data_4454 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4454 _Entry.Title ; 1H and 15N Chemical Shift Assignments for Titin Z-repeat 7 in the Complex with Alpha-actinin C-terminal EF-hands ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-11-10 _Entry.Accession_date 1999-11-10 _Entry.Last_release_date 2000-03-22 _Entry.Original_release_date 2000-03-22 _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 R. Atkinson . Andrew . 4454 2 Catherine Joseph . . . 4454 3 Fabrizio 'Dal Piaz' . . . 4454 4 Leyla Birolo . . . 4454 5 Gunter Stier . . . 4454 6 Piero Pucci . . . 4454 7 Annalisa Pastore . . . 4454 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4454 coupling_constants 1 4454 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 174 4454 '15N chemical shifts' 31 4454 'coupling constants' 31 4454 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 . . 2000-03-22 1999-11-11 original author . 4454 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4454 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The Binding of Alpha-actinin to Titin: Implications for Z-disk Assembly' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue na _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 R. Atkinson . Andrew . 4454 1 2 Catherine Joseph . . . 4454 1 3 Fabrizio 'Dal Piaz' . . . 4454 1 4 Leyla Birolo . . . 4454 1 5 Gunter Stier . . . 4454 1 6 Piero Pucci . . . 4454 1 7 Annalisa Pastore . . . 4454 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 4454 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 92250531 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 4454 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97092327 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_actinin_titin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_actinin_titin _Assembly.Entry_ID 4454 _Assembly.ID 1 _Assembly.Name 'alpha-actinin/titin complex' _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 'fully reduced' _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 dimer 4454 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 'alpha-actinin_C-terminal EF-hands' 1 $EF34 . . . native . . . . . 4454 1 2 'titin Z-repeat 7' 2 $ZR7 . . . native . . . . . 4454 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alpha-actinin/titin complex' system 4454 1 actinin/titin abbreviation 4454 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'components of Z-disk in muscle sarcomere' 4454 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EF34 _Entity.Sf_category entity _Entity.Sf_framecode EF34 _Entity.Entry_ID 4454 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha-actinin C-terminal EF-hands' _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 ; GAMADTDTAEQVIASFRILA SDKPYILAEELRRELPPDQA QYCIKRMPAYSGPGSVPGAL DYAAFSSALYGESDL ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'fully reduced' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8071.05 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'reported molecular mass is for unlabelled protein"' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 17626 . Act2-EF34 . . . . . 100.00 75 100.00 100.00 6.08e-45 . . . . 4454 1 2 no BMRB 17627 . Act2-EF34 . . . . . 100.00 75 100.00 100.00 6.08e-45 . . . . 4454 1 3 no BMRB 4453 . "alpha-actinin C-terminal EF-hands" . . . . . 100.00 75 100.00 100.00 6.08e-45 . . . . 4454 1 4 no PDB 1H8B . "Ef-Hands 3,4 From Alpha-Actinin Z-Repeat 7 From Titin" . . . . . 100.00 75 100.00 100.00 6.08e-45 . . . . 4454 1 5 no PDB 4D1E . "The Crystal Structure Of Human Muscle Alpha-actinin-2" . . . . . 96.00 876 100.00 100.00 1.12e-40 . . . . 4454 1 6 no DBJ BAB22865 . "unnamed protein product [Mus musculus]" . . . . . 96.00 225 97.22 97.22 2.48e-41 . . . . 4454 1 7 no DBJ BAD92758 . "actinin, alpha 2 variant [Homo sapiens]" . . . . . 