data_9500 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 9500 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Actin-binding domain of troponin TnI-TnC-TnT2 ternary complex' 'Structure analysis' . 9500 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 actin 9500 1 1 tropomyosin 9500 1 1 troponin 9500 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 9500 'Assigned chemical shift entry' . 9500 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 9500 _Entry.Title ; Structure of actin-interacting domain of troponin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-18 _Entry.Accession_date 2005-11-18 _Entry.Last_release_date 2009-05-21 _Entry.Original_release_date 2009-05-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Kenji Murakami . . . 9500 2 Fumiaki Yumoto . . . 9500 3 Shin-ya Ohki . . . 9500 4 Takuo Yasunaga . . . 9500 5 Masaru Tanokura . . . 9500 6 Takeyuki Wakabayashi . . . 9500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 9500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 9500 '15N chemical shifts' 48 9500 '1H chemical shifts' 48 9500 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-05-21 2005-11-18 original author . 9500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 10012 'Assigned chemical shift of actin-binding domain of troponin in Ca2+-free state' 9500 PDB 1VDI 'Solution structure of actin-binding domain of troponin in Ca2+-free state' 9500 PDB 1VDJ 'BMRB Entry Tracking System' 9500 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 9500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16061251 _Citation.Full_citation . _Citation.Title ; Structural Basis for Ca(2+)-regulated Muscle Relaxation at Interaction Sites of Troponin with Actin and Tropomyosin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 352 _Citation.Journal_issue 1 _Citation.Journal_ASTM JMOBAK _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD 0353 _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 178 _Citation.Page_last 201 _Citation.Year 2005 _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 Kenji Murakami . . . 9500 1 2 Fumiaki Yumoto . . . 9500 1 3 Shin-ya Ohki . . . 9500 1 4 Takuo Yasunaga . . . 9500 1 5 Masaru Tanokura . . . 9500 1 6 Takeyuki Wakabayashi . . . 9500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 9500 _Assembly.ID 1 _Assembly.Name 'troponin complex' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-protein complex' 9500 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 'Troponin I' 1 $TnI . . yes native no no . . . 9500 1 2 'Troponin C' . . . . no native no no . . . 9500 1 3 'Troponin T2' . . . . no native no no . . . 9500 1 4 'CALCIUM ION' 2 $CA . . no native no no . . . 9500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TnI _Entity.Sf_category entity _Entity.Sf_framecode TnI _Entity.Entry_ID 9500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TnI _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 ; KVNMDLRANLKQVKKEDTEK EKDLRDVGDWRKNIEEKSGM EGRKKMFEAGES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 10012 . TnI . . . . . 100.00 52 100.00 100.00 2.36e-26 . . . . 