 444 . 1 . 1 67 67 GLN HG2 H 1 2.310 0.00 . . . . . . . 67 GLN HG . 50243 1 445 . 1 . 1 67 67 GLN HG3 H 1 2.310 0.00 . . . . . . . 67 GLN HG . 50243 1 446 . 1 . 1 67 67 GLN C C 13 176.643 0.00 . . . . . . . 67 GLN CO . 50243 1 447 . 1 . 1 67 67 GLN CA C 13 55.512 0.04 . . . . . . . 67 GLN CA . 50243 1 448 . 1 . 1 67 67 GLN CB C 13 28.656 0.01 . . . . . . . 67 GLN CB . 50243 1 449 . 1 . 1 67 67 GLN N N 15 119.897 0.15 . . . . . . . 67 GLN N . 50243 1 450 . 1 . 1 68 68 GLY H H 1 8.301 0.01 . . . . . . . 68 GLY HN . 50243 1 451 . 1 . 1 68 68 GLY HA2 H 1 3.882 0.00 . . . . . . . 68 GLY HA2 . 50243 1 452 . 1 . 1 68 68 GLY HA3 H 1 3.843 0.00 . . . . . . . 68 GLY HA3 . 50243 1 453 . 1 . 1 68 68 GLY C C 13 174.257 0.00 . . . . . . . 68 GLY CO . 50243 1 454 . 1 . 1 68 68 GLY CA C 13 44.901 0.03 . . . . . . . 68 GLY CA . 50243 1 455 . 1 . 1 68 68 GLY N N 15 110.180 0.15 . . . . . . . 68 GLY N . 50243 1 456 . 1 . 1 69 69 GLU H H 1 8.192 0.01 . . . . . . . 69 GLU HN . 50243 1 457 . 1 . 1 69 69 GLU C C 13 176.524 0.00 . . . . . . . 69 GLU CO . 50243 1 458 . 1 . 1 69 69 GLU CA C 13 56.133 0.02 . . . . . . . 69 GLU CA . 50243 1 459 . 1 . 1 69 69 GLU CB C 13 29.433 0.01 . . . . . . . 69 GLU CB . 50243 1 460 . 1 . 1 69 69 GLU N N 15 121.071 0.05 . . . . . . . 69 GLU N . 50243 1 461 . 1 . 1 70 70 ALA H H 1 8.245 0.00 . . . . . . . 70 ALA HN . 50243 1 462 . 1 . 1 70 70 ALA HA H 1 4.176 0.00 . . . . . . . 70 ALA HA . 50243 1 463 . 1 . 1 70 70 ALA HB1 H 1 1.311 0.00 . . . . . . . 70 ALA HB . 50243 1 464 . 1 . 1 70 70 ALA HB2 H 1 1.311 0.00 . . . . . . . 70 ALA HB . 50243 1 465 . 1 . 1 70 70 ALA HB3 H 1 1.311 0.00 . . . . . . . 70 ALA HB . 50243 1 466 . 1 . 1 70 70 ALA C C 13 177.626 0.00 . . . . . . . 70 ALA CO . 50243 1 467 . 1 . 1 70 70 ALA CA C 13 52.110 0.03 . . . . . . . 70 ALA CA . 50243 1 468 . 1 . 1 70 70 ALA CB C 13 18.155 0.10 . . . . . . . 70 ALA CB . 50243 1 469 . 1 . 1 70 70 ALA N N 15 125.200 0.09 . . . . . . . 70 ALA N . 50243 1 470 . 1 . 1 71 71 ALA H H 1 8.119 0.01 . . . . . . . 71 ALA HN . 50243 1 471 . 1 . 1 71 71 ALA C C 13 177.803 0.00 . . . . . . . 71 ALA CO . 50243 1 472 . 1 . 1 71 71 ALA CA C 13 51.994 0.03 . . . . . . . 71 ALA CA . 50243 1 473 . 1 . 1 71 71 ALA CB C 13 18.244 0.00 . . . . . . . 71 ALA CB . 50243 1 474 . 1 . 1 71 71 ALA N N 15 123.394 0.03 . . . . . . . 71 ALA N . 50243 1 475 . 1 . 1 72 72 LYS H H 1 8.156 0.01 . . . . . . . 72 LYS HN . 50243 1 476 . 1 . 1 72 72 LYS C C 13 176.675 0.00 . . . . . . . 72 LYS CO . 50243 1 477 . 1 . 1 72 72 LYS CA C 13 55.822 0.05 . . . . . . . 72 LYS CA . 50243 1 478 . 1 . 1 72 72 LYS CB C 13 32.139 0.00 . . . . . . . 72 LYS CB . 50243 1 479 . 1 . 1 72 72 LYS N N 15 121.108 0.10 . . . . . . . 72 LYS N . 50243 1 480 . 1 . 1 73 73 SER H H 1 8.271 0.01 . . . . . . . 73 SER HN . 50243 1 481 . 1 . 