data_4994 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4994 _Entry.Title ; Structure of the C-domain of Human Cardiac Troponin C in Complex with the Ca2+ Sensitizing Drug EMD 57033 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-04-20 _Entry.Accession_date 2001-04-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Xu Wang . . . 4994 2 Monica Li . X. . 4994 3 Leo Spyracopoulos . . . 4994 4 Norbert Beier . . . 4994 5 Murali Chandra . . . 4994 6 R. Solaro . John . 4994 7 Brian Sykes . D. . 4994 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4994 coupling_constants 1 4994 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 217 4994 '15N chemical shifts' 74 4994 '1H chemical shifts' 515 4994 'coupling constants' 48 4994 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2001-09-12 . original author 'original release' 4994 1 . . 2010-01-06 . update BMRB 'update the second chemical shift table' 4994 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IH0 'BMRB Entry Tracking System' 4994 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4994 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21326095 _Citation.DOI . _Citation.PubMed_ID 11320096 _Citation.Full_citation . _Citation.Title ; Structure of the C-domain of Human Cardiac Troponin C in Complex with the Ca2+ Sensitizing drug EMD 57033 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 27 _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 25456 _Citation.Page_last 25466 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xu Wang . . . 4994 1 2 Monica Li . X. . 4994 1 3 Leo Spyracopoulos . . . 4994 1 4 Norbert Beier . . . 4994 1 5 Murali Chandra . . . 4994 1 6 R. Solaro . John . 4994 1 7 Brian Sykes . D. . 4994 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calcium binding protein' 4994 1 'calcium sensitizer.' 4994 1 'muscle contraction regulation' 4994 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cCTnC_complexed_to_EMD_57033 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cCTnC_complexed_to_EMD_57033 _Assembly.Entry_ID 4994 _Assembly.ID 1 _Assembly.Name 'C domain of Cardiac Troponin C. complexed to EMD 57033' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4994 1 stop_ 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 'C domain of cardiac troponin C' 1 $cCTnC . . . native . . . . . 4994 1 2 'EMD 57033' 2 $EMD . . . native . . . . . 4994 1 3 'Ca2+ I' 3 $entity_CA . . . native . . . . . 4994 1 4 'Ca2+ II' 3 $entity_CA . . . native . . . . . 4994 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 ASP 15 15 OD1 . . . . . . . . . . 4994 1 2 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 ASN 17 17 HD21 . . . . . . . . . . 4994 1 3 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 ASP 19 19 OD1 . . . . . . . . . . 4994 1 4 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 TYR 21 21 OH . . . . . . . . . . 4994 1 5 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 GLU 26 26 OE1 . . . . . . . . . . 4994 1 6 'metal coordination' single . 3 . 3 CA 1 1 CA . 1 . 1 GLU 26 26 OE2 . . . . . . . . . . 4994 1 7 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 ASP 51 51 OD1 . . . . . . . . . . 4994 1 8 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 ASN 53 53 HD21 . . . . . . . . . . 4994 1 9 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 ASP 55 55 OD1 . . . . . . . . . . 4994 1 10 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 ARG 57 57 O . . . . . . . . . . 4994 1 11 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 GLU 62 62 OE1 . . . . . . . . . . 4994 1 12 'metal coordination' single . 4 . 3 CA 1 1 CA . 1 . 1 GLU 62 62 OE2 . . . . . . . . . . 4994 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 1IH0 . . . . . . 4994 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cCTnC complexed to EMD 57033' abbreviation 4994 1 'C domain of Cardiac Troponin C. complexed to EMD 57033' system 4994 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Muscle contraction regulatory protein bound to Ca2+ sensitizer' 4994 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cCTnC _Entity.Sf_category entity _Entity.Sf_framecode cCTnC _Entity.Entry_ID 4994 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'C-domain of human Cardiac Troponin C' _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 ; GKSEEELSDLFRMFDKNADG YIDLEELKIMLQATGETITE DDIEELMKDGDKNNDGRIDY DEFLEFMKGVE ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8230.28 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The protein is Ca2+ saturated' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 1SCV . 'Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I' . . . . . 100.00 81 98.59 100.00 6.51e-31 . . . . 4994 1 . . PDB 3CTN . 'Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures' . . . . . 100.00 76 98.59 100.00 8.02e-31 . . . . 4994 1 . . PDB 1OZS . 'C-Domain Of Human Cardiac Troponin C In Complex With The Inhibitory Region Of Human Cardiac Troponin I' . . . . . 100.00 73 100.00 100.00 3.92e-31 . . . . 4994 1 . . PDB 1SBJ . 'Nmr Structure Of The Mg2+-Loaded C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I' . . . . . 100.00 81 98.59 100.00 6.51e-31 . . . . 4994 1 . . PDB 1FI5 . 'Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I.' . . . . . 100.00 81 98.59 100.00 6.51e-31 . . . . 4994 1 . . PDB 1IH0 . 'Structure Of The C-Domain Of Human Cardiac Troponin C In Complex With Ca2+ Sensitizer Emd 57033' . . . . . 98.59 71 100.00 100.00 1.88e-30 . . . . 4994 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cCTnC abbreviation 4994 1 'C-domain of human Cardiac Troponin C' common 4994 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 91 GLY . 4994 1 2 92 LYS . 4994 1 3 93 SER . 4994 1 4 94 GLU . 4994 1 5 95 GLU . 4994 1 6 96 GLU . 4994 1 7 97 LEU . 4994 1 8 98 SER . 4994 1 9 99 ASP . 4994 1 10 100 LEU . 4994 1 11 101 PHE . 4994 1 12 102 ARG . 4994 1 13 103 MET . 4994 1 14 104 PHE . 4994 1 15 105 ASP . 4994 1 16 106 LYS . 4994 1 17 107 ASN . 4994 1 18 108 ALA . 4994 1 19 109 ASP . 4994 1 20 110 GLY . 4994 1 21 111 TYR . 4994 1 22 112 ILE . 4994 1 23 113 ASP . 4994 1 24 114 LEU . 4994 1 25 115 GLU . 4994 1 26 116 GLU . 4994 1 27 117 LEU . 4994 1 28 118 LYS . 4994 1 29 119 ILE . 4994 1 30 120 MET . 4994 1 31 121 LEU . 4994 1 32 122 GLN . 4994 1 33 123 ALA . 4994 1 34 124 THR . 4994 1 35 125 GLY . 4994 1 36 126 GLU . 4994 1 37 127 THR . 4994 1 38 128 ILE . 4994 1 39 129 THR . 4994 1 40 130 GLU . 4994 1 41 131 ASP . 4994 1 42 132 ASP . 4994 1 43 133 ILE . 4994 1 44 134 GLU . 4994 1 45 135 GLU . 4994 1 46 136 LEU . 4994 1 47 137 MET . 4994 1 48 138 LYS . 4994 1 49 139 ASP . 4994 1 50 140 GLY . 4994 1 51 141 ASP . 4994 1 52 142 LYS . 4994 1 53 143 ASN . 4994 1 54 144 ASN . 4994 1 55 145 ASP . 4994 1 56 146 GLY . 4994 1 57 147 ARG . 4994 1 58 148 ILE . 4994 1 59 149 ASP . 4994 1 60 150 TYR . 4994 1 61 151 ASP . 4994 1 62 152 GLU . 4994 1 63 153 PHE . 4994 1 64 154 LEU . 4994 1 65 155 GLU . 4994 1 66 156 PHE . 4994 1 67 157 MET . 4994 1 68 158 LYS . 4994 1 69 159 GLY . 4994 1 70 160 VAL . 4994 1 71 161 GLU . 4994 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4994 1 . LYS 2 2 4994 1 . SER 3 3 4994 1 . GLU 4 4 4994 1 . GLU 5 5 4994 1 . GLU 6 6 4994 1 . LEU 7 7 4994 1 . SER 8 8 4994 1 . ASP 9 9 4994 1 . LEU 10 10 4994 1 . PHE 11 11 4994 1 . ARG 12 12 4994 1 . MET 13 13 4994 1 . PHE 14 14 4994 1 . ASP 15 15 4994 1 . LYS 16 16 4994 1 . ASN 17 17 4994 1 . ALA 18 18 4994 1 . ASP 19 19 4994 1 . GLY 20 20 4994 1 . TYR 21 21 4994 1 . ILE 22 22 4994 1 . ASP 23 23 4994 1 . LEU 24 24 4994 1 . GLU 25 25 4994 1 . GLU 26 26 4994 1 . LEU 27 27 4994 1 . LYS 28 28 4994 1 . ILE 29 29 4994 1 . MET 30 30 4994 1 . LEU 31 31 4994 1 . GLN 32 32 4994 1 . ALA 33 33 4994 1 . THR 34 34 4994 1 . GLY 35 35 4994 1 . GLU 36 36 4994 1 . THR 37 37 4994 1 . ILE 38 38 4994 1 . THR 39 39 4994 1 . GLU 40 40 4994 1 . ASP 41 41 4994 1 . ASP 42 42 4994 1 . ILE 43 43 4994 1 . GLU 44 44 4994 1 . GLU 45 45 4994 1 . LEU 46 46 4994 1 . MET 47 47 4994 1 . LYS 48 48 4994 1 . ASP 49 49 4994 1 . GLY 50 50 4994 1 . ASP 51 51 4994 1 . LYS 52 52 4994 1 . ASN 53 53 4994 1 . ASN 54 54 4994 1 . ASP 55 55 4994 1 . GLY 56 56 4994 1 . ARG 57 57 4994 1 . ILE 58 58 4994 1 . ASP 59 59 4994 1 . TYR 60 60 4994 1 . ASP 61 61 4994 1 . GLU 62 62 4994 1 . PHE 63 63 4994 1 . LEU 64 64 4994 1 . GLU 65 65 4994 1 . PHE 66 66 4994 1 . MET 67 67 4994 1 . LYS 68 68 4994 1 . GLY 69 69 4994 1 . VAL 70 70 4994 1 . GLU 71 71 4994 1 stop_ save_ save_EMD _Entity.Sf_category entity _Entity.Sf_framecode EMD _Entity.Entry_ID 4994 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'EMD 57033' _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_EMD _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; EMD 57033 is a calcium sensitizer synthesized by Merck KGaA corporation. it has chemical composition of C22 H23 N3 O4 S1. it is only marginally soluble in H2O but is quite stable. ; _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 'EMD 57033' abbreviation 4994 2 'EMD 57033' common 4994 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 . EMD . 4994 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 . EMD 1 1 4994 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 4994 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _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 'CALCIUM ION' BMRB 4994 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 4994 3 CA 'Three letter code' 4994 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 CA $chem_comp_CA 4994 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4994 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cCTnC . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart . . . . . . . . . . . . . . . . . 4994 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4994 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cCTnC . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 2 2 $EMD . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EMD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EMD _Chem_comp.Entry_ID 4994 _Chem_comp.ID EMD _Chem_comp.Provenance . _Chem_comp.Name 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code EMD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-04-20 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EMD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C22 H23 N3 O4 S' _Chem_comp.Formula_weight 425.501 _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 1IH0 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 10:47:19 2011 ; _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 CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 4994 EMD C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4994 EMD COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C SMILES_CANONICAL CACTVS 3.341 4994 EMD COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C SMILES CACTVS 3.341 4994 EMD InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1 InChI InChI 1.03 4994 EMD IZLRMTJLQCLMKF-CYBMUJFWSA-N InChIKey InChI 1.03 4994 EMD O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C SMILES ACDLabs 10.04 4994 EMD 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 (6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 4994 EMD (6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4994 EMD 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 S1 . S1 . . S . . N 0 . . . . no no . . . . 60.959 . 0.574 . 3.266 . 1.361 -1.329 6.206 1 . 4994 EMD C2 . C2 . . C . . N 0 . . . . no no . . . . 62.469 . 1.123 . 2.501 . 0.059 -0.556 7.110 2 . 4994 EMD O2 . O2 . . O . . N 0 . . . . no no . . . . 63.522 . 0.522 . 2.708 . 0.052 -0.600 8.326 3 . 4994 EMD N3 . N3 . . N . . N 0 . . . . no no . . . . 62.425 . 2.113 . 1.617 . -0.924 0.081 6.454 4 . 4994 EMD N4 . N4 . . N . . N 0 . . . . no no . . . . 61.273 . 2.749 . 1.208 . -0.978 0.161 5.068 5 . 4994 EMD C5 . C5 . . C . . N 0 . . . . no no . . . . 60.022 . 2.550 . 1.451 . 0.030 0.039 4.283 6 . 4994 EMD C6 . C6 . . C . . R 0 . . . . no no . . . . 59.635 . 1.301 . 2.271 . 1.425 -0.221 4.778 7 . 4994 EMD C7 . C7 . . C . . N 0 . . . . no no . . . . 59.103 . 0.212 . 1.339 . 2.071 1.103 5.188 8 . 4994 EMD C8 . C8 . . C . . N 0 . . . . yes no . . . . 58.989 . 3.699 . 1.174 . -0.191 0.155 2.830 9 . 4994 EMD C9 . C9 . . C . . N 0 . . . . yes no . . . . 58.273 . 4.261 . 2.239 . -1.474 0.391 2.335 10 . 4994 EMD C10 . C10 . . C . . N 0 . . . . yes no . . . . 57.347 . 5.292 . 2.003 . -1.684 0.501 0.973 11 . 4994 EMD C11 . C11 . . C . . N 0 . . . . yes no . . . . 57.148 . 5.749 . 0.677 . -0.612 0.371 0.099 12 . 4994 EMD C12 . C12 . . C . . N 0 . . . . yes no . . . . 57.867 . 5.183 . -0.383 . 0.668 0.140 0.590 13 . 4994 EMD C13 . C13 . . C . . N 0 . . . . yes no . . . . 58.789 . 4.159 . -0.134 . 0.883 0.028 1.945 14 . 4994 EMD N14 . N14 . . N . . N 0 . . . . no no . . . . 56.134 . 6.860 . 0.433 . -0.799 0.490 -1.282 15 . 4994 EMD C15 . C15 . . C . . N 0 . . . . no no . . . . 55.672 . 7.696 . 1.621 . -2.165 0.443 -1.822 16 . 4994 EMD C16 . C16 . . C . . N 0 . . . . no no . . . . 56.319 . 7.399 . 2.958 . -3.048 1.335 -0.939 17 . 4994 EMD C17 . C17 . . C . . N 0 . . . . no no . . . . 56.569 . 5.890 . 3.184 . -3.082 0.752 0.472 18 . 4994 EMD C18 . C18 . . C . . N 0 . . . . no no . . . . 55.607 . 7.148 . -0.822 . 0.257 0.638 -2.106 19 . 4994 EMD O18 . O18 . . O . . N 0 . . . . no no . . . . 55.938 . 6.509 . -1.820 . 1.274 1.166 -1.700 20 . 4994 EMD C19 . C19 . . C . . N 0 . . . . yes no . . . . 54.588 . 8.273 . -1.021 . 0.179 0.161 -3.500 21 . 4994 EMD C20 . C20 . . C . . N 0 . . . . yes no . . . . 54.924 . 9.393 . -1.793 . 1.197 0.473 -4.405 22 . 4994 EMD C21 . C21 . . C . . N 0 . . . . yes no . . . . 54.053 . 10.492 . -1.852 . 1.121 0.021 -5.708 23 . 4994 EMD O21 . O21 . . O . . N 0 . . . . no no . . . . 54.433 . 11.586 . -2.638 . 2.110 0.322 -6.591 24 . 4994 EMD C22 . C22 . . C . . N 0 . . . . yes no . . . . 52.860 . 10.472 . -1.149 . 0.026 -0.736 -6.120 25 . 4994 EMD O22 . O22 . . O . . N 0 . . . . no no . . . . 51.961 . 11.544 . -1.176 . -0.049 -1.176 -7.402 26 . 4994 EMD C23 . C23 . . C . . N 0 . . . . yes no . . . . 52.519 . 9.353 . -0.375 . -0.985 -1.046 -5.221 27 . 4994 EMD C24 . C24 . . C . . N 0 . . . . yes no . . . . 53.382 . 8.254 . -0.311 . -0.913 -0.602 -3.918 28 . 4994 EMD C25 . C25 . . C . . N 0 . . . . no no . . . . 55.792 . 11.861 . -3.063 . 3.072 1.107 -5.882 29 . 4994 EMD C26 . C26 . . C . . N 0 . . . . no no . . . . 51.040 . 11.867 . -0.104 . -1.265 -1.917 -7.514 30 . 4994 EMD H3 . H3 . . H . . N 0 . . . . no no . . . . 63.351 . 2.436 . 1.301 . -1.628 0.504 6.970 31 . 4994 EMD H6 . H6 . . H . . N 0 . . . . no no . . . . 58.836 . 1.586 . 2.940 . 2.014 -0.683 3.986 32 . 4994 EMD H71 . H71 . . H . . N 0 . . . . no no . . . . 58.635 . -0.565 . 1.924 . 3.082 0.918 5.550 33 . 4994 EMD H72 . H72 . . H . . N 0 . . . . no no . . . . 59.921 . -0.207 . 0.771 . 2.109 1.771 4.327 34 . 4994 EMD H73 . H73 . . H . . N 0 . . . . no no . . . . 58.377 . 0.640 . 0.663 . 1.480 1.565 5.980 35 . 4994 EMD H9 . H9 . . H . . N 0 . . . . no no . . . . 58.429 . 3.902 . 3.245 . -2.305 0.489 3.017 36 . 4994 EMD H12 . H12 . . H . . N 0 . . . . no no . . . . 57.715 . 5.537 . -1.391 . 1.497 0.043 -0.094 37 . 4994 EMD H13 . H13 . . H . . N 0 . . . . no no . . . . 59.342 . 3.725 . -0.954 . 1.878 -0.155 2.323 38 . 4994 EMD H151 . H151 . . H . . N 0 . . . . no no . . . . 54.608 . 7.562 . 1.742 . -2.170 0.816 -2.846 39 . 4994 EMD H152 . H152 . . H . . N 0 . . . . no no . . . . 55.847 . 8.741 . 1.405 . -2.536 -0.581 -1.799 40 . 4994 EMD H161 . H161 . . H . . N 0 . . . . no no . . . . 55.704 . 7.794 . 3.754 . -2.634 2.343 -0.909 41 . 4994 EMD H162 . H162 . . H . . N 0 . . . . no no . . . . 57.250 . 7.941 . 3.029 . -4.058 1.365 -1.346 42 . 4994 EMD H171 . H171 . . H . . N 0 . . . . no no . . . . 55.606 . 5.352 . 3.310 . -3.582 1.455 1.139 43 . 4994 EMD H172 . H172 . . H . . N 0 . . . . no no . . . . 57.134 . 5.731 . 4.126 . -3.635 -0.186 0.461 44 . 4994 EMD H20 . H20 . . H . . N 0 . . . . no no . . . . 55.853 . 9.416 . -2.344 . 2.042 1.064 -4.086 45 . 4994 EMD H23 . H23 . . H . . N 0 . . . . no no . . . . 51.589 . 9.339 . 0.172 . -1.829 -1.637 -5.543 46 . 4994 EMD H24 . H24 . . H . . N 0 . . . . no no . . . . 53.113 . 7.397 . 0.288 . -1.701 -0.844 -3.221 47 . 4994 EMD H251 . H251 . . H . . N 0 . . . . no no . . . . 56.494 . 11.329 . -2.439 . 3.888 1.374 -6.553 48 . 4994 EMD H252 . H252 . . H . . N 0 . . . . no no . . . . 55.999 . 12.919 . -2.994 . 2.596 2.014 -5.509 49 . 4994 EMD H253 . H253 . . H . . N 0 . . . . no no . . . . 55.935 . 11.547 . -4.087 . 3.464 0.531 -5.044 50 . 4994 EMD H261 . H261 . . H . . N 0 . . . . no no . . . . 51.400 . 12.718 . 0.455 . -1.370 -2.293 -8.532 51 . 4994 EMD H262 . H262 . . H . . N 0 . . . . no no . . . . 50.943 . 11.028 . 0.570 . -1.245 -2.756 -6.818 52 . 4994 EMD H263 . H263 . . H . . N 0 . . . . no no . . . . 50.067 . 12.103 . -0.505 . -2.109 -1.269 -7.277 53 . 4994 EMD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING S1 C2 no N 1 . 4994 EMD 2 . SING S1 C6 no N 2 . 4994 EMD 3 . DOUB C2 O2 no N 3 . 4994 EMD 4 . SING C2 N3 no N 4 . 4994 EMD 5 . SING N3 N4 no N 5 . 4994 EMD 6 . SING N3 H3 no N 6 . 4994 EMD 7 . DOUB N4 C5 no N 7 . 4994 EMD 8 . SING C5 C6 no N 8 . 4994 EMD 9 . SING C5 C8 no N 9 . 4994 EMD 10 . SING C6 C7 no N 10 . 4994 EMD 11 . SING C6 H6 no N 11 . 4994 EMD 12 . SING C7 H71 no N 12 . 4994 EMD 13 . SING C7 H72 no N 13 . 4994 EMD 14 . SING C7 H73 no N 14 . 4994 EMD 15 . DOUB C8 C9 yes N 15 . 4994 EMD 16 . SING C8 C13 yes N 16 . 4994 EMD 17 . SING C9 C10 yes N 17 . 4994 EMD 18 . SING C9 H9 no N 18 . 4994 EMD 19 . DOUB C10 C11 yes N 19 . 4994 EMD 20 . SING C10 C17 no N 20 . 4994 EMD 21 . SING C11 C12 yes N 21 . 4994 EMD 22 . SING C11 N14 no N 22 . 4994 EMD 23 . DOUB C12 C13 yes N 23 . 4994 EMD 24 . SING C12 H12 no N 24 . 4994 EMD 25 . SING C13 H13 no N 25 . 4994 EMD 26 . SING N14 C15 no N 26 . 4994 EMD 27 . SING N14 C18 no N 27 . 4994 EMD 28 . SING C15 C16 no N 28 . 4994 EMD 29 . SING C15 H151 no N 29 . 4994 EMD 30 . SING C15 H152 no N 30 . 4994 EMD 31 . SING C16 C17 no N 31 . 4994 EMD 32 . SING C16 H161 no N 32 . 4994 EMD 33 . SING C16 H162 no N 33 . 4994 EMD 34 . SING C17 H171 no N 34 . 4994 EMD 35 . SING C17 H172 no N 35 . 4994 EMD 36 . DOUB C18 O18 no N 36 . 4994 EMD 37 . SING C18 C19 no N 37 . 4994 EMD 38 . DOUB C19 C20 yes N 38 . 4994 EMD 39 . SING C19 C24 yes N 39 . 4994 EMD 40 . SING C20 C21 yes N 40 . 4994 EMD 41 . SING C20 H20 no N 41 . 4994 EMD 42 . SING C21 O21 no N 42 . 4994 EMD 43 . DOUB C21 C22 yes N 43 . 4994 EMD 44 . SING O21 C25 no N 44 . 4994 EMD 45 . SING C22 O22 no N 45 . 4994 EMD 46 . SING C22 C23 yes N 46 . 4994 EMD 47 . SING O22 C26 no N 47 . 4994 EMD 48 . DOUB C23 C24 yes N 48 . 4994 EMD 49 . SING C23 H23 no N 49 . 4994 EMD 50 . SING C24 H24 no N 50 . 4994 EMD 51 . SING C25 H251 no N 51 . 4994 EMD 52 . SING C25 H252 no N 52 . 4994 EMD 53 . SING C25 H253 no N 53 . 4994 EMD 54 . SING C26 H261 no N 54 . 4994 EMD 55 . SING C26 H262 no N 55 . 4994 EMD 56 . SING C26 H263 no N 56 . 4994 EMD stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4994 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/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 Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4994 CA [Ca++] SMILES CACTVS 3.341 4994 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4994 CA [Ca+2] SMILES ACDLabs 10.04 4994 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4994 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4994 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4994 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4994 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4994 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4994 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4994 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'C-domain of human Cardiac Troponin C' '[U-95% 13C; U-95% 15N]' . . 1 $cCTnC . . 1.0 . . mM . . . . 4994 1 2 'EMD 57033' . . . 2 $EMD . . 1.0 . . mM . . . . 4994 1 3 CaCl2 . . . . . . . 5.0 . . mM . . . . 4994 1 4 H2O . . . . . . . 90 . . % . . . . 4994 1 5 D2O . . . . . . . 10 . . % . . . . 