9500 1 2 no PDB 1VDI . "Solution Structure Of Actin-Binding Domain Of Troponin In Ca2+-Free State" . . . . . 100.00 52 100.00 100.00 2.36e-26 . . . . 9500 1 3 no PDB 1VDJ . "Solution Structure Of Actin-Binding Domain Of Troponin In Ca2+-Bound State" . . . . . 100.00 52 100.00 100.00 2.36e-26 . . . . 9500 1 4 no PDB 1YTZ . "Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Activated State" . . . . . 100.00 182 100.00 100.00 1.60e-26 . . . . 9500 1 5 no EMBL CAA27447 . "sTnI protein (aa 85-182), partial [Gallus gallus]" . . . . . 100.00 98 100.00 100.00 2.07e-26 . . . . 9500 1 6 no GB AAA61952 . "troponin I [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 1.94e-26 . . . . 9500 1 7 no GB AAB00122 . "troponin I [Coturnix coturnix]" . . . . . 100.00 183 100.00 100.00 1.94e-26 . . . . 9500 1 8 no GB ACU12238 . "troponin I, partial [Alectoris rufa]" . . . . . 88.46 67 100.00 100.00 7.45e-22 . . . . 9500 1 9 no GB ACU12239 . "troponin I, partial [Alectoris chukar]" . . . . . 88.46 67 100.00 100.00 7.45e-22 . . . . 9500 1 10 no GB EMC88037 . "Troponin I, fast skeletal muscle, partial [Columba livia]" . . . . . 100.00 178 100.00 100.00 1.70e-26 . . . . 9500 1 11 no REF NP_990748 . "troponin I, fast skeletal muscle [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 1.94e-26 . . . . 9500 1 12 no REF XP_002199061 . "PREDICTED: troponin I, fast skeletal muscle [Taeniopygia guttata]" . . . . . 100.00 183 98.08 98.08 1.92e-25 . . . . 9500 1 13 no REF XP_003206335 . "PREDICTED: troponin I, fast skeletal muscle [Meleagris gallopavo]" . . . . . 100.00 183 100.00 100.00 1.92e-26 . . . . 9500 1 14 no REF XP_003206336 . "PREDICTED: troponin I, fast skeletal muscle [Meleagris gallopavo]" . . . . . 100.00 183 100.00 100.00 1.92e-26 . . . . 9500 1 15 no REF XP_005019797 . "PREDICTED: troponin I, fast skeletal muscle isoform X1 [Anas platyrhynchos]" . . . . . 100.00 186 98.08 98.08 3.17e-25 . . . . 9500 1 16 no SP P68246 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 1.94e-26 . . . . 9500 1 17 no SP P68247 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Coturnix japonica]" . . . . . 100.00 183 100.00 100.00 1.94e-26 . . . . 9500 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 1 131 LYS . 9500 1 2 132 VAL . 9500 1 3 133 ASN . 9500 1 4 134 MET . 9500 1 5 135 ASP . 9500 1 6 136 LEU . 9500 1 7 137 ARG . 9500 1 8 138 ALA . 9500 1 9 139 ASN . 9500 1 10 140 LEU . 9500 1 11 141 LYS . 9500 1 12 142 GLN . 9500 1 13 143 VAL . 9500 1 14 144 LYS . 9500 1 15 145 LYS . 9500 1 16 146 GLU . 9500 1 17 147 ASP . 9500 1 18 148 THR . 9500 1 19 149 GLU . 9500 1 20 150 LYS . 9500 1 21 151 GLU . 9500 1 22 152 LYS . 9500 1 23 153 ASP . 9500 1 24 154 LEU . 9500 1 25 155 ARG . 9500 1 26 156 ASP . 9500 1 27 157 VAL . 9500 1 28 158 GLY . 9500 1 29 159 ASP . 9500 1 30 160 TRP . 9500 1 31 161 ARG . 9500 1 32 162 LYS . 9500 1 33 163 ASN . 9500 1 34 164 ILE . 9500 1 35 165 GLU . 9500 1 36 166 GLU . 9500 1 37 167 LYS . 9500 1 38 168 SER . 9500 1 39 169 GLY . 9500 1 40 170 MET . 9500 1 41 171 GLU . 9500 1 42 172 GLY . 9500 1 43 173 ARG . 9500 1 44 174 LYS . 9500 1 45 175 LYS . 9500 1 46 176 MET . 9500 1 47 177 PHE . 9500 1 48 178 GLU . 9500 1 49 179 ALA . 