1 73 73 SER HA H 1 4.253 0.00 . . . . . . . 73 SER HA . 50243 1 482 . 1 . 1 73 73 SER HB3 H 1 3.819 0.00 . . . . . . . 73 SER HB3 . 50243 1 483 . 1 . 1 73 73 SER C C 13 174.470 0.00 . . . . . . . 73 SER CO . 50243 1 484 . 1 . 1 73 73 SER CA C 13 57.863 0.01 . . . . . . . 73 SER CA . 50243 1 485 . 1 . 1 73 73 SER CB C 13 63.267 0.01 . . . . . . . 73 SER CB . 50243 1 486 . 1 . 1 73 73 SER N N 15 117.562 0.15 . . . . . . . 73 SER N . 50243 1 487 . 1 . 1 74 74 GLU H H 1 8.389 0.01 . . . . . . . 74 GLU HN . 50243 1 488 . 1 . 1 74 74 GLU HA H 1 4.232 0.02 . . . . . . . 74 GLU HA . 50243 1 489 . 1 . 1 74 74 GLU C C 13 175.659 0.00 . . . . . . . 74 GLU CO . 50243 1 490 . 1 . 1 74 74 GLU CA C 13 56.192 0.04 . . . . . . . 74 GLU CA . 50243 1 491 . 1 . 1 74 74 GLU CB C 13 29.575 0.01 . . . . . . . 74 GLU CB . 50243 1 492 . 1 . 1 74 74 GLU N N 15 123.595 0.07 . . . . . . . 74 GLU N . 50243 1 493 . 1 . 1 75 75 SER H H 1 7.914 0.01 . . . . . . . 75 SER HN . 50243 1 494 . 1 . 1 75 75 SER HA H 1 4.292 0.00 . . . . . . . 75 SER HA . 50243 1 495 . 1 . 1 75 75 SER CA C 13 59.614 0.03 . . . . . . . 75 SER CA . 50243 1 496 . 1 . 1 75 75 SER CB C 13 64.233 0.00 . . . . . . . 75 SER CB . 50243 1 497 . 1 . 1 75 75 SER N N 15 122.304 0.06 . . . . . . . 75 SER N . 50243 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50243 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name HX-NOE_PKIa_Bound _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 900 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 '1H-15N heteronoe' . . . 50243 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50243 1 2 $software_2 . . 50243 1 3 $software_3 . . 50243 1 4 $software_4 . . 50243 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 ASP N N 15 . 1 1 2 2 ASP H H 1 -0.10287 0.00962 . . . . . . . . . . 50243 1 2 . 1 1 3 3 VAL N N 15 . 1 1 3 3 VAL H H 1 0.37396 0.0066 . . . . . . . . . . 50243 1 3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.41363 0.00895 . . . . . . . . . . 50243 1 4 . 1 1 10 10 PHE N N 15 . 1 1 10 10 PHE H H 1 0.51477 0.01512 . . . . . . . . . . 50243 1 5 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 0.86014 0.03794 . . . . . . . . . . 50243 1 6 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.55017 0.02108 . . . . . . . . . . 50243 1 7 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.84585 0.03111 . . . . . . . . . . 50243 1 8 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.96034 0.05287 . . . . . . . . . . 50243 1 9 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.92022 0.0352 . . . . . . . . . . 50243 1 10 . 1 1 17 17 GLY N N 15 . 1 1 17 17 GLY H H 1 0.93533 0.02435 . . . . . . . . . . 50243 1 11 . 1 1 18 18 ARG N N 15 . 1 1 18 18 ARG H H 1 0.88239 0.05872 . . . . . . . . . . 50243 1 12 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.97861 0.03307 . . . . . . . . . . 