4994 1 stop_ save_ ####################### # Sample conditions # ####################### save_Coniditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Coniditions_1 _Sample_condition_list.Entry_ID 4994 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 4994 1 pH 6.7 0.1 n/a 4994 1 temperature 303 1 K 4994 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4994 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra collection' 4994 1 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4994 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing' 4994 2 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 4994 _Software.ID 3 _Software.Name NMRView _Software.Version 4.1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak assignments' 4994 3 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 4994 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4994 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4994 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 500 . . . 4994 1 2 NMR_spectrometer_2 Varian UNITY . 600 . . . 4994 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4994 _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-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 2 '3D 1H-1H-13C HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 3 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 4 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 5 '3D 1H-1H-15N/13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 6 '3D 1H-13C-15N HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 7 '3D 1H-13C-15N CACBCONNH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4994 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-1H-13C HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-1H-15N/13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C-15N HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4994 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C-15N CACBCONNH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4994 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 43.0 . indirect 0.25146 . . . . . . . . . 4994 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4994 1 N 15 DSS 'methyl protons' . . . . ppm 118.0 . indirect 0.10134 . . . . . . . . . 4994 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4994 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Coniditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4994 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 45.3 0.5 . 1 . . . . . . . . 4994 1 2 . 1 1 1 1 GLY HA2 H 1 4.10 0.02 . 2 . . . . . . . . 4994 1 3 . 1 1 1 1 GLY HA3 H 1 4.00 0.02 . 2 . . . . . . . . 4994 1 4 . 1 1 2 2 LYS N N 15 120.5 0.5 . 1 . . . . . . . . 4994 1 5 . 1 1 2 2 LYS H H 1 8.34 0.02 . 1 . . . . . . . . 4994 1 6 . 1 1 2 2 LYS CA C 13 55.8 0.5 . 1 . . . . . . . . 4994 1 7 . 1 1 2 2 LYS HA H 1 4.49 0.02 . 1 . . . . . . . . 4994 1 8 . 1 1 2 2 LYS CB C 13 34.1 0.5 . 1 . . . . . . . . 4994 1 9 . 1 1 2 2 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 10 . 1 1 2 2 LYS HB2 H 1 1.70 0.02 . 1 . . . . . . . . 4994 1 11 . 1 1 2 2 LYS CG C 13 25.3 0.5 . 1 . . . . . . . . 4994 1 12 . 1 1 2 2 LYS HG2 H 1 1.50 0.02 . 1 . . . . . . . . 4994 1 13 . 1 1 2 2 LYS HG3 H 1 1.50 0.02 . 1 . . . . . . . . 4994 1 14 . 1 1 2 2 LYS CD C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 15 . 1 1 2 2 LYS HD2 H 1 1.63 0.02 . 1 . . . . . . . . 4994 1 16 . 1 1 2 2 LYS HD3 H 1 1.63 0.02 . 1 . . . . . . . . 4994 1 17 . 1 1 2 2 LYS CE C 13 42.3 0.5 . 1 . . . . . . . . 4994 1 18 . 1 1 2 2 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . 4994 1 19 . 1 1 2 2 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . 4994 1 20 . 1 1 3 3 SER N N 15 117.4 0.5 . 1 . . . . . . . . 4994 1 21 . 1 1 3 3 SER H H 1 8.70 0.02 . 1 . . . . . . . . 4994 1 22 . 1 1 3 3 SER CA C 13 57.8 0.5 . 1 . . . . . . . . 4994 1 23 . 1 1 3 3 SER HA H 1 4.52 0.02 . 1 . . . . . . . . 4994 1 24 . 1 1 3 3 SER CB C 13 65.0 0.5 . 1 . . . . . . . . 4994 1 25 . 1 1 3 3 SER HB2 H 1 4.37 0.02 . 1 . . . . . . . . 4994 1 26 . 1 1 3 3 SER HB3 H 1 4.09 0.02 . 1 . . . . . . . . 4994 1 27 . 1 1 4 4 GLU N N 15 122.1 0.5 . 1 . . . . . . . . 4994 1 28 . 1 1 4 4 GLU H H 1 8.99 0.02 . 1 . . . . . . . . 4994 1 29 . 1 1 4 4 GLU CA C 13 60.2 0.5 . 1 . . . . . . . . 4994 1 30 . 1 1 4 4 GLU HA H 1 4.00 0.02 . 1 . . . . . . . . 4994 1 31 . 1 1 4 4 GLU CB C 13 29.2 0.5 . 1 . . . . . . . . 4994 1 32 . 1 1 4 4 GLU HB2 H 1 2.12 0.02 . 1 . . . . . . . . 4994 1 33 . 1 1 4 4 GLU HB3 H 1 2.12 0.02 . 1 . . . . . . . . 4994 1 34 . 1 1 4 4 GLU CG C 13 36.9 0.5 . 1 . . . . . . . . 4994 1 35 . 1 1 4 4 GLU HG2 H 1 2.42 0.02 . 1 . . . . . . . . 4994 1 36 . 1 1 4 4 GLU HG3 H 1 2.42 0.02 . 1 . . . . . . . . 4994 1 37 . 1 1 5 5 GLU N N 15 119.3 0.5 . 1 . . . . . . . . 4994 1 38 . 1 1 5 5 GLU H H 1 8.69 0.02 . 1 . . . . . . . . 4994 1 39 . 1 1 5 5 GLU CA C 13 60.0 0.5 . 1 . . . . . . . . 4994 1 40 . 1 1 5 5 GLU HA H 1 4.10 0.02 . 1 . . . . . . . . 4994 1 41 . 1 1 5 5 GLU CB C 13 29.3 0.5 . 1 . . . . . . . . 4994 1 42 . 1 1 5 5 GLU HB2 H 1 2.03 0.02 . 1 . . . . . . . . 4994 1 43 . 1 1 5 5 GLU HB3 H 1 2.03 0.02 . 1 . . . . . . . . 4994 1 44 . 1 1 5 5 GLU CG C 13 36.7 0.5 . 1 . . . . . . . . 4994 1 45 . 1 1 5 5 GLU HG2 H 1 2.37 0.02 . 1 . . . . . . . . 4994 1 46 . 1 1 5 5 GLU HG3 H 1 2.37 0.02 . 1 . . . . . . . . 4994 1 47 . 1 1 6 6 GLU N N 15 119.8 0.5 . 1 . . . . . . . . 4994 1 48 . 1 1 6 6 GLU H H 1 7.83 0.02 . 1 . . . . . . . . 4994 1 49 . 1 1 6 6 GLU CA C 13 59.0 0.5 . 1 . . . . . . . . 4994 1 50 . 1 1 6 6 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 4994 1 51 . 1 1 6 6 GLU CB C 13 30.4 0.5 . 1 . . . . . . . . 4994 1 52 . 1 1 6 6 GLU HB2 H 1 2.35 0.02 . 1 . . . . . . . . 4994 1 53 . 1 1 6 6 GLU HB3 H 1 2.08 0.02 . 1 . . . . . . . . 4994 1 54 . 1 1 6 6 GLU CG C 13 37.4 0.5 . 1 . . . . . . . . 4994 1 55 . 1 1 6 6 GLU HG2 H 1 2.41 0.02 . 2 . . . . . . . . 4994 1 56 . 1 1 6 6 GLU HG3 H 1 2.36 0.02 . 2 . . . . . . . . 4994 1 57 . 1 1 7 7 LEU N N 15 120.8 0.5 . 1 . . . . . . . . 4994 1 58 . 1 1 7 7 LEU H H 1 8.51 0.02 . 1 . . . . . . . . 4994 1 59 . 1 1 7 7 LEU CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 60 . 1 1 7 7 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 4994 1 61 . 1 1 7 7 LEU CB C 13 41.9 0.5 . 1 . . . . . . . . 4994 1 62 . 1 1 7 7 LEU HB3 H 1 2.17 0.02 . 1 . . . . . . . . 4994 1 63 . 1 1 7 7 LEU HB2 H 1 1.54 0.02 . 1 . . . . . . . . 4994 1 64 . 1 1 7 7 LEU CG C 13 27.0 0.5 . 1 . . . . . . . . 4994 1 65 . 1 1 7 7 LEU HG H 1 1.84 0.02 . 1 . . . . . . . . 4994 1 66 . 1 1 7 7 LEU CD2 C 13 23.8 0.5 . 1 . . . . . . . . 4994 1 67 . 1 1 7 7 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 68 . 1 1 7 7 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 69 . 1 1 7 7 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 70 . 1 1 7 7 LEU CD1 C 13 26.2 0.5 . 1 . . . . . . . . 4994 1 71 . 1 1 7 7 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 72 . 1 1 7 7 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 73 . 1 1 7 7 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 74 . 1 1 8 8 SER N N 15 116.2 0.5 . 1 . . . . . . . . 4994 1 75 . 1 1 8 8 SER H H 1 8.72 0.02 . 1 . . . . . . . . 4994 1 76 . 1 1 8 8 SER CA C 13 62.4 0.5 . 1 . . . . . . . . 4994 1 77 . 1 1 8 8 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4994 1 78 . 1 1 8 8 SER CB C 13 62.8 0.5 . 1 . . . . . . . . 4994 1 79 . 1 1 8 8 SER HB2 H 1 4.14 0.02 . 1 . . . . . . . . 4994 1 80 . 1 1 8 8 SER HB3 H 1 4.14 0.02 . 1 . . . . . . . . 4994 1 81 . 1 1 9 9 ASP N N 15 121.7 0.5 . 1 . . . . . . . . 4994 1 82 . 1 1 9 9 ASP H H 1 7.88 0.02 . 1 . . . . . . . . 4994 1 83 . 1 1 9 9 ASP CA C 13 57.3 0.5 . 1 . . . . . . . . 4994 1 84 . 1 1 9 9 ASP HA H 1 4.48 0.02 . 1 . . . . . . . . 4994 1 85 . 1 1 9 9 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 4994 1 86 . 1 1 9 9 ASP HB2 H 1 2.89 0.02 . 1 . . . . . . . . 4994 1 87 . 1 1 9 9 ASP HB3 H 1 2.68 0.02 . 1 . . . . . . . . 4994 1 88 . 1 1 10 10 LEU N N 15 121.6 0.5 . 1 . . . . . . . . 4994 1 89 . 1 1 10 10 LEU H H 1 8.10 0.02 . 1 . . . . . . . . 4994 1 90 . 1 1 10 10 LEU CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 91 . 1 1 10 10 LEU HA H 1 4.27 0.02 . 1 . . . . . . . . 4994 1 92 . 1 1 10 10 LEU CB C 13 42.8 0.5 . 1 . . . . . . . . 4994 1 93 . 1 1 10 10 LEU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 4994 1 94 . 1 1 10 10 LEU HB3 H 1 2.14 0.02 . 1 . . . . . . . . 4994 1 95 . 1 1 10 10 LEU CG C 13 27.4 0.5 . 1 . . . . . . . . 4994 1 96 . 1 1 10 10 LEU HG H 1 2.06 0.02 . 1 . . . . . . . . 4994 1 97 . 1 1 10 10 LEU CD1 C 13 24.6 0.5 . 1 . . . . . . . . 4994 1 98 . 1 1 10 10 LEU HD11 H 1 1.17 0.02 . 1 . . . . . . . . 4994 1 99 . 1 1 10 10 LEU HD12 H 1 1.17 0.02 . 1 . . . . . . . . 4994 1 100 . 1 1 10 10 LEU HD13 H 1 1.17 0.02 . 1 . . . . . . . . 4994 1 101 . 1 1 10 10 LEU CD2 C 13 25.3 0.5 . 1 . . . . . . . . 4994 1 102 . 1 1 10 10 LEU HD21 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 103 . 1 1 10 10 LEU HD22 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 104 . 1 1 10 10 LEU HD23 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 105 . 1 1 11 11 PHE N N 15 120.0 0.5 . 1 . . . . . . . . 4994 1 106 . 1 1 11 11 PHE H H 1 8.54 0.02 . 1 . . . . . . . . 4994 1 107 . 1 1 11 11 PHE CA C 13 62.3 0.5 . 1 . . . . . . . . 4994 1 108 . 1 1 11 11 PHE HA H 1 3.31 0.02 . 1 . . . . . . . . 4994 1 109 . 1 1 11 11 PHE CB C 13 39.2 0.5 . 1 . . . . . . . . 4994 1 110 . 1 1 11 11 PHE HB3 H 1 3.15 0.02 . 1 . . . . . . . . 4994 1 111 . 1 1 11 11 PHE HB2 H 1 2.68 0.02 . 1 . . . . . . . . 4994 1 112 . 1 1 11 11 PHE HD1 H 1 6.40 0.02 . 3 . . . . . . . . 4994 1 113 . 1 1 11 11 PHE HE1 H 1 6.94 0.02 . 1 . . . . . . . . 4994 1 114 . 1 1 11 11 PHE HZ H 1 7.13 0.02 . 1 . . . . . . . . 4994 1 115 . 1 1 11 11 PHE HE2 H 1 6.94 0.02 . 1 . . . . . . . . 4994 1 116 . 1 1 11 11 PHE HD2 H 1 6.37 0.02 . 3 . . . . . . . . 4994 1 117 . 1 1 12 12 ARG N N 15 115.0 0.5 . 1 . . . . . . . . 4994 1 118 . 1 1 12 12 ARG H H 1 7.83 0.02 . 1 . . . . . . . . 4994 1 119 . 1 1 12 12 ARG CA C 13 59.0 0.5 . 1 . . . . . . . . 4994 1 120 . 1 1 12 12 ARG HA H 1 3.96 0.02 . 1 . . . . . . . . 4994 1 121 . 1 1 12 12 ARG CB C 13 30.3 0.5 . 1 . . . . . . . . 4994 1 122 . 