9500 1 50 180 GLY . 9500 1 51 181 GLU . 9500 1 52 182 SER . 9500 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 . LYS 1 1 9500 1 . VAL 2 2 9500 1 . ASN 3 3 9500 1 . MET 4 4 9500 1 . ASP 5 5 9500 1 . LEU 6 6 9500 1 . ARG 7 7 9500 1 . ALA 8 8 9500 1 . ASN 9 9 9500 1 . LEU 10 10 9500 1 . LYS 11 11 9500 1 . GLN 12 12 9500 1 . VAL 13 13 9500 1 . LYS 14 14 9500 1 . LYS 15 15 9500 1 . GLU 16 16 9500 1 . ASP 17 17 9500 1 . THR 18 18 9500 1 . GLU 19 19 9500 1 . LYS 20 20 9500 1 . GLU 21 21 9500 1 . LYS 22 22 9500 1 . ASP 23 23 9500 1 . LEU 24 24 9500 1 . ARG 25 25 9500 1 . ASP 26 26 9500 1 . VAL 27 27 9500 1 . GLY 28 28 9500 1 . ASP 29 29 9500 1 . TRP 30 30 9500 1 . ARG 31 31 9500 1 . LYS 32 32 9500 1 . ASN 33 33 9500 1 . ILE 34 34 9500 1 . GLU 35 35 9500 1 . GLU 36 36 9500 1 . LYS 37 37 9500 1 . SER 38 38 9500 1 . GLY 39 39 9500 1 . MET 40 40 9500 1 . GLU 41 41 9500 1 . GLY 42 42 9500 1 . ARG 43 43 9500 1 . LYS 44 44 9500 1 . LYS 45 45 9500 1 . MET 46 46 9500 1 . PHE 47 47 9500 1 . GLU 48 48 9500 1 . ALA 49 49 9500 1 . GLY 50 50 9500 1 . GLU 51 51 9500 1 . SER 52 52 9500 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 9500 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 9500 _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 $TnI . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 9500 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 9500 _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 $TnI . 'recombinant technology' 'Escherichia coli' . 'E. coli' 562 Escherichia coli . . . . . . . . . . . . . . . . pET3a . . . . . . 9500 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 9500 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Wed Dec 20 02:01:48 2006 ; _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 [Ca++] SMILES_CANONICAL CACTVS 2.87 9500 CA [Ca+2] SMILES OpenEye/OEToolkits 1.4.2 9500 CA [Ca+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 9500 CA InChI=1/Ca/q+2 INCHI InChi 1 9500 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(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 9500 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 . N . 2 . . . . no no . . . . . . . . . . . . . . . 9500 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 9500 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The troponin ternary complex high Ca2+' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Troponin I' '[U-13C; U-15N]' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 1 2 'Troponin C' 'natural abundance' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 1 3 'Troponin T2' 'natural abundance' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 1 4 KCl . . . . . . . 240 . . mM . . . . 9500 1 5 NaHCO3 . . . . . . . 0.3 . . mM . . . . 9500 1 6 MgCl2 . . . . . . . 3 . . mM . . . . 9500 1 7 CaCl2 . . . 2 $CA . . 0.1 . . mM . . . . 9500 1 8 H2O . . . . . . . 90 . . % . . . . 9500 1 9 D2O . . . . . . . 10 . . % . . . . 