50243 1 13 . 1 1 20 20 ASN N N 15 . 1 1 20 20 ASN H H 1 0.86842 0.06494 . . . . . . . . . . 50243 1 14 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.89022 0.05649 . . . . . . . . . . 50243 1 15 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.65284 0.04003 . . . . . . . . . . 50243 1 16 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.58126 0.03104 . . . . . . . . . . 50243 1 17 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.52554 0.02485 . . . . . . . . . . 50243 1 18 . 1 1 28 28 SER N N 15 . 1 1 28 28 SER H H 1 0.49704 0.02194 . . . . . . . . . . 50243 1 19 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.54912 0.02058 . . . . . . . . . . 50243 1 20 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.45028 0.01489 . . . . . . . . . . 50243 1 21 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.42012 0.01385 . . . . . . . . . . 50243 1 22 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 0.34075 0.00628 . . . . . . . . . . 50243 1 23 . 1 1 34 34 SER N N 15 . 1 1 34 34 SER H H 1 0.52394 0.01542 . . . . . . . . . . 50243 1 24 . 1 1 35 35 ASN N N 15 . 1 1 35 35 ASN H H 1 0.59746 0.01668 . . . . . . . . . . 50243 1 25 . 1 1 36 36 GLU N N 15 . 1 1 36 36 GLU H H 1 0.57657 0.018 . . . . . . . . . . 50243 1 26 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.69036 0.02067 . . . . . . . . . . 50243 1 27 . 1 1 38 38 ALA N N 15 . 1 1 38 38 ALA H H 1 0.57617 0.01556 . . . . . . . . . . 50243 1 28 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.62797 0.01532 . . . . . . . . . . 50243 1 29 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.55626 0.00938 . . . . . . . . . . 50243 1 30 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.6 0.01558 . . . . . . . . . . 50243 1 31 . 1 1 42 42 ALA N N 15 . 1 1 42 42 ALA H H 1 0.62128 0.01904 . . . . . . . . . . 50243 1 32 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.58335 0.0149 . . . . . . . . . . 50243 1 33 . 1 1 46 46 ILE N N 15 . 1 1 46 46 ILE H H 1 0.61878 0.00916 . . . . . . . . . . 50243 1 34 . 1 1 47 47 ASN N N 15 . 1 1 47 47 ASN H H 1 0.47896 0.00973 . . . . . . . . . . 50243 1 35 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.47506 0.00688 . . . . . . . . . . 50243 1 36 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.36383 0.00662 . . . . . . . . . . 50243 1 37 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.29722 0.00636 . . . . . . . . . . 50243 1 38 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.25623 0.00658 . . . . . . . . . . 50243 1 39 . 1 1 52 52 GLU N N 15 . 1 1 52 52 GLU H H 1 0.61068 0.00915 . . . . . . . . . . 50243 1 40 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.52001 0.006 . . . . . . . . . . 50243 1 41 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.5103 0.00656 . . . . . . . . . . 