1 1 12 12 ARG HB2 H 1 2.00 0.02 . 2 . . . . . . . . 4994 1 123 . 1 1 12 12 ARG HB3 H 1 1.93 0.02 . 2 . . . . . . . . 4994 1 124 . 1 1 12 12 ARG CG C 13 28.2 0.5 . 1 . . . . . . . . 4994 1 125 . 1 1 12 12 ARG HG2 H 1 1.96 0.02 . 2 . . . . . . . . 4994 1 126 . 1 1 12 12 ARG HG3 H 1 1.75 0.02 . 2 . . . . . . . . 4994 1 127 . 1 1 12 12 ARG CD C 13 43.5 0.5 . 1 . . . . . . . . 4994 1 128 . 1 1 12 12 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 4994 1 129 . 1 1 12 12 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 4994 1 130 . 1 1 13 13 MET N N 15 117.4 0.5 . 1 . . . . . . . . 4994 1 131 . 1 1 13 13 MET H H 1 7.78 0.02 . 1 . . . . . . . . 4994 1 132 . 1 1 13 13 MET CA C 13 58.0 0.5 . 1 . . . . . . . . 4994 1 133 . 1 1 13 13 MET HA H 1 3.95 0.02 . 1 . . . . . . . . 4994 1 134 . 1 1 13 13 MET CB C 13 32.6 0.5 . 1 . . . . . . . . 4994 1 135 . 1 1 13 13 MET HB3 H 1 2.14 0.02 . 1 . . . . . . . . 4994 1 136 . 1 1 13 13 MET HB2 H 1 1.94 0.02 . 1 . . . . . . . . 4994 1 137 . 1 1 13 13 MET CG C 13 31.7 0.5 . 1 . . . . . . . . 4994 1 138 . 1 1 13 13 MET HG2 H 1 2.39 0.02 . 2 . . . . . . . . 4994 1 139 . 1 1 13 13 MET HG3 H 1 2.17 0.02 . 2 . . . . . . . . 4994 1 140 . 1 1 13 13 MET HE1 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 141 . 1 1 13 13 MET HE2 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 142 . 1 1 13 13 MET HE3 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 143 . 1 1 14 14 PHE N N 15 114.9 0.5 . 1 . . . . . . . . 4994 1 144 . 1 1 14 14 PHE H H 1 7.45 0.02 . 1 . . . . . . . . 4994 1 145 . 1 1 14 14 PHE CA C 13 60.0 0.5 . 1 . . . . . . . . 4994 1 146 . 1 1 14 14 PHE HA H 1 4.33 0.02 . 1 . . . . . . . . 4994 1 147 . 1 1 14 14 PHE CB C 13 40.1 0.5 . 1 . . . . . . . . 4994 1 148 . 1 1 14 14 PHE HB3 H 1 2.89 0.02 . 1 . . . . . . . . 4994 1 149 . 1 1 14 14 PHE HB2 H 1 2.64 0.02 . 1 . . . . . . . . 4994 1 150 . 1 1 14 14 PHE HD1 H 1 7.17 0.02 . 1 . . . . . . . . 4994 1 151 . 1 1 14 14 PHE HE1 H 1 7.31 0.02 . 1 . . . . . . . . 4994 1 152 . 1 1 14 14 PHE HZ H 1 7.47 0.02 . 1 . . . . . . . . 4994 1 153 . 1 1 14 14 PHE HE2 H 1 7.31 0.02 . 1 . . . . . . . . 4994 1 154 . 1 1 14 14 PHE HD2 H 1 7.17 0.02 . 1 . . . . . . . . 4994 1 155 . 1 1 15 15 ASP N N 15 119.4 0.5 . 1 . . . . . . . . 4994 1 156 . 1 1 15 15 ASP H H 1 7.75 0.02 . 1 . . . . . . . . 4994 1 157 . 1 1 15 15 ASP CA C 13 52.4 0.5 . 1 . . . . . . . . 4994 1 158 . 1 1 15 15 ASP HA H 1 4.51 0.02 . 1 . . . . . . . . 4994 1 159 . 1 1 15 15 ASP CB C 13 38.2 0.5 . 1 . . . . . . . . 4994 1 160 . 1 1 15 15 ASP HB2 H 1 2.48 0.02 . 2 . . . . . . . . 4994 1 161 . 1 1 15 15 ASP HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4994 1 162 . 1 1 16 16 LYS N N 15 126.0 0.5 . 1 . . . . . . . . 4994 1 163 . 1 1 16 16 LYS H H 1 7.61 0.02 . 1 . . . . . . . . 4994 1 164 . 1 1 16 16 LYS CA C 13 58.6 0.5 . 1 . . . . . . . . 4994 1 165 . 1 1 16 16 LYS HA H 1 3.98 0.02 . 1 . . . . . . . . 4994 1 166 . 1 1 16 16 LYS CB C 13 32.9 0.5 . 1 . . . . . . . . 4994 1 167 . 1 1 16 16 LYS HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4994 1 168 . 1 1 16 16 LYS HB3 H 1 1.91 0.02 . 1 . . . . . . . . 4994 1 169 . 1 1 16 16 LYS CG C 13 24.6 0.5 . 1 . . . . . . . . 4994 1 170 . 1 1 16 16 LYS HG2 H 1 1.60 0.02 . 2 . . . . . . . . 4994 1 171 . 1 1 16 16 LYS HG3 H 1 1.57 0.02 . 2 . . . . . . . . 4994 1 172 . 1 1 16 16 LYS CD C 13 28.6 0.5 . 1 . . . . . . . . 4994 1 173 . 1 1 16 16 LYS HD2 H 1 1.76 0.02 . 1 . . . . . . . . 4994 1 174 . 1 1 16 16 LYS HD3 H 1 1.76 0.02 . 1 . . . . . . . . 4994 1 175 . 1 1 16 16 LYS CE C 13 42.3 0.5 . 1 . . . . . . . . 4994 1 176 . 1 1 16 16 LYS HE2 H 1 3.08 0.02 . 1 . . . . . . . . 4994 1 177 . 1 1 16 16 LYS HE3 H 1 3.08 0.02 . 1 . . . . . . . . 4994 1 178 . 1 1 17 17 ASN N N 15 113.2 0.5 . 1 . . . . . . . . 4994 1 179 . 1 1 17 17 ASN H H 1 7.95 0.02 . 1 . . . . . . . . 4994 1 180 . 1 1 17 17 ASN CA C 13 51.7 0.5 . 1 . . . . . . . . 4994 1 181 . 1 1 17 17 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 4994 1 182 . 1 1 17 17 ASN CB C 13 36.6 0.5 . 1 . . . . . . . . 4994 1 183 . 1 1 17 17 ASN HB2 H 1 3.30 0.02 . 1 . . . . . . . . 4994 1 184 . 1 1 17 17 ASN HB3 H 1 2.86 0.02 . 1 . . . . . . . . 4994 1 185 . 1 1 17 17 ASN ND2 N 15 112.5 0.5 . 1 . . . . . . . . 4994 1 186 . 1 1 17 17 ASN HD21 H 1 7.86 0.02 . 2 . . . . . . . . 4994 1 187 . 1 1 17 17 ASN HD22 H 1 6.69 0.02 . 2 . . . . . . . . 4994 1 188 . 1 1 18 18 ALA N N 15 121.7 0.5 . 1 . . . . . . . . 4994 1 189 . 1 1 18 18 ALA H H 1 7.84 0.02 . 1 . . . . . . . . 4994 1 190 . 1 1 18 18 ALA CA C 13 52.9 0.5 . 1 . . . . . . . . 4994 1 191 . 1 1 18 18 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . 4994 1 192 . 1 1 18 18 ALA CB C 13 17.0 0.5 . 1 . . . . . . . . 4994 1 193 . 1 1 18 18 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . 4994 1 194 . 1 1 18 18 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . 4994 1 195 . 1 1 18 18 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . 4994 1 196 . 1 1 19 19 ASP N N 15 117.9 0.5 . 1 . . . . . . . . 4994 1 197 . 1 1 19 19 ASP H H 1 8.47 0.02 . 1 . . . . . . . . 4994 1 198 . 1 1 19 19 ASP CA C 13 53.1 0.5 . 1 . . . . . . . . 4994 1 199 . 1 1 19 19 ASP HA H 1 4.72 0.02 . 1 . . . . . . . . 4994 1 200 . 1 1 19 19 ASP CB C 13 41.0 0.5 . 1 . . . . . . . . 4994 1 201 . 1 1 19 19 ASP HB2 H 1 3.21 0.02 . 1 . . . . . . . . 4994 1 202 . 1 1 19 19 ASP HB3 H 1 2.45 0.02 . 1 . . . . . . . . 4994 1 203 . 1 1 20 20 GLY N N 15 112.1 0.5 . 1 . . . . . . . . 4994 1 204 . 1 1 20 20 GLY H H 1 10.35 0.02 . 1 . . . . . . . . 4994 1 205 . 1 1 20 20 GLY CA C 13 45.0 0.5 . 1 . . . . . . . . 4994 1 206 . 1 1 20 20 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 4994 1 207 . 1 1 20 20 GLY HA3 H 1 3.47 0.02 . 2 . . . . . . . . 4994 1 208 . 1 1 21 21 TYR N N 15 115.8 0.5 . 1 . . . . . . . . 4994 1 209 . 1 1 21 21 TYR H H 1 8.03 0.02 . 1 . . . . . . . . 4994 1 210 . 1 1 21 21 TYR CA C 13 55.7 0.5 . 1 . . . . . . . . 4994 1 211 . 1 1 21 21 TYR HA H 1 5.33 0.02 . 1 . . . . . . . . 4994 1 212 . 1 1 21 21 TYR CB C 13 42.9 0.5 . 1 . . . . . . . . 4994 1 213 . 1 1 21 21 TYR HB2 H 1 2.71 0.02 . 1 . . . . . . . . 4994 1 214 . 1 1 21 21 TYR HB3 H 1 2.56 0.02 . 1 . . . . . . . . 4994 1 215 . 1 1 21 21 TYR HD1 H 1 6.73 0.02 . 1 . . . . . . . . 4994 1 216 . 1 1 21 21 TYR HE1 H 1 6.84 0.02 . 1 . . . . . . . . 4994 1 217 . 1 1 21 21 TYR HE2 H 1 6.84 0.02 . 1 . . . . . . . . 4994 1 218 . 1 1 21 21 TYR HD2 H 1 6.73 0.02 . 1 . . . . . . . . 4994 1 219 . 1 1 22 22 ILE N N 15 126.0 0.5 . 1 . . . . . . . . 4994 1 220 . 1 1 22 22 ILE H H 1 9.98 0.02 . 1 . . . . . . . . 4994 1 221 . 1 1 22 22 ILE CA C 13 59.9 0.5 . 1 . . . . . . . . 4994 1 222 . 1 1 22 22 ILE HA H 1 4.86 0.02 . 1 . . . . . . . . 4994 1 223 . 1 1 22 22 ILE CB C 13 38.6 0.5 . 1 . . . . . . . . 4994 1 224 . 1 1 22 22 ILE HB H 1 1.78 0.02 . 1 . . . . . . . . 4994 1 225 . 1 1 22 22 ILE CG1 C 13 27.3 0.5 . 1 . . . . . . . . 4994 1 226 . 1 1 22 22 ILE HG12 H 1 1.01 0.02 . 1 . . . . . . . . 4994 1 227 . 1 1 22 22 ILE HG13 H 1 0.41 0.02 . 1 . . . . . . . . 4994 1 228 . 1 1 22 22 ILE CD1 C 13 14.2 0.5 . 1 . . . . . . . . 4994 1 229 . 1 1 22 22 ILE HD11 H 1 0.27 0.02 . 1 . . . . . . . . 4994 1 230 . 1 1 22 22 ILE HD12 H 1 0.27 0.02 . 1 . . . . . . . . 4994 1 231 . 1 1 22 22 ILE HD13 H 1 0.27 0.02 . 1 . . . . . . . . 4994 1 232 . 1 1 22 22 ILE CG2 C 13 17.4 0.5 . 1 . . . . . . . . 4994 1 233 . 1 1 22 22 ILE HG21 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 234 . 1 1 22 22 ILE HG22 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 235 . 1 1 22 22 ILE HG23 H 1 0.82 0.02 . 1 . . . . . . . . 4994 1 236 . 1 1 23 23 ASP N N 15 128.4 0.5 . 1 . . . . . . . . 4994 1 237 . 1 1 23 23 ASP H H 1 8.85 0.02 . 1 . . . . . . . . 4994 1 238 . 1 1 23 23 ASP CA C 13 51.9 0.5 . 1 . . . . . . . . 4994 1 239 . 1 1 23 23 ASP HA H 1 4.92 0.02 . 1 . . . . . . . . 4994 1 240 . 1 1 23 23 ASP CB C 13 42.1 0.5 . 1 . . . . . . . . 4994 1 241 . 1 1 23 23 ASP HB2 H 1 3.32 0.02 . 1 . . . . . . . . 4994 1 242 . 1 1 23 23 ASP HB3 H 1 2.50 0.02 . 1 . . . . . . . . 4994 1 243 . 1 1 24 24 LEU N N 15 118.6 0.5 . 1 . . . . . . . . 4994 1 244 . 1 1 24 24 LEU H H 1 8.56 0.02 . 1 . . . . . . . . 4994 1 245 . 1 1 24 24 LEU CA C 13 58.8 0.5 . 1 . . . . . . . . 4994 1 246 . 1 1 24 24 LEU HA H 1 3.96 0.02 . 1 . . . . . . . . 4994 1 247 . 1 1 24 24 LEU CB C 13 42.1 0.5 . 1 . . . . . . . . 4994 1 248 . 1 1 24 24 LEU HB2 H 1 1.77 0.02 . 1 . . . . . . . . 4994 1 249 . 1 1 24 24 LEU HB3 H 1 1.67 0.02 . 1 . . . . . . . . 4994 1 250 . 1 1 24 24 LEU CG C 13 27.3 0.5 . 1 . . . . . . . . 4994 1 251 . 1 1 24 24 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 4994 1 252 . 1 1 24 24 LEU CD2 C 13 25.3 0.5 . 1 . . . . . . . . 4994 1 253 . 1 1 24 24 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 254 . 1 1 24 24 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 255 . 1 1 24 24 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 256 . 1 1 24 24 LEU CD1 C 13 24.2 0.5 . 1 . . . . . . . . 4994 1 257 . 1 1 24 24 LEU HD11 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 258 . 1 1 24 24 LEU HD12 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 259 . 1 1 24 24 LEU HD13 H 1 0.96 0.02 . 1 . . . . . . . . 4994 1 260 . 1 1 25 25 GLU N N 15 118.1 0.5 . 1 . . . . . . . . 4994 1 261 . 1 1 25 25 GLU H H 1 7.92 0.02 . 1 . . . . . . . . 4994 1 262 . 1 1 25 25 GLU CA C 13 57.7 0.5 . 1 . . . . . . . . 4994 1 263 . 1 1 25 25 GLU HA H 1 4.36 0.02 . 1 . . . . . . . . 4994 1 264 . 1 1 25 25 GLU CB C 13 40.6 0.5 . 1 . . . . . . . . 4994 1 265 . 1 1 25 25 GLU HB2 H 1 2.79 0.02 . 1 . . . . . . . . 4994 1 266 . 1 1 25 25 GLU HB3 H 1 2.64 0.02 . 1 . . . . . . . . 4994 1 267 . 1 1 26 26 GLU N N 15 121.0 0.5 . 1 . . . . . . . . 4994 1 268 . 1 1 26 26 GLU H H 1 8.52 0.02 . 1 . . . . . . . . 4994 1 269 . 1 1 26 26 GLU CA C 13 58.7 0.5 . 1 . . . . . . . . 4994 1 270 . 1 1 26 26 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 4994 1 271 . 1 1 26 26 GLU CB C 13 30.1 0.5 . 1 . . . . . . . . 4994 1 272 . 1 1 26 26 GLU HB2 H 1 2.44 0.02 . 1 . . . . . . . . 4994 1 273 . 1 1 26 26 GLU HB3 H 1 2.35 0.02 . 1 . . . . . . . . 4994 1 274 . 