9500 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 9500 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The troponin ternary complex high Ca2+' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Troponin I' '[U-13C; U-15N]' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 2 2 'Troponin C' 'natural abundance' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 2 3 'Troponin T2' 'natural abundance' 1 $assembly . . . . . 0.8 1.2 mM . . . . 9500 2 4 KCl . . . . . . . 240 . . mM . . . . 9500 2 5 NaHCO3 . . . . . . . 0.3 . . mM . . . . 9500 2 6 MgCl2 . . . . . . . 3 . . mM . . . . 9500 2 7 CaCl2 . . . 2 $CA . . 0.1 . . mM . . . . 9500 2 8 D2O . . . . . . . 100 . . % . . . . 9500 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 9500 _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 pH 7 . pH 9500 1 temperature 298 . K 9500 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 9500 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 9500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 9500 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 9500 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 9500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 9500 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 9500 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 9500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 9500 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 9500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 9500 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 9500 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 750 . . . 9500 1 2 spectrometer_2 Varian INOVA . 500 . . . 9500 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 9500 _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 HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 2 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 3 HNCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 4 HN(CO)CA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 5 HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 6 H(CCO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 7 C(CO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 8 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 9 '2D 13C-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 10 '2D aromatic 13C-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 11 '3D 13C-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 12 '3D 15N-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 9500 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 9500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 9500 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na indirect 1.000000000 . . . . . . . . . 9500 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 9500 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_chemical_shifts_wCa _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_wCa _Assigned_chem_shift_list.Entry_ID 9500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCACB 1 $sample_1 isotropic 9500 1 2 CBCA(CO)NH 1 $sample_1 isotropic 9500 1 3 HNCA 1 $sample_1 isotropic 9500 1 4 HN(CO)CA 1 $sample_1 isotropic 9500 1 5 HNCO 1 $sample_1 isotropic 9500 1 6 H(CCO)NH 1 $sample_1 isotropic 9500 1 7 C(CO)NH 1 $sample_1 isotropic 9500 1 8 HCCH-TOCSY 1 $sample_1 isotropic 9500 1 9 '2D 13C-NOESY' 1 $sample_1 isotropic 9500 1 10 '2D aromatic 13C-edited NOESY' 2 $sample_2 isotropic 9500 1 11 '3D 13C-edited NOESY' 1 $sample_1 isotropic 9500 1 12 '3D 15N-edited NOESY' 1 $sample_1 isotropic 9500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET H H 1 8.513 . . 