50243 1 42 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.39247 0.00685 . . . . . . . . . . 50243 1 43 . 1 1 58 58 SER N N 15 . 1 1 58 58 SER H H 1 0.44254 0.00851 . . . . . . . . . . 50243 1 44 . 1 1 59 59 SER N N 15 . 1 1 59 59 SER H H 1 0.39585 0.00959 . . . . . . . . . . 50243 1 45 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.38856 0.00689 . . . . . . . . . . 50243 1 46 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.42576 0.00745 . . . . . . . . . . 50243 1 47 . 1 1 62 62 GLN N N 15 . 1 1 62 62 GLN H H 1 0.32573 0.00555 . . . . . . . . . . 50243 1 48 . 1 1 63 63 SER N N 15 . 1 1 63 63 SER H H 1 0.34329 0.00623 . . . . . . . . . . 50243 1 49 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.19474 0.00756 . . . . . . . . . . 50243 1 50 . 1 1 65 65 GLU N N 15 . 1 1 65 65 GLU H H 1 0.19285 0.00682 . . . . . . . . . . 50243 1 51 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.27855 0.00691 . . . . . . . . . . 50243 1 52 . 1 1 67 67 GLN N N 15 . 1 1 67 67 GLN H H 1 0.17353 0.00649 . . . . . . . . . . 50243 1 53 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.16721 0.00664 . . . . . . . . . . 50243 1 54 . 1 1 69 69 GLU N N 15 . 1 1 69 69 GLU H H 1 0.26786 0.00326 . . . . . . . . . . 50243 1 55 . 1 1 70 70 ALA N N 15 . 1 1 70 70 ALA H H 1 0.13304 0.00724 . . . . . . . . . . 50243 1 56 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.04524 0.00704 . . . . . . . . . . 50243 1 57 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 -0.21616 0.00689 . . . . . . . . . . 50243 1 58 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 -0.10244 0.00855 . . . . . . . . . . 50243 1 59 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 -0.70801 0.0094 . . . . . . . . . . 50243 1 60 . 1 1 75 75 SER N N 15 . 1 1 75 75 SER H H 1 -1.46516 0.01162 . . . . . . . . . . 50243 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50243 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name T1_Rel_PKIa_bound _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 900 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'T1/R1 relaxation' . . . 50243 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50243 1 2 $software_2 . . 50243 1 3 $software_3 . . 50243 1 4 $software_4 . . 50243 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ASP N N 15 0.9285 0.0147 . . . . . 50243 1 2 . 1 1 3 3 VAL N N 15 0.9921 0.014 . . . . . 50243 1 3 . 1 1 4 4 GLU N N 15 0.9495 0.0169 . . . . . 50243 1 4 . 1 1 5 5 THR N N 15 0.7554 0.0563 . . . . . 50243 1 5 . 1 1 6 6 THR N N 15 0.7363 0.167 . . . . . 50243 1 6 . 1 1 7 7 TYR N N 15 0.8771 0.129 . . . . . 50243 1 7 . 1 1 8 8 ALA N N 15 0.6212 0.0346 . . . . . 50243 1 8 . 1 1 9 9 ASP N N 15 0.8595 0.022 . . . . . 50243 1 9 . 1 1 10 10 PHE N N 15 1.144 0.0424 . . . . . 50243 1 10 . 