1 1 26 26 GLU CG C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 275 . 1 1 26 26 GLU HG2 H 1 2.18 0.02 . 1 . . . . . . . . 4994 1 276 . 1 1 26 26 GLU HG3 H 1 2.18 0.02 . 1 . . . . . . . . 4994 1 277 . 1 1 27 27 LEU N N 15 122.4 0.5 . 1 . . . . . . . . 4994 1 278 . 1 1 27 27 LEU H H 1 8.77 0.02 . 1 . . . . . . . . 4994 1 279 . 1 1 27 27 LEU CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 280 . 1 1 27 27 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 4994 1 281 . 1 1 27 27 LEU CB C 13 42.1 0.5 . 1 . . . . . . . . 4994 1 282 . 1 1 27 27 LEU HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4994 1 283 . 1 1 27 27 LEU HB2 H 1 1.46 0.02 . 1 . . . . . . . . 4994 1 284 . 1 1 27 27 LEU CG C 13 26.9 0.5 . 1 . . . . . . . . 4994 1 285 . 1 1 27 27 LEU HG H 1 1.51 0.02 . 1 . . . . . . . . 4994 1 286 . 1 1 27 27 LEU CD2 C 13 26.4 0.5 . 1 . . . . . . . . 4994 1 287 . 1 1 27 27 LEU HD21 H 1 0.77 0.02 . 1 . . . . . . . . 4994 1 288 . 1 1 27 27 LEU HD22 H 1 0.77 0.02 . 1 . . . . . . . . 4994 1 289 . 1 1 27 27 LEU HD23 H 1 0.77 0.02 . 1 . . . . . . . . 4994 1 290 . 1 1 27 27 LEU CD1 C 13 24.3 0.5 . 1 . . . . . . . . 4994 1 291 . 1 1 27 27 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 4994 1 292 . 1 1 27 27 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 4994 1 293 . 1 1 27 27 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 4994 1 294 . 1 1 28 28 LYS N N 15 117.9 0.5 . 1 . . . . . . . . 4994 1 295 . 1 1 28 28 LYS H H 1 8.17 0.02 . 1 . . . . . . . . 4994 1 296 . 1 1 28 28 LYS CA C 13 60.6 0.5 . 1 . . . . . . . . 4994 1 297 . 1 1 28 28 LYS HA H 1 3.80 0.02 . 1 . . . . . . . . 4994 1 298 . 1 1 28 28 LYS CB C 13 32.5 0.5 . 1 . . . . . . . . 4994 1 299 . 1 1 28 28 LYS HB2 H 1 2.01 0.02 . 1 . . . . . . . . 4994 1 300 . 1 1 28 28 LYS HB3 H 1 2.01 0.02 . 1 . . . . . . . . 4994 1 301 . 1 1 28 28 LYS CG C 13 26.3 0.5 . 1 . . . . . . . . 4994 1 302 . 1 1 28 28 LYS HG2 H 1 1.65 0.02 . 2 . . . . . . . . 4994 1 303 . 1 1 28 28 LYS HG3 H 1 1.34 0.02 . 2 . . . . . . . . 4994 1 304 . 1 1 28 28 LYS CD C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 305 . 1 1 28 28 LYS HD2 H 1 1.77 0.02 . 1 . . . . . . . . 4994 1 306 . 1 1 28 28 LYS HD3 H 1 1.77 0.02 . 1 . . . . . . . . 4994 1 307 . 1 1 28 28 LYS CE C 13 42.1 0.5 . 1 . . . . . . . . 4994 1 308 . 1 1 28 28 LYS HE2 H 1 2.93 0.02 . 2 . . . . . . . . 4994 1 309 . 1 1 28 28 LYS HE3 H 1 2.87 0.02 . 2 . . . . . . . . 4994 1 310 . 1 1 29 29 ILE N N 15 118.2 0.5 . 1 . . . . . . . . 4994 1 311 . 1 1 29 29 ILE H H 1 7.76 0.02 . 1 . . . . . . . . 4994 1 312 . 1 1 29 29 ILE CA C 13 64.6 0.5 . 1 . . . . . . . . 4994 1 313 . 1 1 29 29 ILE HA H 1 3.79 0.02 . 1 . . . . . . . . 4994 1 314 . 1 1 29 29 ILE CB C 13 38.2 0.5 . 1 . . . . . . . . 4994 1 315 . 1 1 29 29 ILE HB H 1 1.99 0.02 . 1 . . . . . . . . 4994 1 316 . 1 1 29 29 ILE CG1 C 13 29.1 0.5 . 1 . . . . . . . . 4994 1 317 . 1 1 29 29 ILE HG12 H 1 1.74 0.02 . 1 . . . . . . . . 4994 1 318 . 1 1 29 29 ILE HG13 H 1 1.29 0.02 . 1 . . . . . . . . 4994 1 319 . 1 1 29 29 ILE CD1 C 13 13.0 0.5 . 1 . . . . . . . . 4994 1 320 . 1 1 29 29 ILE HD11 H 1 0.91 0.02 . 1 . . . . . . . . 4994 1 321 . 1 1 29 29 ILE HD12 H 1 0.91 0.02 . 1 . . . . . . . . 4994 1 322 . 1 1 29 29 ILE HD13 H 1 0.91 0.02 . 1 . . . . . . . . 4994 1 323 . 1 1 29 29 ILE CG2 C 13 17.6 0.5 . 1 . . . . . . . . 4994 1 324 . 1 1 29 29 ILE HG21 H 1 1.05 0.02 . 1 . . . . . . . . 4994 1 325 . 1 1 29 29 ILE HG22 H 1 1.05 0.02 . 1 . . . . . . . . 4994 1 326 . 1 1 29 29 ILE HG23 H 1 1.05 0.02 . 1 . . . . . . . . 4994 1 327 . 1 1 30 30 MET N N 15 119.8 0.5 . 1 . . . . . . . . 4994 1 328 . 1 1 30 30 MET H H 1 7.74 0.02 . 1 . . . . . . . . 4994 1 329 . 1 1 30 30 MET CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 330 . 1 1 30 30 MET HA H 1 3.64 0.02 . 1 . . . . . . . . 4994 1 331 . 1 1 30 30 MET CB C 13 32.8 0.5 . 1 . . . . . . . . 4994 1 332 . 1 1 30 30 MET HB3 H 1 1.89 0.02 . 1 . . . . . . . . 4994 1 333 . 1 1 30 30 MET HB2 H 1 1.65 0.02 . 1 . . . . . . . . 4994 1 334 . 1 1 30 30 MET CG C 13 31.7 0.5 . 1 . . . . . . . . 4994 1 335 . 1 1 30 30 MET HG2 H 1 1.78 0.02 . 2 . . . . . . . . 4994 1 336 . 1 1 30 30 MET HG3 H 1 1.56 0.02 . 2 . . . . . . . . 4994 1 337 . 1 1 30 30 MET HE1 H 1 1.87 0.02 . 1 . . . . . . . . 4994 1 338 . 1 1 30 30 MET HE2 H 1 1.87 0.02 . 1 . . . . . . . . 4994 1 339 . 1 1 30 30 MET HE3 H 1 1.87 0.02 . 1 . . . . . . . . 4994 1 340 . 1 1 31 31 LEU N N 15 117.9 0.5 . 1 . . . . . . . . 4994 1 341 . 1 1 31 31 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 4994 1 342 . 1 1 31 31 LEU CA C 13 57.0 0.5 . 1 . . . . . . . . 4994 1 343 . 1 1 31 31 LEU HA H 1 4.15 0.02 . 1 . . . . . . . . 4994 1 344 . 1 1 31 31 LEU CB C 13 41.0 0.5 . 1 . . . . . . . . 4994 1 345 . 1 1 31 31 LEU HB3 H 1 1.80 0.02 . 1 . . . . . . . . 4994 1 346 . 1 1 31 31 LEU HB2 H 1 1.46 0.02 . 1 . . . . . . . . 4994 1 347 . 1 1 31 31 LEU CG C 13 27.2 0.5 . 1 . . . . . . . . 4994 1 348 . 1 1 31 31 LEU HG H 1 1.83 0.02 . 1 . . . . . . . . 4994 1 349 . 1 1 31 31 LEU CD1 C 13 26.4 0.5 . 1 . . . . . . . . 4994 1 350 . 1 1 31 31 LEU HD11 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 351 . 1 1 31 31 LEU HD12 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 352 . 1 1 31 31 LEU HD13 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 353 . 1 1 31 31 LEU CD2 C 13 22.5 0.5 . 1 . . . . . . . . 4994 1 354 . 1 1 31 31 LEU HD21 H 1 0.73 0.02 . 1 . . . . . . . . 4994 1 355 . 1 1 31 31 LEU HD22 H 1 0.73 0.02 . 1 . . . . . . . . 4994 1 356 . 1 1 31 31 LEU HD23 H 1 0.73 0.02 . 1 . . . . . . . . 4994 1 357 . 1 1 32 32 GLN N N 15 118.6 0.5 . 1 . . . . . . . . 4994 1 358 . 1 1 32 32 GLN H H 1 8.17 0.02 . 1 . . . . . . . . 4994 1 359 . 1 1 32 32 GLN CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 360 . 1 1 32 32 GLN HA H 1 4.26 0.02 . 1 . . . . . . . . 4994 1 361 . 1 1 32 32 GLN CB C 13 28.4 0.5 . 1 . . . . . . . . 4994 1 362 . 1 1 32 32 GLN HB2 H 1 2.20 0.02 . 1 . . . . . . . . 4994 1 363 . 1 1 32 32 GLN HB3 H 1 2.20 0.02 . 1 . . . . . . . . 4994 1 364 . 1 1 32 32 GLN CG C 13 34.7 0.5 . 1 . . . . . . . . 4994 1 365 . 1 1 32 32 GLN HG2 H 1 2.59 0.02 . 2 . . . . . . . . 4994 1 366 . 1 1 32 32 GLN HG3 H 1 2.41 0.02 . 2 . . . . . . . . 4994 1 367 . 1 1 32 32 GLN NE2 N 15 110.5 0.5 . 1 . . . . . . . . 4994 1 368 . 1 1 32 32 GLN HE21 H 1 7.40 0.02 . 2 . . . . . . . . 4994 1 369 . 1 1 32 32 GLN HE22 H 1 6.81 0.02 . 2 . . . . . . . . 4994 1 370 . 1 1 33 33 ALA N N 15 121.7 0.5 . 1 . . . . . . . . 4994 1 371 . 1 1 33 33 ALA H H 1 7.81 0.02 . 1 . . . . . . . . 4994 1 372 . 1 1 33 33 ALA CA C 13 53.9 0.5 . 1 . . . . . . . . 4994 1 373 . 1 1 33 33 ALA HA H 1 4.35 0.02 . 1 . . . . . . . . 4994 1 374 . 1 1 33 33 ALA CB C 13 19.1 0.5 . 1 . . . . . . . . 4994 1 375 . 1 1 33 33 ALA HB1 H 1 1.63 0.02 . 1 . . . . . . . . 4994 1 376 . 1 1 33 33 ALA HB2 H 1 1.63 0.02 . 1 . . . . . . . . 4994 1 377 . 1 1 33 33 ALA HB3 H 1 1.63 0.02 . 1 . . . . . . . . 4994 1 378 . 1 1 34 34 THR N N 15 108.0 0.5 . 1 . . . . . . . . 4994 1 379 . 1 1 34 34 THR H H 1 7.69 0.02 . 1 . . . . . . . . 4994 1 380 . 1 1 34 34 THR CA C 13 62.5 0.5 . 1 . . . . . . . . 4994 1 381 . 1 1 34 34 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 4994 1 382 . 1 1 34 34 THR CB C 13 70.2 0.5 . 1 . . . . . . . . 4994 1 383 . 1 1 34 34 THR HB H 1 4.45 0.02 . 1 . . . . . . . . 4994 1 384 . 1 1 34 34 THR CG2 C 13 21.6 0.5 . 1 . . . . . . . . 4994 1 385 . 1 1 34 34 THR HG21 H 1 1.33 0.02 . 1 . . . . . . . . 4994 1 386 . 1 1 34 34 THR HG22 H 1 1.33 0.02 . 1 . . . . . . . . 4994 1 387 . 1 1 34 34 THR HG23 H 1 1.33 0.02 . 1 . . . . . . . . 4994 1 388 . 1 1 35 35 GLY N N 15 109.5 0.5 . 1 . . . . . . . . 4994 1 389 . 1 1 35 35 GLY H H 1 7.92 0.02 . 1 . . . . . . . . 4994 1 390 . 1 1 35 35 GLY CA C 13 45.7 0.5 . 1 . . . . . . . . 4994 1 391 . 1 1 35 35 GLY HA2 H 1 4.18 0.02 . 2 . . . . . . . . 4994 1 392 . 1 1 35 35 GLY HA3 H 1 3.92 0.02 . 2 . . . . . . . . 4994 1 393 . 1 1 36 36 GLU N N 15 120.0 0.5 . 1 . . . . . . . . 4994 1 394 . 1 1 36 36 GLU H H 1 8.02 0.02 . 1 . . . . . . . . 4994 1 395 . 1 1 36 36 GLU CA C 13 55.9 0.5 . 1 . . . . . . . . 4994 1 396 . 1 1 36 36 GLU HA H 1 4.44 0.02 . 1 . . . . . . . . 4994 1 397 . 1 1 36 36 GLU CB C 13 30.6 0.5 . 1 . . . . . . . . 4994 1 398 . 1 1 36 36 GLU HB3 H 1 2.09 0.02 . 1 . . . . . . . . 4994 1 399 . 1 1 36 36 GLU HB2 H 1 1.88 0.02 . 1 . . . . . . . . 4994 1 400 . 1 1 36 36 GLU CG C 13 36.1 0.5 . 1 . . . . . . . . 4994 1 401 . 1 1 36 36 GLU HG2 H 1 2.31 0.02 . 2 . . . . . . . . 4994 1 402 . 1 1 36 36 GLU HG3 H 1 2.27 0.02 . 2 . . . . . . . . 4994 1 403 . 1 1 37 37 THR N N 15 117.0 0.5 . 1 . . . . . . . . 4994 1 404 . 1 1 37 37 THR H H 1 8.60 0.02 . 1 . . . . . . . . 4994 1 405 . 1 1 37 37 THR CA C 13 62.7 0.5 . 1 . . . . . . . . 4994 1 406 . 1 1 37 37 THR HA H 1 4.34 0.02 . 1 . . . . . . . . 4994 1 407 . 1 1 37 37 THR CB C 13 69.0 0.5 . 1 . . . . . . . . 4994 1 408 . 1 1 37 37 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 4994 1 409 . 1 1 37 37 THR CG2 C 13 21.6 0.5 . 1 . . . . . . . . 4994 1 410 . 1 1 37 37 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 411 . 1 1 37 37 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 412 . 1 1 37 37 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 4994 1 413 . 1 1 38 38 ILE N N 15 124.9 0.5 . 1 . . . . . . . . 4994 1 414 . 1 1 38 38 ILE H H 1 8.04 0.02 . 1 . . . . . . . . 4994 1 415 . 1 1 38 38 ILE CA C 13 59.8 0.5 . 1 . . . . . . . . 4994 1 416 . 1 1 38 38 ILE HA H 1 4.61 0.02 . 1 . . . . . . . . 4994 1 417 . 1 1 38 38 ILE CB C 13 40.0 0.5 . 1 . . . . . . . . 4994 1 418 . 1 1 38 38 ILE HB H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 419 . 1 1 38 38 ILE CG1 C 13 27.4 0.5 . 1 . . . . . . . . 4994 1 420 . 1 1 38 38 ILE HG12 H 1 1.53 0.02 . 1 . . . . . . . . 4994 1 421 . 1 1 38 38 ILE HG13 H 1 1.28 0.02 . 1 . . . . . . . . 4994 1 422 . 1 1 38 38 ILE CD1 C 13 13.6 0.5 . 1 . . . . . . . . 4994 1 423 . 1 1 38 38 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 424 . 1 1 38 38 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 425 . 1 1 38 38 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4994 1 426 . 1 1 38 38 ILE CG2 C 13 17.8 0.5 . 1 . . . . . . . . 