1 . . . . 134 MET H . 9500 1 2 . 1 1 4 4 MET N N 15 120.6 . . 1 . . . . 134 MET N . 9500 1 3 . 1 1 5 5 ASP CA C 13 55.8 . . 1 . . . . 135 ASP CA . 9500 1 4 . 1 1 5 5 ASP CB C 13 41.3 . . 1 . . . . 135 ASP CB . 9500 1 5 . 1 1 6 6 LEU H H 1 8.402 . . 1 . . . . 136 LEU H . 9500 1 6 . 1 1 6 6 LEU CA C 13 55.8 . . 1 . . . . 136 LEU CA . 9500 1 7 . 1 1 6 6 LEU CB C 13 41.3 . . 1 . . . . 136 LEU CB . 9500 1 8 . 1 1 6 6 LEU N N 15 119.5 . . 1 . . . . 136 LEU N . 9500 1 9 . 1 1 7 7 ARG H H 1 8.374 . . 1 . . . . 137 ARG H . 9500 1 10 . 1 1 7 7 ARG CA C 13 56.83 . . 1 . . . . 137 ARG CA . 9500 1 11 . 1 1 7 7 ARG CB C 13 30.3 . . 1 . . . . 137 ARG CB . 9500 1 12 . 1 1 7 7 ARG N N 15 119.7 . . 1 . . . . 137 ARG N . 9500 1 13 . 1 1 8 8 ALA H H 1 8.098 . . 1 . . . . 138 ALA H . 9500 1 14 . 1 1 8 8 ALA CA C 13 53.2 . . 1 . . . . 138 ALA CA . 9500 1 15 . 1 1 8 8 ALA CB C 13 19.45 . . 1 . . . . 138 ALA CB . 9500 1 16 . 1 1 8 8 ALA N N 15 123 . . 1 . . . . 138 ALA N . 9500 1 17 . 1 1 9 9 ASN H H 1 8.26 . . 1 . . . . 139 ASN H . 9500 1 18 . 1 1 9 9 ASN CA C 13 53.51 . . 1 . . . . 139 ASN CA . 9500 1 19 . 1 1 9 9 ASN CB C 13 38.83 . . 1 . . . . 139 ASN CB . 9500 1 20 . 1 1 9 9 ASN N N 15 116.8 . . 1 . . . . 139 ASN N . 9500 1 21 . 1 1 10 10 LEU H H 1 8.057 . . 1 . . . . 140 LEU H . 9500 1 22 . 1 1 10 10 LEU CA C 13 55.46 . . 1 . . . . 140 LEU CA . 9500 1 23 . 1 1 10 10 LEU CB C 13 42.24 . . 1 . . . . 140 LEU CB . 9500 1 24 . 1 1 10 10 LEU N N 15 121.6 . . 1 . . . . 140 LEU N . 9500 1 25 . 1 1 11 11 LYS H H 1 8.151 . . 1 . . . . 141 LYS H . 9500 1 26 . 1 1 11 11 LYS CA C 13 56.59 . . 1 . . . . 141 LYS CA . 9500 1 27 . 1 1 11 11 LYS CB C 13 32.92 . . 1 . . . . 141 LYS CB . 9500 1 28 . 1 1 11 11 LYS N N 15 121 . . 1 . . . . 141 LYS N . 9500 1 29 . 1 1 12 12 GLN H H 1 8.255 . . 1 . . . . 142 GLN H . 9500 1 30 . 1 1 12 12 GLN CA C 13 55.8 . . 1 . . . . 142 GLN CA . 9500 1 31 . 1 1 12 12 GLN CB C 13 29.6 . . 1 . . . . 142 GLN CB . 9500 1 32 . 1 1 12 12 GLN N N 15 121.3 . . 1 . . . . 142 GLN N . 9500 1 33 . 1 1 13 13 VAL H H 1 8.188 . . 1 . . . . 143 VAL H . 9500 1 34 . 1 1 13 13 VAL CA C 13 62.38 . . 1 . . . . 143 VAL CA . 9500 1 35 . 1 1 13 13 VAL CB C 13 32.89 . . 1 . . . . 143 VAL CB . 9500 1 36 . 1 1 13 13 VAL N N 15 122.1 . . 1 . . . . 143 VAL N . 9500 1 37 . 1 1 14 14 LYS H H 1 8.451 . . 1 . . . . 144 LYS H . 9500 1 38 . 1 1 14 14 LYS CA C 13 56.06 . . 1 . . . . 144 LYS CA . 9500 1 39 . 1 1 14 14 LYS CB C 13 33.34 . . 1 . . . . 144 LYS CB . 9500 1 40 . 1 1 14 14 LYS N N 15 125.9 . . 1 . . . . 144 LYS N . 9500 1 41 . 1 1 15 15 LYS H H 1 8.483 . . 1 . . . . 145 LYS H . 9500 1 42 . 1 1 15 15 LYS CA C 13 56.58 . . 1 . . . . 145 LYS CA . 9500 1 43 . 1 1 15 15 LYS CB C 13 33.33 . . 1 . . . . 145 LYS CB . 9500 1 44 . 1 1 15 15 LYS N N 15 124.4 . . 1 . . . . 145 LYS N . 9500 1 45 . 1 1 16 16 GLU H H 1 8.657 . . 1 . . . . 146 GLU H . 9500 1 46 . 1 1 16 16 GLU CA C 13 56.7 . . 