1 1 11 11 ILE N N 15 0.9626 0.0231 . . . . . 50243 1 11 . 1 1 13 13 SER N N 15 0.9491 0.0392 . . . . . 50243 1 12 . 1 1 14 14 GLY N N 15 0.8272 0.148 . . . . . 50243 1 13 . 1 1 15 15 ARG N N 15 0.7627 0.0875 . . . . . 50243 1 14 . 1 1 16 16 THR N N 15 1.65 0.404 . . . . . 50243 1 15 . 1 1 17 17 GLY N N 15 2.932 0.871 . . . . . 50243 1 16 . 1 1 19 19 ARG N N 15 3.678 1.29 . . . . . 50243 1 17 . 1 1 20 20 ASN N N 15 2.926 0.501 . . . . . 50243 1 18 . 1 1 21 21 ALA N N 15 2.722 0.93 . . . . . 50243 1 19 . 1 1 22 22 ILE N N 15 2.286 0.598 . . . . . 50243 1 20 . 1 1 23 23 HIS N N 15 1.005 0.0318 . . . . . 50243 1 21 . 1 1 24 24 ASP N N 15 0.6692 0.0561 . . . . . 50243 1 22 . 1 1 25 25 ILE N N 15 0.8842 0.0663 . . . . . 50243 1 23 . 1 1 26 26 LEU N N 15 0.9741 0.0464 . . . . . 50243 1 24 . 1 1 27 27 VAL N N 15 0.9116 0.0394 . . . . . 50243 1 25 . 1 1 29 29 SER N N 15 1.05 0.0567 . . . . . 50243 1 26 . 1 1 30 30 ALA N N 15 0.9415 0.0215 . . . . . 50243 1 27 . 1 1 31 31 SER N N 15 0.9409 0.0191 . . . . . 50243 1 28 . 1 1 32 32 GLY N N 15 0.8484 0.0147 . . . . . 50243 1 29 . 1 1 33 33 ASN N N 15 0.6191 0.0142 . . . . . 50243 1 30 . 1 1 34 34 SER N N 15 0.7086 0.0202 . . . . . 50243 1 31 . 1 1 35 35 ASN N N 15 0.8716 0.0253 . . . . . 50243 1 32 . 1 1 36 36 GLU N N 15 1.041 0.0158 . . . . . 50243 1 33 . 1 1 37 37 LEU N N 15 1.027 0.0259 . . . . . 50243 1 34 . 1 1 38 38 ALA N N 15 1.175 0.0501 . . . . . 50243 1 35 . 1 1 39 39 LEU N N 15 1.229 0.0143 . . . . . 50243 1 36 . 1 1 40 40 LYS N N 15 1.079 0.0362 . . . . . 50243 1 37 . 1 1 43 43 GLY N N 15 1.035 0.0281 . . . . . 50243 1 38 . 1 1 44 44 LEU N N 15 1.015 0.0137 . . . . . 50243 1 39 . 1 1 45 45 ASP N N 15 1.005 0.0587 . . . . . 50243 1 40 . 1 1 46 46 ILE N N 15 0.8893 0.0136 . . . . . 50243 1 41 . 1 1 47 47 ASN N N 15 0.7934 0.0129 . . . . . 50243 1 42 . 1 1 48 48 LYS N N 15 0.6521 0.00926 . . . . . 50243 1 43 . 1 1 49 49 THR N N 15 0.6924 0.0122 . . . . . 50243 1 44 . 1 1 50 50 GLU N N 15 0.7023 0.00786 . . . . . 50243 1 45 . 1 1 51 51 GLY N N 15 0.7245 0.00919 . . . . . 50243 1 46 . 1 1 52 52 GLU N N 15 0.7143 0.0227 . . . . . 50243 1 47 . 1 1 53 53 GLU N N 15 0.7014 0.00775 . . . . . 50243 1 48 . 1 1 54 54 ASP N N 15 0.6559 0.00885 . . . . . 50243 1 49 . 1 1 55 55 ALA N N 15 0.6573 0.00713 . . . . . 50243 1 50 . 1 1 56 56 GLN N N 15 0.6863 0.0048 . . . . . 50243 1 51 . 1 1 57 57 ARG N N 15 0.6521 0.00985 . . . . . 50243 1 52 . 1 1 58 58 SER N N 15 0.7015 0.0103 . . . . . 50243 1 53 . 1 1 59 59 SER N N 15 0.6905 0.00982 . . . . . 50243 1 54 . 1 1 60 60 THR N N 15 0.6658 0.00946 . . . . . 50243 1 55 . 1 1 61 61 GLU N N 15 0.6624 0.00822 . . . . . 50243 1 56 . 1 1 62 62 GLN N N 15 0.6807 0.0131 . . . . . 50243 1 57 . 1 1 63 63 SER N N 15 0.7973 0.0309 . . . . . 50243 1 58 . 1 1 64 64 GLY N N 15 0.7049 0.0154 . . . . . 50243 1 59 . 