4994 1 427 . 1 1 38 38 ILE HG21 H 1 0.94 0.02 . 1 . . . . . . . . 4994 1 428 . 1 1 38 38 ILE HG22 H 1 0.94 0.02 . 1 . . . . . . . . 4994 1 429 . 1 1 38 38 ILE HG23 H 1 0.94 0.02 . 1 . . . . . . . . 4994 1 430 . 1 1 39 39 THR N N 15 117.4 0.5 . 1 . . . . . . . . 4994 1 431 . 1 1 39 39 THR H H 1 8.89 0.02 . 1 . . . . . . . . 4994 1 432 . 1 1 39 39 THR CA C 13 60.8 0.5 . 1 . . . . . . . . 4994 1 433 . 1 1 39 39 THR HA H 1 4.58 0.02 . 1 . . . . . . . . 4994 1 434 . 1 1 39 39 THR CB C 13 71.4 0.5 . 1 . . . . . . . . 4994 1 435 . 1 1 39 39 THR HB H 1 4.65 0.02 . 1 . . . . . . . . 4994 1 436 . 1 1 39 39 THR CG2 C 13 21.7 0.5 . 1 . . . . . . . . 4994 1 437 . 1 1 39 39 THR HG21 H 1 1.34 0.02 . 1 . . . . . . . . 4994 1 438 . 1 1 39 39 THR HG22 H 1 1.34 0.02 . 1 . . . . . . . . 4994 1 439 . 1 1 39 39 THR HG23 H 1 1.34 0.02 . 1 . . . . . . . . 4994 1 440 . 1 1 40 40 GLU N N 15 120.8 0.5 . 1 . . . . . . . . 4994 1 441 . 1 1 40 40 GLU H H 1 8.93 0.02 . 1 . . . . . . . . 4994 1 442 . 1 1 40 40 GLU CA C 13 60.3 0.5 . 1 . . . . . . . . 4994 1 443 . 1 1 40 40 GLU HA H 1 3.96 0.02 . 1 . . . . . . . . 4994 1 444 . 1 1 40 40 GLU CB C 13 29.3 0.5 . 1 . . . . . . . . 4994 1 445 . 1 1 40 40 GLU HB2 H 1 2.10 0.02 . 1 . . . . . . . . 4994 1 446 . 1 1 40 40 GLU HB3 H 1 2.10 0.02 . 1 . . . . . . . . 4994 1 447 . 1 1 40 40 GLU CG C 13 36.4 0.5 . 1 . . . . . . . . 4994 1 448 . 1 1 40 40 GLU HG2 H 1 2.35 0.02 . 1 . . . . . . . . 4994 1 449 . 1 1 40 40 GLU HG3 H 1 2.35 0.02 . 1 . . . . . . . . 4994 1 450 . 1 1 41 41 ASP N N 15 117.9 0.5 . 1 . . . . . . . . 4994 1 451 . 1 1 41 41 ASP H H 1 8.20 0.02 . 1 . . . . . . . . 4994 1 452 . 1 1 41 41 ASP CA C 13 56.9 0.5 . 1 . . . . . . . . 4994 1 453 . 1 1 41 41 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . 4994 1 454 . 1 1 41 41 ASP CB C 13 40.7 0.5 . 1 . . . . . . . . 4994 1 455 . 1 1 41 41 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 4994 1 456 . 1 1 41 41 ASP HB2 H 1 2.52 0.02 . 1 . . . . . . . . 4994 1 457 . 1 1 42 42 ASP N N 15 120.3 0.5 . 1 . . . . . . . . 4994 1 458 . 1 1 42 42 ASP H H 1 7.70 0.02 . 1 . . . . . . . . 4994 1 459 . 1 1 42 42 ASP CA C 13 57.0 0.5 . 1 . . . . . . . . 4994 1 460 . 1 1 42 42 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . 4994 1 461 . 1 1 42 42 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 4994 1 462 . 1 1 42 42 ASP HB2 H 1 3.04 0.02 . 1 . . . . . . . . 4994 1 463 . 1 1 42 42 ASP HB3 H 1 2.60 0.02 . 1 . . . . . . . . 4994 1 464 . 1 1 43 43 ILE N N 15 120.8 0.5 . 1 . . . . . . . . 4994 1 465 . 1 1 43 43 ILE H H 1 7.91 0.02 . 1 . . . . . . . . 4994 1 466 . 1 1 43 43 ILE CA C 13 65.1 0.5 . 1 . . . . . . . . 4994 1 467 . 1 1 43 43 ILE HA H 1 3.54 0.02 . 1 . . . . . . . . 4994 1 468 . 1 1 43 43 ILE CB C 13 37.4 0.5 . 1 . . . . . . . . 4994 1 469 . 1 1 43 43 ILE HB H 1 1.99 0.02 . 1 . . . . . . . . 4994 1 470 . 1 1 43 43 ILE CG1 C 13 29.1 0.5 . 1 . . . . . . . . 4994 1 471 . 1 1 43 43 ILE HG12 H 1 1.79 0.02 . 1 . . . . . . . . 4994 1 472 . 1 1 43 43 ILE HG13 H 1 0.98 0.02 . 1 . . . . . . . . 4994 1 473 . 1 1 43 43 ILE CD1 C 13 13.7 0.5 . 1 . . . . . . . . 4994 1 474 . 1 1 43 43 ILE HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4994 1 475 . 1 1 43 43 ILE HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4994 1 476 . 1 1 43 43 ILE HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4994 1 477 . 1 1 43 43 ILE CG2 C 13 18.1 0.5 . 1 . . . . . . . . 4994 1 478 . 1 1 43 43 ILE HG21 H 1 0.87 0.02 . 1 . . . . . . . . 4994 1 479 . 1 1 43 43 ILE HG22 H 1 0.87 0.02 . 1 . . . . . . . . 4994 1 480 . 1 1 43 43 ILE HG23 H 1 0.87 0.02 . 1 . . . . . . . . 4994 1 481 . 1 1 44 44 GLU N N 15 119.2 0.5 . 1 . . . . . . . . 4994 1 482 . 1 1 44 44 GLU H H 1 8.00 0.02 . 1 . . . . . . . . 4994 1 483 . 1 1 44 44 GLU CA C 13 60.0 0.5 . 1 . . . . . . . . 4994 1 484 . 1 1 44 44 GLU HA H 1 3.86 0.02 . 1 . . . . . . . . 4994 1 485 . 1 1 44 44 GLU CB C 13 29.2 0.5 . 1 . . . . . . . . 4994 1 486 . 1 1 44 44 GLU HB2 H 1 2.12 0.02 . 1 . . . . . . . . 4994 1 487 . 1 1 44 44 GLU HB3 H 1 2.12 0.02 . 1 . . . . . . . . 4994 1 488 . 1 1 44 44 GLU CG C 13 36.8 0.5 . 1 . . . . . . . . 4994 1 489 . 1 1 44 44 GLU HG2 H 1 2.50 0.02 . 2 . . . . . . . . 4994 1 490 . 1 1 44 44 GLU HG3 H 1 2.25 0.02 . 2 . . . . . . . . 4994 1 491 . 1 1 45 45 GLU N N 15 119.1 0.5 . 1 . . . . . . . . 4994 1 492 . 1 1 45 45 GLU H H 1 7.77 0.02 . 1 . . . . . . . . 4994 1 493 . 1 1 45 45 GLU CA C 13 59.2 0.5 . 1 . . . . . . . . 4994 1 494 . 1 1 45 45 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 4994 1 495 . 1 1 45 45 GLU CB C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 496 . 1 1 45 45 GLU HB2 H 1 2.16 0.02 . 1 . . . . . . . . 4994 1 497 . 1 1 45 45 GLU HB3 H 1 2.16 0.02 . 1 . . . . . . . . 4994 1 498 . 1 1 45 45 GLU CG C 13 36.0 0.5 . 1 . . . . . . . . 4994 1 499 . 1 1 45 45 GLU HG2 H 1 2.42 0.02 . 2 . . . . . . . . 4994 1 500 . 1 1 45 45 GLU HG3 H 1 2.40 0.02 . 2 . . . . . . . . 4994 1 501 . 1 1 46 46 LEU N N 15 120.8 0.5 . 1 . . . . . . . . 4994 1 502 . 1 1 46 46 LEU H H 1 7.83 0.02 . 1 . . . . . . . . 4994 1 503 . 1 1 46 46 LEU CA C 13 58.0 0.5 . 1 . . . . . . . . 4994 1 504 . 1 1 46 46 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 4994 1 505 . 1 1 46 46 LEU CB C 13 41.9 0.5 . 1 . . . . . . . . 4994 1 506 . 1 1 46 46 LEU HB3 H 1 1.89 0.02 . 1 . . . . . . . . 4994 1 507 . 1 1 46 46 LEU HB2 H 1 1.50 0.02 . 1 . . . . . . . . 4994 1 508 . 1 1 46 46 LEU CG C 13 27.0 0.5 . 1 . . . . . . . . 4994 1 509 . 1 1 46 46 LEU HG H 1 1.79 0.02 . 1 . . . . . . . . 4994 1 510 . 1 1 46 46 LEU CD2 C 13 23.5 0.5 . 1 . . . . . . . . 4994 1 511 . 1 1 46 46 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 4994 1 512 . 1 1 46 46 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 4994 1 513 . 1 1 46 46 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 4994 1 514 . 1 1 46 46 LEU CD1 C 13 25.6 0.5 . 1 . . . . . . . . 4994 1 515 . 1 1 46 46 LEU HD11 H 1 0.72 0.02 . 1 . . . . . . . . 4994 1 516 . 1 1 46 46 LEU HD12 H 1 0.72 0.02 . 1 . . . . . . . . 4994 1 517 . 1 1 46 46 LEU HD13 H 1 0.72 0.02 . 1 . . . . . . . . 4994 1 518 . 1 1 47 47 MET N N 15 117.7 0.5 . 1 . . . . . . . . 4994 1 519 . 1 1 47 47 MET H H 1 7.91 0.02 . 1 . . . . . . . . 4994 1 520 . 1 1 47 47 MET CA C 13 57.5 0.5 . 1 . . . . . . . . 4994 1 521 . 1 1 47 47 MET HA H 1 4.14 0.02 . 1 . . . . . . . . 4994 1 522 . 1 1 47 47 MET CB C 13 31.2 0.5 . 1 . . . . . . . . 4994 1 523 . 1 1 47 47 MET HB2 H 1 2.21 0.02 . 2 . . . . . . . . 4994 1 524 . 1 1 47 47 MET HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4994 1 525 . 1 1 47 47 MET CG C 13 32.3 0.5 . 1 . . . . . . . . 4994 1 526 . 1 1 47 47 MET HG2 H 1 2.56 0.02 . 2 . . . . . . . . 4994 1 527 . 1 1 47 47 MET HG3 H 1 2.40 0.02 . 2 . . . . . . . . 4994 1 528 . 1 1 47 47 MET CE C 13 17.4 0.5 . 1 . . . . . . . . 4994 1 529 . 1 1 47 47 MET HE1 H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 530 . 1 1 47 47 MET HE2 H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 531 . 1 1 47 47 MET HE3 H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 532 . 1 1 48 48 LYS N N 15 118.0 0.5 . 1 . . . . . . . . 4994 1 533 . 1 1 48 48 LYS H H 1 7.84 0.02 . 1 . . . . . . . . 4994 1 534 . 1 1 48 48 LYS CA C 13 59.2 0.5 . 1 . . . . . . . . 4994 1 535 . 1 1 48 48 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 4994 1 536 . 1 1 48 48 LYS CB C 13 32.3 0.5 . 1 . . . . . . . . 4994 1 537 . 1 1 48 48 LYS HB2 H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 538 . 1 1 48 48 LYS HB3 H 1 1.93 0.02 . 1 . . . . . . . . 4994 1 539 . 1 1 48 48 LYS CG C 13 25.2 0.5 . 1 . . . . . . . . 4994 1 540 . 1 1 48 48 LYS HG2 H 1 1.64 0.02 . 2 . . . . . . . . 4994 1 541 . 1 1 48 48 LYS HG3 H 1 1.49 0.02 . 2 . . . . . . . . 4994 1 542 . 1 1 48 48 LYS CD C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 543 . 1 1 48 48 LYS HD2 H 1 1.71 0.02 . 1 . . . . . . . . 4994 1 544 . 1 1 48 48 LYS HD3 H 1 1.71 0.02 . 1 . . . . . . . . 4994 1 545 . 1 1 48 48 LYS CE C 13 42.2 0.5 . 1 . . . . . . . . 4994 1 546 . 1 1 48 48 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 4994 1 547 . 1 1 48 48 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 4994 1 548 . 1 1 49 49 ASP N N 15 117.3 0.5 . 1 . . . . . . . . 4994 1 549 . 1 1 49 49 ASP H H 1 8.10 0.02 . 1 . . . . . . . . 4994 1 550 . 1 1 49 49 ASP CA C 13 56.5 0.5 . 1 . . . . . . . . 4994 1 551 . 1 1 49 49 ASP HA H 1 4.49 0.02 . 1 . . . . . . . . 4994 1 552 . 1 1 49 49 ASP CB C 13 41.2 0.5 . 1 . . . . . . . . 4994 1 553 . 1 1 49 49 ASP HB2 H 1 2.88 0.02 . 2 . . . . . . . . 4994 1 554 . 1 1 49 49 ASP HB3 H 1 2.80 0.02 . 2 . . . . . . . . 4994 1 555 . 1 1 50 50 GLY N N 15 105.2 0.5 . 1 . . . . . . . . 4994 1 556 . 1 1 50 50 GLY H H 1 7.76 0.02 . 1 . . . . . . . . 4994 1 557 . 1 1 50 50 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 4994 1 558 . 1 1 50 50 GLY HA2 H 1 4.13 0.02 . 2 . . . . . . . . 4994 1 559 . 1 1 50 50 GLY HA3 H 1 3.75 0.02 . 2 . . . . . . . . 4994 1 560 . 1 1 51 51 ASP N N 15 120.0 0.5 . 1 . . . . . . . . 4994 1 561 . 1 1 51 51 ASP H H 1 8.02 0.02 . 1 . . . . . . . . 4994 1 562 . 1 1 51 51 ASP CA C 13 53.2 0.5 . 1 . . . . . . . . 4994 1 563 . 1 1 51 51 ASP HA H 1 4.63 0.02 . 1 . . . . . . . . 4994 1 564 . 1 1 51 51 ASP CB C 13 39.4 0.5 . 1 . . . . . . . . 4994 1 565 . 1 1 51 51 ASP HB2 H 1 2.95 0.02 . 2 . . . . . . . . 4994 1 566 . 1 1 51 51 ASP HB3 H 1 2.47 0.02 . 2 . . . . . . . . 4994 1 567 . 1 1 52 52 LYS N N 15 126.6 0.5 . 1 . . . . . . . . 4994 1 568 . 1 1 52 52 LYS H H 1 7.93 0.02 . 1 . . . . . . . . 4994 1 569 . 1 1 52 52 LYS CA C 13 57.9 0.5 . 1 . . . . . . . . 4994 1 570 . 1 1 52 52 LYS HA H 1 4.21 0.02 . 1 . . . . . . . . 4994 1 571 . 1 1 52 52 LYS CB C 13 32.9 0.5 . 1 . . . . . . . . 4994 1 572 . 1 1 52 52 LYS HB2 H 1 2.00 0.02 . 1 . . . . . . . . 4994 1 573 . 1 1 52 52 LYS HB3 H 1 2.00 0.02 . 1 . . . . . . . . 4994 1 574 . 1 1 52 52 LYS CG C 13 24.8 0.5 . 1 . . . . . . . . 4994 1 575 . 1 1 52 52 LYS HG2 H 1 1.72 0.02 . 2 . . . . . . . . 4994 1 576 . 1 1 52 52 LYS HG3 H 1 1.56 0.02 . 2 . . . . . . . . 4994 1 577 . 1 1 52 52 LYS CD C 13 28.6 0.5 . 1 . . . . . . . . 4994 1 578 . 1 1 52 52 LYS HD2 H 1 1.78 0.02 . 