1 . . . . 146 GLU CA . 9500 1 47 . 1 1 16 16 GLU CB C 13 30.52 . . 1 . . . . 146 GLU CB . 9500 1 48 . 1 1 16 16 GLU N N 15 122.2 . . 1 . . . . 146 GLU N . 9500 1 49 . 1 1 17 17 ASP H H 1 8.463 . . 1 . . . . 147 ASP H . 9500 1 50 . 1 1 17 17 ASP CA C 13 54.66 . . 1 . . . . 147 ASP CA . 9500 1 51 . 1 1 17 17 ASP CB C 13 41.21 . . 1 . . . . 147 ASP CB . 9500 1 52 . 1 1 17 17 ASP N N 15 121.8 . . 1 . . . . 147 ASP N . 9500 1 53 . 1 1 18 18 THR H H 1 8.115 . . 1 . . . . 148 THR H . 9500 1 54 . 1 1 18 18 THR CA C 13 62.36 . . 1 . . . . 148 THR CA . 9500 1 55 . 1 1 18 18 THR CB C 13 69.55 . . 1 . . . . 148 THR CB . 9500 1 56 . 1 1 18 18 THR N N 15 113.9 . . 1 . . . . 148 THR N . 9500 1 57 . 1 1 19 19 GLU H H 1 8.406 . . 1 . . . . 149 GLU H . 9500 1 58 . 1 1 19 19 GLU CA C 13 57.02 . . 1 . . . . 149 GLU CA . 9500 1 59 . 1 1 19 19 GLU CB C 13 30.18 . . 1 . . . . 149 GLU CB . 9500 1 60 . 1 1 19 19 GLU N N 15 122.8 . . 1 . . . . 149 GLU N . 9500 1 61 . 1 1 20 20 LYS H H 1 8.181 . . 1 . . . . 150 LYS H . 9500 1 62 . 1 1 20 20 LYS CA C 13 56.8 . . 1 . . . . 150 LYS CA . 9500 1 63 . 1 1 20 20 LYS CB C 13 33.13 . . 1 . . . . 150 LYS CB . 9500 1 64 . 1 1 20 20 LYS N N 15 121.7 . . 1 . . . . 150 LYS N . 9500 1 65 . 1 1 21 21 GLU H H 1 8.377 . . 1 . . . . 151 GLU H . 9500 1 66 . 1 1 21 21 GLU CA C 13 56.99 . . 1 . . . . 151 GLU CA . 9500 1 67 . 1 1 21 21 GLU CB C 13 30.13 . . 1 . . . . 151 GLU CB . 9500 1 68 . 1 1 21 21 GLU N N 15 121.3 . . 1 . . . . 151 GLU N . 9500 1 69 . 1 1 22 22 LYS H H 1 8.22 . . 1 . . . . 152 LYS H . 9500 1 70 . 1 1 22 22 LYS CA C 13 56.88 . . 1 . . . . 152 LYS CA . 9500 1 71 . 1 1 22 22 LYS CB C 13 33.23 . . 1 . . . . 152 LYS CB . 9500 1 72 . 1 1 22 22 LYS N N 15 121.7 . . 1 . . . . 152 LYS N . 9500 1 73 . 1 1 23 23 ASP H H 1 8.354 . . 1 . . . . 153 ASP H . 9500 1 74 . 1 1 23 23 ASP CA C 13 54.45 . . 1 . . . . 153 ASP CA . 9500 1 75 . 1 1 23 23 ASP CB C 13 41.4 . . 1 . . . . 153 ASP CB . 9500 1 76 . 1 1 23 23 ASP N N 15 121.2 . . 1 . . . . 153 ASP N . 9500 1 77 . 1 1 24 24 LEU H H 1 8.188 . . 1 . . . . 154 LEU H . 9500 1 78 . 1 1 24 24 LEU CA C 13 55.5 . . 1 . . . . 154 LEU CA . 9500 1 79 . 1 1 24 24 LEU CB C 13 42.06 . . 1 . . . . 154 LEU CB . 9500 1 80 . 1 1 24 24 LEU N N 15 123 . . 1 . . . . 154 LEU N . 9500 1 81 . 1 1 25 25 ARG H H 1 8.241 . . 1 . . . . 155 ARG H . 9500 1 82 . 1 1 25 25 ARG CA C 13 56.63 . . 1 . . . . 155 ARG CA . 9500 1 83 . 1 1 25 25 ARG CB C 13 30.82 . . 1 . . . . 155 ARG CB . 9500 1 84 . 1 1 25 25 ARG N N 15 120.7 . . 1 . . . . 155 ARG N . 9500 1 85 . 1 1 26 26 ASP H H 1 8.331 . . 1 . . . . 156 ASP H . 9500 1 86 . 1 1 26 26 ASP CA C 13 54.39 . . 1 . . . . 156 ASP CA . 9500 1 87 . 1 1 26 26 ASP CB C 13 41.4 . . 1 . . . . 156 ASP CB . 9500 1 88 . 1 1 26 26 ASP N N 15 120.9 . . 1 . . . . 156 ASP N . 9500 1 89 . 1 1 27 27 VAL H H 1 8.043 . . 1 . . . . 157 VAL H . 9500 1 90 . 1 1 27 27 VAL CA C 13 62.51 . . 1 . . . . 157 VAL CA . 9500 1 91 . 1 1 27 27 VAL CB C 13 32.66 . . 1 . . . . 157 VAL CB . 9500 1 92 . 1 1 27 27 VAL N N 15 119.4 . . 1 . . . . 157 VAL N . 9500 1 93 . 1 1 28 28 GLY H H 1 8.405 . . 1 . . . . 158 GLY H . 9500 1 94 . 1 1 28 28 GLY CA C 13 45.56 . . 