1 1 65 65 GLU N N 15 0.7253 0.00618 . . . . . 50243 1 60 . 1 1 66 66 ALA N N 15 0.7398 0.00553 . . . . . 50243 1 61 . 1 1 67 67 GLN N N 15 0.7367 0.0207 . . . . . 50243 1 62 . 1 1 68 68 GLY N N 15 0.7571 0.00946 . . . . . 50243 1 63 . 1 1 69 69 GLU N N 15 0.7187 0.00516 . . . . . 50243 1 64 . 1 1 70 70 ALA N N 15 0.7695 0.0111 . . . . . 50243 1 65 . 1 1 71 71 ALA N N 15 0.7606 0.00698 . . . . . 50243 1 66 . 1 1 72 72 LYS N N 15 0.8108 0.0068 . . . . . 50243 1 67 . 1 1 73 73 SER N N 15 0.8196 0.00747 . . . . . 50243 1 68 . 1 1 74 74 GLU N N 15 0.8725 0.0247 . . . . . 50243 1 69 . 1 1 75 75 SER N N 15 1.283 0.0102 . . . . . 50243 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50243 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name T2_Rel_PKIa_bound _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 0 _Heteronucl_T2_list.Temp_control_method .0 _Heteronucl_T2_list.Spectrometer_frequency_1H 900 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 'T2/R2 relaxation' . . . 50243 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50243 1 2 $software_2 . . 50243 1 3 $software_3 . . 50243 1 4 $software_4 . . 50243 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ASP N N 15 0.1901 0.00116 . . . . . . . 50243 1 2 . 1 1 3 3 VAL N N 15 0.09787 0.00104 . . . . . . . 50243 1 3 . 1 1 4 4 GLU N N 15 0.06383 0.00133 . . . . . . . 50243 1 4 . 1 1 5 5 THR N N 15 0.2815 0.0145 . . . . . . . 50243 1 5 . 1 1 6 6 THR N N 15 0.2098 0.0316 . . . . . . . 50243 1 6 . 1 1 7 7 TYR N N 15 0.287 0.0889 . . . . . . . 50243 1 7 . 1 1 8 8 ALA N N 15 0.3766 0.0466 . . . . . . . 50243 1 8 . 1 1 9 9 ASP N N 15 0.1308 0.00349 . . . . . . . 50243 1 9 . 1 1 10 10 PHE N N 15 0.04002 0.00414 . . . . . . . 50243 1 10 . 1 1 12 12 ALA N N 15 0.01376 0.0116 . . . . . . . 50243 1 11 . 1 1 13 13 SER N N 15 0.06389 0.00104 . . . . . . . 50243 1 12 . 1 1 14 14 GLY N N 15 0.3631 0.232 . . . . . . . 50243 1 13 . 1 1 15 15 ARG N N 15 0.3193 0.021 . . . . . . . 50243 1 14 . 1 1 16 16 THR N N 15 0.01338 0.01 . . . . . . . 50243 1 15 . 1 1 17 17 GLY N N 15 0.03743 0.0079 . . . . . . . 50243 1 16 . 1 1 19 19 ARG N N 15 0.1131 0.061 . . . . . . . 50243 1 17 . 1 1 20 20 ASN N N 15 0.006737 0.00057 . . . . . . . 50243 1 18 . 1 1 21 21 ALA N N 15 0.2635 0.0703 . . . . . . . 50243 1 19 . 1 1 22 22 ILE N N 15 0.0069 0.000517 . . . . . . . 50243 1 20 . 1 1 23 23 HIS N N 15 0.185 0.034 . . . . . . . 50243 1 21 . 1 1 24 24 ASP N N 15 0.4189 0.0379 . . . . . . . 50243 1 22 . 1 1 25 25 ILE N N 15 0.6562 0.0804 . . . . . . . 50243 1 23 . 1 1 26 26 LEU N N 15 0.7902 0.0485 . . . . . . . 50243 1 24 . 1 1 27 27 VAL N N 15 0.02158 0.00899 . . . . . . . 50243 1 25 . 1 1 28 28 SER N N 15 0.04581 0.00101 . . . . . . . 50243 1 26 . 1 1 29 29 SER N N 15 0.05619 0.00356 . . . . . . . 50243 1 27 . 1 1 30 30 ALA N N 15 0.06369 0.00323 . . . . . . . 