1 . . . . . . . . 4994 1 579 . 1 1 52 52 LYS HD3 H 1 1.78 0.02 . 1 . . . . . . . . 4994 1 580 . 1 1 52 52 LYS CE C 13 42.3 0.5 . 1 . . . . . . . . 4994 1 581 . 1 1 52 52 LYS HE2 H 1 3.12 0.02 . 1 . . . . . . . . 4994 1 582 . 1 1 52 52 LYS HE3 H 1 3.12 0.02 . 1 . . . . . . . . 4994 1 583 . 1 1 53 53 ASN N N 15 113.7 0.5 . 1 . . . . . . . . 4994 1 584 . 1 1 53 53 ASN H H 1 8.12 0.02 . 1 . . . . . . . . 4994 1 585 . 1 1 53 53 ASN CA C 13 51.6 0.5 . 1 . . . . . . . . 4994 1 586 . 1 1 53 53 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . 4994 1 587 . 1 1 53 53 ASN CB C 13 37.3 0.5 . 1 . . . . . . . . 4994 1 588 . 1 1 53 53 ASN HB2 H 1 3.32 0.02 . 1 . . . . . . . . 4994 1 589 . 1 1 53 53 ASN HB3 H 1 2.86 0.02 . 1 . . . . . . . . 4994 1 590 . 1 1 53 53 ASN ND2 N 15 112.6 0.5 . 1 . . . . . . . . 4994 1 591 . 1 1 53 53 ASN HD21 H 1 7.92 0.02 . 2 . . . . . . . . 4994 1 592 . 1 1 53 53 ASN HD22 H 1 6.61 0.02 . 2 . . . . . . . . 4994 1 593 . 1 1 54 54 ASN N N 15 115.6 0.5 . 1 . . . . . . . . 4994 1 594 . 1 1 54 54 ASN H H 1 7.80 0.02 . 1 . . . . . . . . 4994 1 595 . 1 1 54 54 ASN CA C 13 55.2 0.5 . 1 . . . . . . . . 4994 1 596 . 1 1 54 54 ASN HA H 1 4.47 0.02 . 1 . . . . . . . . 4994 1 597 . 1 1 54 54 ASN CB C 13 37.7 0.5 . 1 . . . . . . . . 4994 1 598 . 1 1 54 54 ASN HB2 H 1 3.06 0.02 . 1 . . . . . . . . 4994 1 599 . 1 1 54 54 ASN HB3 H 1 2.68 0.02 . 1 . . . . . . . . 4994 1 600 . 1 1 54 54 ASN ND2 N 15 112.0 0.5 . 1 . . . . . . . . 4994 1 601 . 1 1 54 54 ASN HD21 H 1 7.45 0.02 . 2 . . . . . . . . 4994 1 602 . 1 1 54 54 ASN HD22 H 1 6.71 0.02 . 2 . . . . . . . . 4994 1 603 . 1 1 55 55 ASP N N 15 117.9 0.5 . 1 . . . . . . . . 4994 1 604 . 1 1 55 55 ASP H H 1 8.54 0.02 . 1 . . . . . . . . 4994 1 605 . 1 1 55 55 ASP CA C 13 53.0 0.5 . 1 . . . . . . . . 4994 1 606 . 1 1 55 55 ASP HA H 1 4.73 0.02 . 1 . . . . . . . . 4994 1 607 . 1 1 55 55 ASP CB C 13 40.7 0.5 . 1 . . . . . . . . 4994 1 608 . 1 1 55 55 ASP HB2 H 1 2.99 0.02 . 1 . . . . . . . . 4994 1 609 . 1 1 55 55 ASP HB3 H 1 2.42 0.02 . 1 . . . . . . . . 4994 1 610 . 1 1 56 56 GLY N N 15 113.1 0.5 . 1 . . . . . . . . 4994 1 611 . 1 1 56 56 GLY H H 1 10.41 0.02 . 1 . . . . . . . . 4994 1 612 . 1 1 56 56 GLY CA C 13 45.8 0.5 . 1 . . . . . . . . 4994 1 613 . 1 1 56 56 GLY HA2 H 1 4.05 0.02 . 2 . . . . . . . . 4994 1 614 . 1 1 56 56 GLY HA3 H 1 3.53 0.02 . 2 . . . . . . . . 4994 1 615 . 1 1 57 57 ARG N N 15 115.8 0.5 . 1 . . . . . . . . 4994 1 616 . 1 1 57 57 ARG H H 1 7.79 0.02 . 1 . . . . . . . . 4994 1 617 . 1 1 57 57 ARG CA C 13 53.8 0.5 . 1 . . . . . . . . 4994 1 618 . 1 1 57 57 ARG HA H 1 4.83 0.02 . 1 . . . . . . . . 4994 1 619 . 1 1 57 57 ARG CB C 13 34.2 0.5 . 1 . . . . . . . . 4994 1 620 . 1 1 57 57 ARG HB3 H 1 1.62 0.02 . 1 . . . . . . . . 4994 1 621 . 1 1 57 57 ARG HB2 H 1 1.52 0.02 . 1 . . . . . . . . 4994 1 622 . 1 1 57 57 ARG CG C 13 25.7 0.5 . 1 . . . . . . . . 4994 1 623 . 1 1 57 57 ARG HG2 H 1 1.31 0.02 . 2 . . . . . . . . 4994 1 624 . 1 1 57 57 ARG HG3 H 1 1.25 0.02 . 2 . . . . . . . . 4994 1 625 . 1 1 57 57 ARG CD C 13 43.2 0.5 . 1 . . . . . . . . 4994 1 626 . 1 1 57 57 ARG HD2 H 1 2.55 0.02 . 2 . . . . . . . . 4994 1 627 . 1 1 57 57 ARG HD3 H 1 2.26 0.02 . 2 . . . . . . . . 4994 1 628 . 1 1 58 58 ILE N N 15 125.9 0.5 . 1 . . . . . . . . 4994 1 629 . 1 1 58 58 ILE H H 1 9.24 0.02 . 1 . . . . . . . . 4994 1 630 . 1 1 58 58 ILE CA C 13 58.9 0.5 . 1 . . . . . . . . 4994 1 631 . 1 1 58 58 ILE HA H 1 5.26 0.02 . 1 . . . . . . . . 4994 1 632 . 1 1 58 58 ILE CB C 13 38.8 0.5 . 1 . . . . . . . . 4994 1 633 . 1 1 58 58 ILE HB H 1 2.17 0.02 . 1 . . . . . . . . 4994 1 634 . 1 1 58 58 ILE CG1 C 13 27.5 0.5 . 1 . . . . . . . . 4994 1 635 . 1 1 58 58 ILE HG12 H 1 1.39 0.02 . 1 . . . . . . . . 4994 1 636 . 1 1 58 58 ILE HG13 H 1 1.11 0.02 . 1 . . . . . . . . 4994 1 637 . 1 1 58 58 ILE CD1 C 13 11.8 0.5 . 1 . . . . . . . . 4994 1 638 . 1 1 58 58 ILE HD11 H 1 0.67 0.02 . 1 . . . . . . . . 4994 1 639 . 1 1 58 58 ILE HD12 H 1 0.67 0.02 . 1 . . . . . . . . 4994 1 640 . 1 1 58 58 ILE HD13 H 1 0.67 0.02 . 1 . . . . . . . . 4994 1 641 . 1 1 58 58 ILE CG2 C 13 18.1 0.5 . 1 . . . . . . . . 4994 1 642 . 1 1 58 58 ILE HG21 H 1 1.27 0.02 . 1 . . . . . . . . 4994 1 643 . 1 1 58 58 ILE HG22 H 1 1.27 0.02 . 1 . . . . . . . . 4994 1 644 . 1 1 58 58 ILE HG23 H 1 1.27 0.02 . 1 . . . . . . . . 4994 1 645 . 1 1 59 59 ASP N N 15 128.4 0.5 . 1 . . . . . . . . 4994 1 646 . 1 1 59 59 ASP H H 1 9.20 0.02 . 1 . . . . . . . . 4994 1 647 . 1 1 59 59 ASP CA C 13 52.4 0.5 . 1 . . . . . . . . 4994 1 648 . 1 1 59 59 ASP HA H 1 5.30 0.02 . 1 . . . . . . . . 4994 1 649 . 1 1 59 59 ASP CB C 13 42.0 0.5 . 1 . . . . . . . . 4994 1 650 . 1 1 59 59 ASP HB2 H 1 3.29 0.02 . 1 . . . . . . . . 4994 1 651 . 1 1 59 59 ASP HB3 H 1 2.86 0.02 . 1 . . . . . . . . 4994 1 652 . 1 1 60 60 TYR N N 15 118.7 0.5 . 1 . . . . . . . . 4994 1 653 . 1 1 60 60 TYR H H 1 8.54 0.02 . 1 . . . . . . . . 4994 1 654 . 1 1 60 60 TYR CA C 13 62.0 0.5 . 1 . . . . . . . . 4994 1 655 . 1 1 60 60 TYR HA H 1 3.48 0.02 . 1 . . . . . . . . 4994 1 656 . 1 1 60 60 TYR CB C 13 38.2 0.5 . 1 . . . . . . . . 4994 1 657 . 1 1 60 60 TYR HB3 H 1 2.49 0.02 . 1 . . . . . . . . 4994 1 658 . 1 1 60 60 TYR HB2 H 1 2.18 0.02 . 1 . . . . . . . . 4994 1 659 . 1 1 60 60 TYR HD1 H 1 6.34 0.02 . 1 . . . . . . . . 4994 1 660 . 1 1 60 60 TYR HE1 H 1 6.60 0.02 . 1 . . . . . . . . 4994 1 661 . 1 1 60 60 TYR HE2 H 1 6.60 0.02 . 1 . . . . . . . . 4994 1 662 . 1 1 60 60 TYR HD2 H 1 6.34 0.02 . 1 . . . . . . . . 4994 1 663 . 1 1 61 61 ASP N N 15 117.4 0.5 . 1 . . . . . . . . 4994 1 664 . 1 1 61 61 ASP H H 1 7.78 0.02 . 1 . . . . . . . . 4994 1 665 . 1 1 61 61 ASP CA C 13 57.9 0.5 . 1 . . . . . . . . 4994 1 666 . 1 1 61 61 ASP HA H 1 4.20 0.02 . 1 . . . . . . . . 4994 1 667 . 1 1 61 61 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 4994 1 668 . 1 1 61 61 ASP HB2 H 1 2.75 0.02 . 1 . . . . . . . . 4994 1 669 . 1 1 61 61 ASP HB3 H 1 2.62 0.02 . 1 . . . . . . . . 4994 1 670 . 1 1 62 62 GLU N N 15 121.3 0.5 . 1 . . . . . . . . 4994 1 671 . 1 1 62 62 GLU H H 1 8.84 0.02 . 1 . . . . . . . . 4994 1 672 . 1 1 62 62 GLU CA C 13 58.9 0.5 . 1 . . . . . . . . 4994 1 673 . 1 1 62 62 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 4994 1 674 . 1 1 62 62 GLU CB C 13 30.1 0.5 . 1 . . . . . . . . 4994 1 675 . 1 1 62 62 GLU HB2 H 1 2.63 0.02 . 1 . . . . . . . . 4994 1 676 . 1 1 62 62 GLU HB3 H 1 2.33 0.02 . 1 . . . . . . . . 4994 1 677 . 1 1 62 62 GLU CG C 13 37.3 0.5 . 1 . . . . . . . . 4994 1 678 . 1 1 62 62 GLU HG2 H 1 3.06 0.02 . 1 . . . . . . . . 4994 1 679 . 1 1 62 62 GLU HG3 H 1 3.06 0.02 . 1 . . . . . . . . 4994 1 680 . 1 1 63 63 PHE N N 15 123.7 0.5 . 1 . . . . . . . . 4994 1 681 . 1 1 63 63 PHE H H 1 9.17 0.02 . 1 . . . . . . . . 4994 1 682 . 1 1 63 63 PHE CA C 13 61.3 0.5 . 1 . . . . . . . . 4994 1 683 . 1 1 63 63 PHE HA H 1 4.24 0.02 . 1 . . . . . . . . 4994 1 684 . 1 1 63 63 PHE CB C 13 39.8 0.5 . 1 . . . . . . . . 4994 1 685 . 1 1 63 63 PHE HB3 H 1 3.47 0.02 . 1 . . . . . . . . 4994 1 686 . 1 1 63 63 PHE HB2 H 1 3.32 0.02 . 1 . . . . . . . . 4994 1 687 . 1 1 63 63 PHE HD1 H 1 7.09 0.02 . 1 . . . . . . . . 4994 1 688 . 1 1 63 63 PHE HE1 H 1 7.49 0.02 . 1 . . . . . . . . 4994 1 689 . 1 1 63 63 PHE HZ H 1 7.33 0.02 . 1 . . . . . . . . 4994 1 690 . 1 1 63 63 PHE HE2 H 1 7.49 0.02 . 1 . . . . . . . . 4994 1 691 . 1 1 63 63 PHE HD2 H 1 7.09 0.02 . 1 . . . . . . . . 4994 1 692 . 1 1 64 64 LEU N N 15 119.0 0.5 . 1 . . . . . . . . 4994 1 693 . 1 1 64 64 LEU H H 1 8.35 0.02 . 1 . . . . . . . . 4994 1 694 . 1 1 64 64 LEU CA C 13 58.2 0.5 . 1 . . . . . . . . 4994 1 695 . 1 1 64 64 LEU HA H 1 3.64 0.02 . 1 . . . . . . . . 4994 1 696 . 1 1 64 64 LEU CB C 13 41.7 0.5 . 1 . . . . . . . . 4994 1 697 . 1 1 64 64 LEU HB3 H 1 1.74 0.02 . 1 . . . . . . . . 4994 1 698 . 1 1 64 64 LEU HB2 H 1 1.32 0.02 . 1 . . . . . . . . 4994 1 699 . 1 1 64 64 LEU CG C 13 26.5 0.5 . 1 . . . . . . . . 4994 1 700 . 1 1 64 64 LEU HG H 1 1.35 0.02 . 1 . . . . . . . . 4994 1 701 . 1 1 64 64 LEU CD2 C 13 23.4 0.5 . 1 . . . . . . . . 4994 1 702 . 1 1 64 64 LEU HD21 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 703 . 1 1 64 64 LEU HD22 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 704 . 1 1 64 64 LEU HD23 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 705 . 1 1 64 64 LEU CD1 C 13 25.3 0.5 . 1 . . . . . . . . 4994 1 706 . 1 1 64 64 LEU HD11 H 1 0.69 0.02 . 1 . . . . . . . . 4994 1 707 . 1 1 64 64 LEU HD12 H 1 0.69 0.02 . 1 . . . . . . . . 4994 1 708 . 1 1 64 64 LEU HD13 H 1 0.69 0.02 . 1 . . . . . . . . 4994 1 709 . 1 1 65 65 GLU N N 15 116.6 0.5 . 1 . . . . . . . . 4994 1 710 . 1 1 65 65 GLU H H 1 7.44 0.02 . 1 . . . . . . . . 4994 1 711 . 1 1 65 65 GLU CA C 13 59.1 0.5 . 1 . . . . . . . . 4994 1 712 . 1 1 65 65 GLU HA H 1 3.98 0.02 . 1 . . . . . . . . 4994 1 713 . 1 1 65 65 GLU CB C 13 29.7 0.5 . 1 . . . . . . . . 4994 1 714 . 1 1 65 65 GLU HB2 H 1 2.10 0.02 . 1 . . . . . . . . 4994 1 715 . 1 1 65 65 GLU HB3 H 1 2.10 0.02 . 1 . . . . . . . . 4994 1 716 . 1 1 65 65 GLU CG C 13 36.4 0.5 . 1 . . . . . . . . 4994 1 717 . 1 1 65 65 GLU HG2 H 1 2.34 0.02 . 1 . . . . . . . . 4994 1 718 . 1 1 65 65 GLU HG3 H 1 2.34 0.02 . 1 . . . . . . . . 4994 1 719 . 1 1 66 66 PHE N N 15 120.5 0.5 . 1 . . . . . . . . 4994 1 720 . 1 1 66 66 PHE H H 1 8.30 0.02 . 1 . . . . . . . . 4994 1 721 . 1 1 66 66 PHE CA C 13 60.8 0.5 . 1 . . . . . . . . 4994 1 722 . 1 1 66 66 PHE HA H 1 4.24 0.02 . 1 . . . . . . . . 4994 1 723 . 1 1 66 66 PHE CB C 13 39.9 0.5 . 1 . . . . . . . . 4994 1 724 . 1 1 66 66 PHE HB2 H 1 3.24 0.02 . 1 . . . . . . . . 4994 1 725 . 1 1 66 66 PHE HB3 H 1 3.05 0.02 . 1 . . . . . . . . 4994 1 726 . 1 1 66 66 PHE HD1 H 1 6.88 0.02 . 1 . . . . . . . . 4994 1 727 . 1 1 66 66 PHE HE1 H 1 7.01 0.02 . 1 . . . . . . . . 4994 1 728 . 1 1 66 66 PHE HE2 H 1 7.01 0.02 . 1 . . . . . . . . 4994 1 729 . 1 1 66 66 PHE HD2 H 1 6.88 0.02 . 1 . . . . . . . . 4994 1 730 . 1 1 67 67 MET N N 15 115.3 0.5 . 1 . . . . . . . . 4994 1 731 . 1 1 67 67 MET H H 1 8.25 0.02 . 1 . . . . . . . . 4994 1 732 . 1 1 67 67 MET CA C 13 54.9 0.5 . 1 . . . . . . . . 4994 1 733 . 1 1 67 67 MET HA H 1 4.21 0.02 . 1 . . . . . . . . 