1 . . . . 158 GLY CA . 9500 1 95 . 1 1 28 28 GLY N N 15 111.1 . . 1 . . . . 158 GLY N . 9500 1 96 . 1 1 29 29 ASP H H 1 8.213 . . 1 . . . . 159 ASP H . 9500 1 97 . 1 1 29 29 ASP CA C 13 54.45 . . 1 . . . . 159 ASP CA . 9500 1 98 . 1 1 29 29 ASP CB C 13 41.07 . . 1 . . . . 159 ASP CB . 9500 1 99 . 1 1 29 29 ASP N N 15 121 . . 1 . . . . 159 ASP N . 9500 1 100 . 1 1 30 30 TRP H H 1 7.979 . . 1 . . . . 160 TRP H . 9500 1 101 . 1 1 30 30 TRP CA C 13 57.93 . . 1 . . . . 160 TRP CA . 9500 1 102 . 1 1 30 30 TRP CB C 13 29 . . 1 . . . . 160 TRP CB . 9500 1 103 . 1 1 30 30 TRP N N 15 122 . . 1 . . . . 160 TRP N . 9500 1 104 . 1 1 31 31 ARG H H 1 7.786 . . 1 . . . . 161 ARG H . 9500 1 105 . 1 1 31 31 ARG CA C 13 56.96 . . 1 . . . . 161 ARG CA . 9500 1 106 . 1 1 31 31 ARG CB C 13 30.23 . . 1 . . . . 161 ARG CB . 9500 1 107 . 1 1 31 31 ARG N N 15 121.4 . . 1 . . . . 161 ARG N . 9500 1 108 . 1 1 32 32 LYS H H 1 7.885 . . 1 . . . . 162 LYS H . 9500 1 109 . 1 1 32 32 LYS CA C 13 56.79 . . 1 . . . . 162 LYS CA . 9500 1 110 . 1 1 32 32 LYS CB C 13 32.97 . . 1 . . . . 162 LYS CB . 9500 1 111 . 1 1 32 32 LYS N N 15 120.4 . . 1 . . . . 162 LYS N . 9500 1 112 . 1 1 33 33 ASN H H 1 8.252 . . 1 . . . . 163 ASN H . 9500 1 113 . 1 1 33 33 ASN CA C 13 53.62 . . 1 . . . . 163 ASN CA . 9500 1 114 . 1 1 33 33 ASN CB C 13 38.84 . . 1 . . . . 163 ASN CB . 9500 1 115 . 1 1 33 33 ASN N N 15 118.8 . . 1 . . . . 163 ASN N . 9500 1 116 . 1 1 34 34 ILE H H 1 7.974 . . 1 . . . . 164 ILE H . 9500 1 117 . 1 1 34 34 ILE CA C 13 61.66 . . 1 . . . . 164 ILE CA . 9500 1 118 . 1 1 34 34 ILE CB C 13 38.78 . . 1 . . . . 164 ILE CB . 9500 1 119 . 1 1 34 34 ILE N N 15 120.4 . . 1 . . . . 164 ILE N . 9500 1 120 . 1 1 35 35 GLU H H 1 8.394 . . 1 . . . . 165 GLU H . 9500 1 121 . 1 1 35 35 GLU CA C 13 56.97 . . 1 . . . . 165 GLU CA . 9500 1 122 . 1 1 35 35 GLU CB C 13 30.34 . . 1 . . . . 165 GLU CB . 9500 1 123 . 1 1 35 35 GLU N N 15 124 . . 1 . . . . 165 GLU N . 9500 1 124 . 1 1 36 36 GLU H H 1 8.374 . . 1 . . . . 166 GLU H . 9500 1 125 . 1 1 36 36 GLU CA C 13 56.81 . . 1 . . . . 166 GLU CA . 9500 1 126 . 1 1 36 36 GLU CB C 13 30.3 . . 1 . . . . 166 GLU CB . 9500 1 127 . 1 1 36 36 GLU N N 15 122.3 . . 1 . . . . 166 GLU N . 9500 1 128 . 1 1 37 37 LYS H H 1 8.352 . . 1 . . . . 167 LYS H . 9500 1 129 . 1 1 37 37 LYS CA C 13 56.56 . . 1 . . . . 167 LYS CA . 9500 1 130 . 1 1 37 37 LYS CB C 13 33.05 . . 1 . . . . 167 LYS CB . 9500 1 131 . 1 1 37 37 LYS N N 15 122.2 . . 1 . . . . 167 LYS N . 9500 1 132 . 1 1 38 38 SER H H 1 8.405 . . 1 . . . . 168 SER H . 9500 1 133 . 1 1 38 38 SER CA C 13 58.77 . . 1 . . . . 168 SER CA . 9500 1 134 . 1 1 38 38 SER CB C 13 63.83 . . 1 . . . . 168 SER CB . 9500 1 135 . 1 1 38 38 SER N N 15 116.6 . . 1 . . . . 168 SER N . 9500 1 136 . 1 1 39 39 GLY H H 1 8.529 . . 1 . . . . 169 GLY H . 9500 1 137 . 1 1 39 39 GLY CA C 13 45.66 . . 1 . . . . 169 GLY CA . 9500 1 138 . 1 1 39 39 GLY N N 15 110.9 . . 1 . . . . 169 GLY N . 9500 1 139 . 1 1 40 40 MET H H 1 8.263 . . 1 . . . . 170 MET H . 9500 1 140 . 1 1 40 40 MET CA C 13 55.82 . . 1 . . . . 170 MET CA . 9500 1 141 . 1 1 40 40 MET CB C 13 32.86 . . 1 . . . . 