96.00 664 100.00 100.00 1.56e-40 . . . . 4454 1 8 no DBJ BAG37672 . "unnamed protein product [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 1.10e-40 . . . . 4454 1 9 no DBJ BAH11921 . "unnamed protein product [Homo sapiens]" . . . . . 96.00 803 98.61 98.61 2.68e-40 . . . . 4454 1 10 no DBJ BAH12587 . "unnamed protein product [Homo sapiens]" . . . . . 96.00 679 100.00 100.00 1.75e-40 . . . . 4454 1 11 no EMBL CAB61269 . "alpha-actinin 2 protein [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 12 no GB AAA51583 . "alpha-actinin [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 13 no GB AAF76325 . "alpha-actinin 2 [Mus musculus]" . . . . . 96.00 894 97.22 97.22 1.64e-39 . . . . 4454 1 14 no GB AAH47901 . "Actinin, alpha 2 [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 15 no GB AAH51770 . "Actinin, alpha 2 [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 16 no GB AAH89579 . "Actinin alpha 2 [Mus musculus]" . . . . . 96.00 894 97.22 97.22 1.75e-39 . . . . 4454 1 17 no REF NP_001029807 . "alpha-actinin-2 [Bos taurus]" . . . . . 96.00 894 98.61 98.61 3.51e-40 . . . . 4454 1 18 no REF NP_001094 . "alpha-actinin-2 isoform 1 [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 19 no REF NP_001163796 . "alpha-actinin-2 [Rattus norvegicus]" . . . . . 96.00 894 97.22 97.22 1.93e-39 . . . . 4454 1 20 no REF NP_001230595 . "alpha-actinin-2 [Sus scrofa]" . . . . . 96.00 894 98.61 98.61 3.80e-40 . . . . 4454 1 21 no REF NP_001265272 . "alpha-actinin-2 isoform 2 [Homo sapiens]" . . . . . 96.00 894 100.00 100.00 1.10e-40 . . . . 4454 1 22 no SP P35609 . "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" . . . . . 96.00 894 100.00 100.00 9.84e-41 . . . . 4454 1 23 no SP Q3ZC55 . "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" . . . . . 96.00 894 98.61 98.61 3.51e-40 . . . . 4454 1 24 no SP Q9JI91 . "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" . . . . . 96.00 894 97.22 97.22 1.93e-39 . . . . 4454 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha-actinin C-terminal EF-hands' common 4454 1 EF34 abbreviation 4454 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 . GLY . 4454 1 2 . ALA . 4454 1 3 . MET . 4454 1 4 . ALA . 4454 1 5 . ASP . 4454 1 6 . THR . 4454 1 7 . ASP . 4454 1 8 . THR . 4454 1 9 . ALA . 4454 1 10 . GLU . 4454 1 11 . GLN . 4454 1 12 . VAL . 4454 1 13 . ILE . 4454 1 14 . ALA . 4454 1 15 . SER . 4454 1 16 . PHE . 4454 1 17 . ARG . 4454 1 18 . ILE . 4454 1 19 . LEU . 4454 1 20 . ALA . 4454 1 21 . SER . 4454 1 22 . ASP . 4454 1 23 . LYS . 4454 1 24 . PRO . 4454 1 25 . TYR . 4454 1 26 . ILE . 4454 1 27 . LEU . 4454 1 28 . ALA . 4454 1 29 . GLU . 4454 1 30 . GLU . 4454 1 31 . LEU . 4454 1 32 . ARG . 4454 1 33 . ARG . 4454 1 34 . GLU . 4454 1 35 . LEU . 4454 1 36 . PRO . 4454 1 37 . PRO . 4454 1 38 . ASP . 4454 1 39 . GLN . 4454 1 40 . ALA . 4454 1 41 . GLN . 4454 1 42 . TYR . 4454 1 43 . CYS . 4454 1 44 . ILE . 4454 1 45 . LYS . 4454 1 46 . ARG . 4454 1 47 . MET . 4454 1 48 . PRO . 4454 1 49 . ALA . 4454 1 50 . TYR . 4454 1 51 . SER . 4454 1 52 . GLY . 4454 1 53 . PRO . 4454 1 54 . GLY . 4454 1 55 . SER . 4454 1 56 . VAL . 4454 1 57 . PRO . 4454 1 58 . GLY . 4454 1 59 . ALA . 4454 1 60 . LEU . 4454 1 61 . ASP . 4454 1 62 . TYR . 4454 1 63 . ALA . 4454 1 64 . ALA . 4454 1 65 . PHE . 4454 1 66 . SER . 4454 1 67 . SER . 4454 1 68 . ALA . 4454 1 69 . LEU . 4454 1 70 . TYR . 4454 1 71 . GLY . 4454 1 72 . GLU . 4454 1 73 . SER . 4454 1 74 . ASP . 4454 1 75 . LEU . 