4994 1 734 . 1 1 67 67 MET CB C 13 30.7 0.5 . 1 . . . . . . . . 4994 1 735 . 1 1 67 67 MET HB2 H 1 1.72 0.02 . 2 . . . . . . . . 4994 1 736 . 1 1 67 67 MET HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4994 1 737 . 1 1 67 67 MET CG C 13 31.6 0.5 . 1 . . . . . . . . 4994 1 738 . 1 1 67 67 MET HG2 H 1 1.93 0.02 . 2 . . . . . . . . 4994 1 739 . 1 1 67 67 MET HG3 H 1 1.47 0.02 . 2 . . . . . . . . 4994 1 740 . 1 1 67 67 MET CE C 13 16.0 0.5 . 1 . . . . . . . . 4994 1 741 . 1 1 67 67 MET HE1 H 1 1.76 0.02 . 1 . . . . . . . . 4994 1 742 . 1 1 67 67 MET HE2 H 1 1.76 0.02 . 1 . . . . . . . . 4994 1 743 . 1 1 67 67 MET HE3 H 1 1.76 0.02 . 1 . . . . . . . . 4994 1 744 . 1 1 68 68 LYS N N 15 119.5 0.5 . 1 . . . . . . . . 4994 1 745 . 1 1 68 68 LYS H H 1 7.59 0.02 . 1 . . . . . . . . 4994 1 746 . 1 1 68 68 LYS CA C 13 58.7 0.5 . 1 . . . . . . . . 4994 1 747 . 1 1 68 68 LYS HA H 1 4.05 0.02 . 1 . . . . . . . . 4994 1 748 . 1 1 68 68 LYS CB C 13 32.3 0.5 . 1 . . . . . . . . 4994 1 749 . 1 1 68 68 LYS HB2 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 750 . 1 1 68 68 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . 4994 1 751 . 1 1 68 68 LYS CG C 13 25.2 0.5 . 1 . . . . . . . . 4994 1 752 . 1 1 68 68 LYS HG2 H 1 1.64 0.02 . 2 . . . . . . . . 4994 1 753 . 1 1 68 68 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . 4994 1 754 . 1 1 68 68 LYS CD C 13 29.4 0.5 . 1 . . . . . . . . 4994 1 755 . 1 1 68 68 LYS HD2 H 1 1.66 0.02 . 1 . . . . . . . . 4994 1 756 . 1 1 68 68 LYS HD3 H 1 1.66 0.02 . 1 . . . . . . . . 4994 1 757 . 1 1 68 68 LYS CE C 13 42.1 0.5 . 1 . . . . . . . . 4994 1 758 . 1 1 68 68 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . 4994 1 759 . 1 1 68 68 LYS HE3 H 1 2.92 0.02 . 1 . . . . . . . . 4994 1 760 . 1 1 69 69 GLY N N 15 106.5 0.5 . 1 . . . . . . . . 4994 1 761 . 1 1 69 69 GLY H H 1 7.70 0.02 . 1 . . . . . . . . 4994 1 762 . 1 1 69 69 GLY CA C 13 45.1 0.5 . 1 . . . . . . . . 4994 1 763 . 1 1 69 69 GLY HA2 H 1 4.07 0.02 . 2 . . . . . . . . 4994 1 764 . 1 1 69 69 GLY HA3 H 1 3.75 0.02 . 2 . . . . . . . . 4994 1 765 . 1 1 70 70 VAL N N 15 119.6 0.5 . 1 . . . . . . . . 4994 1 766 . 1 1 70 70 VAL H H 1 7.33 0.02 . 1 . . . . . . . . 4994 1 767 . 1 1 70 70 VAL CA C 13 62.1 0.5 . 1 . . . . . . . . 4994 1 768 . 1 1 70 70 VAL HA H 1 4.01 0.02 . 1 . . . . . . . . 4994 1 769 . 1 1 70 70 VAL CB C 13 32.6 0.5 . 1 . . . . . . . . 4994 1 770 . 1 1 70 70 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . 4994 1 771 . 1 1 70 70 VAL CG1 C 13 21.3 0.5 . 1 . . . . . . . . 4994 1 772 . 1 1 70 70 VAL HG11 H 1 0.81 0.02 . 1 . . . . . . . . 4994 1 773 . 1 1 70 70 VAL HG12 H 1 0.81 0.02 . 1 . . . . . . . . 4994 1 774 . 1 1 70 70 VAL HG13 H 1 0.81 0.02 . 1 . . . . . . . . 4994 1 775 . 1 1 70 70 VAL CG2 C 13 21.1 0.5 . 1 . . . . . . . . 4994 1 776 . 1 1 70 70 VAL HG21 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 777 . 1 1 70 70 VAL HG22 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 778 . 1 1 70 70 VAL HG23 H 1 0.78 0.02 . 1 . . . . . . . . 4994 1 779 . 1 1 71 71 GLU N N 15 129.7 0.5 . 1 . . . . . . . . 4994 1 780 . 1 1 71 71 GLU H H 1 7.88 0.02 . 1 . . . . . . . . 4994 1 781 . 1 1 71 71 GLU CA C 13 58.1 0.5 . 1 . . . . . . . . 4994 1 782 . 1 1 71 71 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 4994 1 783 . 1 1 71 71 GLU CB C 13 31.2 0.5 . 1 . . . . . . . . 4994 1 784 . 1 1 71 71 GLU HB3 H 1 2.00 0.02 . 1 . . . . . . . . 4994 1 785 . 1 1 71 71 GLU HB2 H 1 1.87 0.02 . 1 . . . . . . . . 4994 1 786 . 1 1 71 71 GLU CG C 13 36.7 0.5 . 1 . . . . . . . . 4994 1 787 . 1 1 71 71 GLU HG2 H 1 2.19 0.02 . 1 . . . . . . . . 4994 1 788 . 1 1 71 71 GLU HG3 H 1 2.19 0.02 . 1 . . . . . . . . 4994 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4994 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Coniditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4994 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 EMD H6 H 1 4.11 0.02 . 1 . . . . . . . . 4994 2 2 . 2 2 1 1 EMD H71 H 1 1.24 0.02 . 1 . . . . . . . . 4994 2 3 . 2 2 1 1 EMD H72 H 1 1.24 0.02 . 1 . . . . . . . . 4994 2 4 . 2 2 1 1 EMD H73 H 1 1.24 0.02 . 1 . . . . . . . . 4994 2 5 . 2 2 1 1 EMD H9 H 1 7.60 0.02 . 1 . . . . . . . . 4994 2 6 . 2 2 1 1 EMD H12 H 1 6.64 0.02 . 1 . . . . . . . . 4994 2 7 . 2 2 1 1 EMD H13 H 1 7.24 0.02 . 1 . . . . . . . . 4994 2 8 . 2 2 1 1 EMD H171 H 1 2.96 0.02 . 2 . . . . . . . . 4994 2 9 . 2 2 1 1 EMD H172 H 1 2.96 0.02 . 2 . . . . . . . . 4994 2 10 . 2 2 1 1 EMD H20 H 1 6.94 0.02 . 1 . . . . . . . . 4994 2 11 . 2 2 1 1 EMD H23 H 1 6.86 0.02 . 1 . . . . . . . . 4994 2 12 . 2 2 1 1 EMD H24 H 1 6.95 0.02 . 1 . . . . . . . . 4994 2 13 . 2 2 1 1 EMD H251 H 1 3.69 0.02 . 1 . . . . . . . . 4994 2 14 . 2 2 1 1 EMD H252 H 1 3.69 0.02 . 1 . . . . . . . . 4994 2 15 . 2 2 1 1 EMD H253 H 1 3.69 0.02 . 1 . . . . . . . . 4994 2 16 . 2 2 1 1 EMD H261 H 1 3.79 0.02 . 1 . . . . . . . . 4994 2 17 . 2 2 1 1 EMD H262 H 1 3.79 0.02 . 1 . . . . . . . . 4994 2 18 . 2 2 1 1 EMD H263 H 1 3.79 0.02 . 1 . . . . . . . . 4994 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4994 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Coniditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4994 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS HA H 1 . 7.2 . . 0.1 . . . . . . . . . . . 4994 1 2 3JHNHA . 1 1 3 3 SER H H 1 . . 1 1 3 3 SER HA H 1 . 6.1 . . 0.1 . . . . . . . . . . . 4994 1 3 3JHNHA . 1 1 4 4 GLU H H 1 . . 1 1 4 4 GLU HA H 1 . 3.5 . . 0.1 . . . . . . . . . . . 4994 1 4 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 4.4 . . 0.1 . . . . . . . . . . . 4994 1 5 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 5.4 . . 0.1 . . . . . . . . . . . 4994 1 6 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 4.1 . . 0.1 . . . . . . . . . . . 4994 1 7 3JHNHA . 1 1 9 9 ASP H H 1 . . 1 1 9 9 ASP HA H 1 . 4.6 . . 0.1 . . . . . . . . . . . 4994 1 8 3JHNHA . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU HA H 1 . 4.5 . . 0.1 . . . . . . . . . . . 4994 1 9 3JHNHA . 1 1 11 11 PHE H H 1 . . 1 1 11 11 PHE HA H 1 . 3.2 . . 0.1 . . . . . . . . . . . 4994 1 10 3JHNHA . 1 1 12 12 ARG H H 1 . . 1 1 12 12 ARG HA H 1 . 4.1 . . 0.1 . . . . . . . . . . . 4994 1 11 3JHNHA . 1 1 13 13 MET H H 1 . . 1 1 13 13 MET HA H 1 . 4.5 . . 0.1 . . . . . . . . . . . 4994 1 12 3JHNHA . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE HA H 1 . 7.2 . . 0.1 . . . . . . . . . . . 4994 1 13 3JHNHA . 1 1 16 16 LYS H H 1 . . 1 1 16 16 LYS HA H 1 . 3.6 . . 0.1 . . . . . . . . . . . 4994 1 14 3JHNHA . 1 1 17 17 ASN H H 1 . . 1 1 17 17 ASN HA H 1 . 9.4 . . 0.1 . . . . . . . . . . . 4994 1 15 3JHNHA . 1 1 19 19 ASP H H 1 . . 1 1 19 19 ASP HA H 1 . 9.4 . . 0.1 . . . . . . . . . . . 4994 1 16 3JHNHA . 1 1 21 21 TYR H H 1 . . 1 1 21 21 TYR HA H 1 . 9.3 . . 0.1 . . . . . . . . . . . 4994 1 17 3JHNHA . 1 1 23 23 ASP H H 1 . . 1 1 23 23 ASP HA H 1 . 9.5 . . 0.1 . . . . . . . . . . . 4994 1 18 3JHNHA . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU HA H 1 . 5.6 . . 0.1 . . . . . . . . . . . 4994 1 19 3JHNHA . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU HA H 1 . 4.2 . . 0.1 . . . . . . . . . . . 4994 1 20 3JHNHA . 1 1 29 29 ILE H H 1 . . 1 1 29 29 ILE HA H 1 . 4.8 . . 0.1 . . . . . . . . . . . 4994 1 21 3JHNHA . 1 1 30 30 MET H H 1 . . 1 1 30 30 MET HA H 1 . 4.1 . . 0.1 . . . . . . . . . . . 4994 1 22 3JHNHA . 1 1 32 32 GLN H H 1 . . 1 1 32 32 GLN HA H 1 . 5.5 . . 0.1 . . . . . . . . . . . 4994 1 23 3JHNHA . 1 1 33 33 ALA H H 1 . . 1 1 33 33 ALA HA H 1 . 5.1 . . 0.1 . . . . . . . . . . . 4994 1 24 3JHNHA . 1 1 34 34 THR H H 1 . . 1 1 34 34 THR HA H 1 . 7.9 . . 0.1 . . . . . . . . . . . 4994 1 25 3JHNHA . 1 1 37 37 THR H H 1 . . 1 1 37 37 THR HA H 1 . 7.7 . . 0.1 . . . . . . . . . . . 4994 1 26 3JHNHA . 1 1 38 38 ILE H H 1 . . 1 1 38 38 ILE HA H 1 . 8.6 . . 0.1 . . . . . . . . . . . 4994 1 27 3JHNHA . 1 1 39 39 THR H H 1 . . 1 1 39 39 THR HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 4994 1 28 3JHNHA . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU HA H 1 . 3.0 . . 0.1 . . . . . . . . . . . 4994 1 29 3JHNHA . 1 1 42 42 ASP H H 1 . . 1 1 42 42 ASP HA H 1 . 5.4 . . 0.1 . . . . . . . . . . . 4994 1 30 3JHNHA . 1 1 43 43 ILE H H 1 . . 1 1 43 43 ILE HA H 1 . 5.1 . . 0.1 . . . . . . . . . . . 4994 1 31 3JHNHA . 1 1 44 44 GLU H H 1 . . 1 1 44 44 GLU HA H 1 . 4.0 . . 0.1 . . . . . . . . . . . 4994 1 32 3JHNHA . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU HA H 1 . 5.1 . . 0.1 . . . . . . . . . . . 4994 1 33 3JHNHA . 1 1 46 46 LEU H H 1 . . 1 1 46 46 LEU HA H 1 . 4.5 . . 0.1 . . . . . . . . . . . 4994 1 34 3JHNHA . 1 1 49 49 ASP H H 1 . . 1 1 49 49 ASP HA H 1 . 5.1 . . 0.1 . . . . . . . . . . . 4994 1 35 3JHNHA . 1 1 52 52 LYS H H 1 . . 1 1 52 52 LYS HA H 1 . 5.0 . . 0.1 . . . . . . . . . . . 4994 1 36 3JHNHA . 1 1 53 53 ASN H H 1 . . 1 1 53 53 ASN HA H 1 . 9.3 . . 0.1 . . . . . . . . . . . 4994 1 37 3JHNHA . 1 1 55 55 ASP H H 1 . . 1 1 55 55 ASP HA H 1 . 9.6 . . 0.1 . . . . . . . . . . . 4994 1 38 3JHNHA . 1 1 58 58 ILE H H 1 . . 1 1 58 58 ILE HA H 1 . 9.3 . . 0.1 . . . . . . . . . . . 4994 1 39 3JHNHA . 1 1 59 59 ASP H H 1 . . 1 1 59 59 ASP HA H 1 . 9.5 . . 0.1 . . . . . . . . . . . 4994 1 40 3JHNHA . 1 1 62 62 GLU H H 1 . . 1 1 62 62 GLU HA H 1 . 4.5 . . 0.1 . . . . . . . . . . . 4994 1 41 3JHNHA . 1 1 63 63 PHE H H 1 . . 1 1 63 63 PHE HA H 1 . 3.4 . . 0.1 . . . . . . . . . . . 4994 1 42 3JHNHA . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU HA H 1 . 3.7 . . 0.1 . . . . . . . . . . . 4994 1 43 3JHNHA . 1 1 65 65 GLU H H 1 . . 1 1 65 65 GLU HA H 1 . 5.3 . . 0.1 . . . . . . . . . . . 4994 1 44 3JHNHA . 1 1 66 66 PHE H H 1 . . 1 1 66 66 PHE HA H 1 . 4.5 . . 0.1 . . . . . . . . . . . 4994 1 45 3JHNHA . 1 1 67 67 MET H H 1 . . 1 1 67 67 MET HA H 1 . 5.2 . . 0.1 . . . . . . . . . . . 4994 1 46 3JHNHA . 1 1 68 68 LYS H H 1 . . 1 1 68 68 LYS HA H 1 . 5.0 . . 0.1 . . . . . . . . . . . 4994 1 47 3JHNHA . 1 1 70 70 VAL H H 1 . . 1 1 70 70 VAL HA H 1 . 8.5 . . 0.1 . . . . . . . . . . . 4994 1 48 3JHNHA . 1 1 71 71 GLU H H 1 . . 1 1 71 71 GLU HA H 1 . 7.0 . . 0.1 . . . . . . . . . . . 4994 1 stop_ save_