170 MET CB . 9500 1 142 . 1 1 40 40 MET N N 15 119.7 . . 1 . . . . 170 MET N . 9500 1 143 . 1 1 41 41 GLU H H 1 8.612 . . 1 . . . . 171 GLU H . 9500 1 144 . 1 1 41 41 GLU CA C 13 57.46 . . 1 . . . . 171 GLU CA . 9500 1 145 . 1 1 41 41 GLU CB C 13 29.96 . . 1 . . . . 171 GLU CB . 9500 1 146 . 1 1 41 41 GLU N N 15 121.5 . . 1 . . . . 171 GLU N . 9500 1 147 . 1 1 42 42 GLY H H 1 8.43 . . 1 . . . . 172 GLY H . 9500 1 148 . 1 1 42 42 GLY CA C 13 45.58 . . 1 . . . . 172 GLY CA . 9500 1 149 . 1 1 42 42 GLY N N 15 109.6 . . 1 . . . . 172 GLY N . 9500 1 150 . 1 1 43 43 ARG H H 1 8.054 . . 1 . . . . 173 ARG H . 9500 1 151 . 1 1 43 43 ARG CA C 13 56.4 . . 1 . . . . 173 ARG CA . 9500 1 152 . 1 1 43 43 ARG CB C 13 30.79 . . 1 . . . . 173 ARG CB . 9500 1 153 . 1 1 43 43 ARG N N 15 120.5 . . 1 . . . . 173 ARG N . 9500 1 154 . 1 1 44 44 LYS H H 1 8.285 . . 1 . . . . 174 LYS H . 9500 1 155 . 1 1 44 44 LYS CA C 13 56.58 . . 1 . . . . 174 LYS CA . 9500 1 156 . 1 1 44 44 LYS CB C 13 33.23 . . 1 . . . . 174 LYS CB . 9500 1 157 . 1 1 44 44 LYS N N 15 122.3 . . 1 . . . . 174 LYS N . 9500 1 158 . 1 1 45 45 LYS H H 1 8.303 . . 1 . . . . 175 LYS H . 9500 1 159 . 1 1 45 45 LYS CA C 13 56.53 . . 1 . . . . 175 LYS CA . 9500 1 160 . 1 1 45 45 LYS CB C 13 33 . . 1 . . . . 175 LYS CB . 9500 1 161 . 1 1 45 45 LYS N N 15 122.4 . . 1 . . . . 175 LYS N . 9500 1 162 . 1 1 46 46 MET H H 1 8.307 . . 1 . . . . 176 MET H . 9500 1 163 . 1 1 46 46 MET CA C 13 55.81 . . 1 . . . . 176 MET CA . 9500 1 164 . 1 1 46 46 MET CB C 13 32.97 . . 1 . . . . 176 MET CB . 9500 1 165 . 1 1 46 46 MET N N 15 121.3 . . 1 . . . . 176 MET N . 9500 1 166 . 1 1 47 47 PHE H H 1 8.195 . . 1 . . . . 177 PHE H . 9500 1 167 . 1 1 47 47 PHE CA C 13 57.75 . . 1 . . . . 177 PHE CA . 9500 1 168 . 1 1 47 47 PHE CB C 13 39.65 . . 1 . . . . 177 PHE CB . 9500 1 169 . 1 1 47 47 PHE N N 15 120.5 . . 1 . . . . 177 PHE N . 9500 1 170 . 1 1 48 48 GLU H H 1 8.344 . . 1 . . . . 178 GLU H . 9500 1 171 . 1 1 48 48 GLU CA C 13 56.38 . . 1 . . . . 178 GLU CA . 9500 1 172 . 1 1 48 48 GLU CB C 13 30.67 . . 1 . . . . 178 GLU CB . 9500 1 173 . 1 1 48 48 GLU N N 15 122.6 . . 1 . . . . 178 GLU N . 9500 1 174 . 1 1 49 49 ALA H H 1 8.338 . . 1 . . . . 179 ALA H . 9500 1 175 . 1 1 49 49 ALA CA C 13 52.8 . . 1 . . . . 179 ALA CA . 9500 1 176 . 1 1 49 49 ALA CB C 13 19.33 . . 1 . . . . 179 ALA CB . 9500 1 177 . 1 1 49 49 ALA N N 15 125 . . 1 . . . . 179 ALA N . 9500 1 178 . 1 1 50 50 GLY H H 1 8.365 . . 1 . . . . 180 GLY H . 9500 1 179 . 1 1 50 50 GLY CA C 13 45.24 . . 1 . . . . 180 GLY CA . 9500 1 180 . 1 1 50 50 GLY N N 15 108.2 . . 1 . . . . 180 GLY N . 9500 1 181 . 1 1 51 51 GLU H H 1 8.254 . . 1 . . . . 181 GLU H . 9500 1 182 . 1 1 51 51 GLU CA C 13 56.47 . . 1 . . . . 181 GLU CA . 9500 1 183 . 1 1 51 51 GLU CB C 13 30.76 . . 1 . . . . 181 GLU CB . 9500 1 184 . 1 1 51 51 GLU N N 15 120.8 . . 1 . . . . 181 GLU N . 9500 1 185 . 1 1 52 52 SER H H 1 8.023 . . 1 . . . . 182 SER H . 9500 1 186 . 1 1 52 52 SER CA C 13 60.02 . . 1 . . . . 182 SER CA . 9500 1 187 . 1 1 52 52 SER CB C 13 64.96 . . 1 . . . . 182 SER CB . 9500 1 188 . 1 1 52 52 SER N N 15 122.2 . . 1 . . . . 182 SER N . 9500 1 stop_ save_