50243 1 28 . 1 1 31 31 SER N N 15 0.07019 0.000971 . . . . . . . 50243 1 29 . 1 1 32 32 GLY N N 15 0.09522 0.00356 . . . . . . . 50243 1 30 . 1 1 33 33 ASN N N 15 0.2441 0.0164 . . . . . . . 50243 1 31 . 1 1 34 34 SER N N 15 0.3718 0.00511 . . . . . . . 50243 1 32 . 1 1 35 35 ASN N N 15 0.5769 0.00427 . . . . . . . 50243 1 33 . 1 1 36 36 GLU N N 15 0.5229 0.0111 . . . . . . . 50243 1 34 . 1 1 37 37 LEU N N 15 0.05733 0.0164 . . . . . . . 50243 1 35 . 1 1 38 38 ALA N N 15 0.0495 0.00176 . . . . . . . 50243 1 36 . 1 1 39 39 LEU N N 15 0.03483 0.000941 . . . . . . . 50243 1 37 . 1 1 40 40 LYS N N 15 0.0624 0.00352 . . . . . . . 50243 1 38 . 1 1 41 41 LEU N N 15 0.1599 0.00145 . . . . . . . 50243 1 39 . 1 1 43 43 GLY N N 15 0.06185 0.00415 . . . . . . . 50243 1 40 . 1 1 44 44 LEU N N 15 0.0493 0.000904 . . . . . . . 50243 1 41 . 1 1 45 45 ASP N N 15 0.03662 0.029 . . . . . . . 50243 1 42 . 1 1 46 46 ILE N N 15 0.09309 0.00134 . . . . . . . 50243 1 43 . 1 1 47 47 ASN N N 15 0.1098 0.00266 . . . . . . . 50243 1 44 . 1 1 48 48 LYS N N 15 0.3007 0.00204 . . . . . . . 50243 1 45 . 1 1 49 49 THR N N 15 0.2006 0.0032 . . . . . . . 50243 1 46 . 1 1 50 50 GLU N N 15 0.2255 0.00206 . . . . . . . 50243 1 47 . 1 1 51 51 GLY N N 15 0.2235 0.00186 . . . . . . . 50243 1 48 . 1 1 52 52 GLU N N 15 0.2086 0.0436 . . . . . . . 50243 1 49 . 1 1 53 53 GLU N N 15 0.2856 0.000882 . . . . . . . 50243 1 50 . 1 1 54 54 ASP N N 15 0.2752 0.00178 . . . . . . . 50243 1 51 . 1 1 55 55 ALA N N 15 0.2334 0.00342 . . . . . . . 50243 1 52 . 1 1 56 56 GLN N N 15 0.2702 0.00275 . . . . . . . 50243 1 53 . 1 1 57 57 ARG N N 15 0.3007 0.00344 . . . . . . . 50243 1 54 . 1 1 58 58 SER N N 15 0.309 0.00464 . . . . . . . 50243 1 55 . 1 1 59 59 SER N N 15 0.2877 0.00709 . . . . . . . 50243 1 56 . 1 1 60 60 THR N N 15 0.3279 0.00317 . . . . . . . 50243 1 57 . 1 1 61 61 GLU N N 15 0.3375 0.00484 . . . . . . . 50243 1 58 . 1 1 62 62 GLN N N 15 0.3717 0.00406 . . . . . . . 50243 1 59 . 1 1 63 63 SER N N 15 0.3623 0.0102 . . . . . . . 50243 1 60 . 1 1 64 64 GLY N N 15 0.2831 0.0049 . . . . . . . 50243 1 61 . 1 1 65 65 GLU N N 15 0.4645 0.00293 . . . . . . . 50243 1 62 . 1 1 66 66 ALA N N 15 0.3612 0.00271 . . . . . . . 50243 1 63 . 1 1 67 67 GLN N N 15 0.4976 0.0105 . . . . . . . 50243 1 64 . 1 1 68 68 GLY N N 15 0.3987 0.00352 . . . . . . . 50243 1 65 . 1 1 69 69 GLU N N 15 0.3447 0.00691 . . . . . . . 50243 1 66 . 1 1 70 70 ALA N N 15 0.3199 0.00586 . . . . . . . 50243 1 67 . 1 1 71 71 ALA N N 15 0.5587 0.0131 . . . . . . . 50243 1 68 . 1 1 72 72 LYS N N 15 0.5252 0.00791 . . . . . . . 50243 1 69 . 1 1 73 73 SER N N 15 0.5616 0.00468 . . . . . . . 50243 1 70 . 1 1 74 74 GLU N N 15 0.6313 0.0107 . . . . . . . 50243 1 71 . 1 1 75 75 SER N N 15 1.055 0.0114 . . . . . . . 50243 1 stop_ save_