4454 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 4454 1 . ALA 2 2 4454 1 . MET 3 3 4454 1 . ALA 4 4 4454 1 . ASP 5 5 4454 1 . THR 6 6 4454 1 . ASP 7 7 4454 1 . THR 8 8 4454 1 . ALA 9 9 4454 1 . GLU 10 10 4454 1 . GLN 11 11 4454 1 . VAL 12 12 4454 1 . ILE 13 13 4454 1 . ALA 14 14 4454 1 . SER 15 15 4454 1 . PHE 16 16 4454 1 . ARG 17 17 4454 1 . ILE 18 18 4454 1 . LEU 19 19 4454 1 . ALA 20 20 4454 1 . SER 21 21 4454 1 . ASP 22 22 4454 1 . LYS 23 23 4454 1 . PRO 24 24 4454 1 . TYR 25 25 4454 1 . ILE 26 26 4454 1 . LEU 27 27 4454 1 . ALA 28 28 4454 1 . GLU 29 29 4454 1 . GLU 30 30 4454 1 . LEU 31 31 4454 1 . ARG 32 32 4454 1 . ARG 33 33 4454 1 . GLU 34 34 4454 1 . LEU 35 35 4454 1 . PRO 36 36 4454 1 . PRO 37 37 4454 1 . ASP 38 38 4454 1 . GLN 39 39 4454 1 . ALA 40 40 4454 1 . GLN 41 41 4454 1 . TYR 42 42 4454 1 . CYS 43 43 4454 1 . ILE 44 44 4454 1 . LYS 45 45 4454 1 . ARG 46 46 4454 1 . MET 47 47 4454 1 . PRO 48 48 4454 1 . ALA 49 49 4454 1 . TYR 50 50 4454 1 . SER 51 51 4454 1 . GLY 52 52 4454 1 . PRO 53 53 4454 1 . GLY 54 54 4454 1 . SER 55 55 4454 1 . VAL 56 56 4454 1 . PRO 57 57 4454 1 . GLY 58 58 4454 1 . ALA 59 59 4454 1 . LEU 60 60 4454 1 . ASP 61 61 4454 1 . TYR 62 62 4454 1 . ALA 63 63 4454 1 . ALA 64 64 4454 1 . PHE 65 65 4454 1 . SER 66 66 4454 1 . SER 67 67 4454 1 . ALA 68 68 4454 1 . LEU 69 69 4454 1 . TYR 70 70 4454 1 . GLY 71 71 4454 1 . GLU 72 72 4454 1 . SER 73 73 4454 1 . ASP 74 74 4454 1 . LEU 75 75 4454 1 stop_ save_ save_ZR7 _Entity.Sf_category entity _Entity.Sf_framecode ZR7 _Entity.Entry_ID 4454 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'titin Z-repeat 7' _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 ; MGKVGVGKKAEAVATVVAAV DQARVREPREPGLPEDSYAQ QTTLEYGYKEH ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5659.33 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'reported molecular mass is for unlabelled protein' _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 . . EMBL CAA77028 . 'titin [Oryctolagus cuniculus]' . . . . . 98.04 2000 100.00 100.00 2.13e-12 . . . . 4454 2 . . PDB 1H8B . 'Ef-Hands 3,4 From Alpha-Actinin Z-Repeat 7 From Titin' . . . . . 100.00 53 100.00 100.00 9.80e-21 . . . . 4454 2 . . BMRB 4453 . 'titin Z-repeat 7' . . . . . 100.00 53 100.00 100.00 9.80e-21 . . . . 4454 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'titin Z-repeat 7' common 4454 2 ZR7 abbreviation 4454 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 . MET . 4454 2 2 . GLY . 4454 2 3 . LYS . 4454 2 4 . VAL . 4454 2 5 . GLY . 4454 2 6 . VAL . 4454 2 7 . GLY . 4454 2 8 . LYS . 4454 2 9 . LYS . 4454 2 10 . ALA . 4454 2 11 . GLU . 4454 2 12 . ALA . 4454 2 13 . VAL . 4454 2 14 . ALA . 4454 2 15 . THR . 4454 2 16 . VAL . 4454 2 17 . VAL . 4454 2 18 . ALA . 4454 2 19 . ALA . 4454 2 20 . VAL . 4454 2 21 . ASP . 4454 2 22 . GLN . 4454 2 23 . ALA . 4454 2 24 . ARG . 4454 2 25 . VAL . 4454 2 26 . ARG . 4454 2 27 . GLU . 4454 2 28 . PRO . 4454 2 29 . ARG . 4454 2 30 . GLU . 4454 2 31 . PRO . 4454 2 32 . GLY . 4454 2 33 . LEU . 4454 2 34 . PRO . 4454 2 35 . GLU . 4454 2 36 . ASP . 4454 2 37 . SER . 4454 2 38 . TYR . 4454 2 39 . ALA . 4454 2 40 . GLN . 4454 2 41 . GLN . 4454 2 42 . THR . 4454 2 43 . THR . 4454 2 44 . LEU . 4454 2 45 . GLU . 4454 2 46 . TYR . 4454 2 47 . GLY . 4454 2 48 . TYR . 4454 2 49 . LYS . 4454 2 50 . GLU . 4454 2 51 . HIS . 4454 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 . MET 1 1 4454 2 . GLY 2 2 4454 2 . LYS 3 3 4454 2 . VAL 4 4 4454 2 . GLY 5 5 4454 2 . VAL 6 6 4454 2 . GLY 7 7 4454 2 . LYS 8 8 4454 2 . LYS 9 9 4454 2 . ALA 10 10 4454 2 . GLU 11 11 4454 2 . ALA 12 12 4454 2 . VAL 13 13 4454 2 . ALA 14 14 4454 2 . THR 15 15 4454 2 . VAL 16 16 4454 2 . VAL 17 17 4454 2 . ALA 18 18 4454 2 . ALA 19 19 4454 2 . VAL 20 20 4454 2 . ASP 21 21 4454 2 . GLN 22 22 4454 2 . ALA 23 23 4454 2 . ARG 24 24 4454 2 . VAL 25 25 4454 2 . ARG 26 26 4454 2 . GLU 27 27 4454 2 . PRO 28 28 4454 2 . ARG 29 29 4454 2 . GLU 30 30 4454 2 . PRO 31 31 4454 2 . GLY 32 32 4454 2 . LEU 33 33 4454 2 . PRO 34 34 4454 2 . GLU 35 35 4454 2 . ASP 36 36 4454 2 . SER 37 37 4454 2 . TYR 38 38 4454 2 . ALA 39 39 4454 2 . GLN 40 40 4454 2 . GLN 41 41 4454 2 . THR 42 42 4454 2 . THR 43 43 4454 2 . LEU 44 44 4454 2 . GLU 45 45 4454 2 . TYR 46 46 4454 2 . GLY 47 47 4454 2 . TYR 48 48 4454 2 . LYS 49 49 4454 2 . GLU 50 50 4454 2 . HIS 51 51 4454 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4454 _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 $EF34 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . 'skeletal muscle' . . . . . . . . . . . . . . . . 4454 1 2 2 $ZR7 . 9986 organism . 'Oryctolagus cuniculus' Rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . . 'cardiac muscle' . . . . . . . . . . . . . . . . 4454 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 4454 _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 $EF34 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4454 1 2 2 $ZR7 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4454 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4454 _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 'alpha-actinin C-terminal EF-hands' . . . 1 $EF34 . . 0.7 . . mM . . . . 4454 1 2 'titin Z-repeat 7' [U-15N] . . 2 $ZR7 . . 0.7 . . mM . . . . 4454 1 3 'sodium phosphate' . . . . . . . 20.0 . . mM . . . . 4454 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4454 _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 6.6 0.1 na 4454 1 temperature 300 0.5 K 4454 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4454 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4454 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4454 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 4454 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4454 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4454 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 4454 _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_one Varian UnityPlus . 500 . . . 4454 1 2 NMR_spectrometer_two Varian UnityPlus . 600 . . . 4454 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 4454 _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 NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 4 '3D 15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 5 '3D 15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 6 '3D HNHA' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 1 7 '3D HNHB' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4454 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 4454 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4454 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 4454 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-15N HSQC' _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 4454 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N NOESY-HSQC' _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 4454 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N TOCSY-HSQC' _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 4454 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _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 4454 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHB' _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 4454 _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 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4454 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . . . . . 4454 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4454 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4454 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 . 2 2 5 5 GLY N N 15 108.7 0.05 . 1 . . . . . . . . 4454 1 2 . 2 2 5 5 GLY H H 1 8.39 0.02 . 1 . . . . . . . . 4454 1 3 . 2 2 5 5 GLY HA2 H 1 3.88 0.02 . 1 . . . . . . . . 4454 1 4 . 2 2 5 5 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 4454 1 5 . 2 2 6 6 VAL N N 15 123.0 0.05 . 1 . . . . . . . . 4454 1 6 . 2 2 6 6 VAL H H 1 8.04 0.02 . 1 . . . . . . . . 4454 1 7 . 2 2 6 6 VAL HA H 1 4.59 0.02 . 1 . . . . . . . . 4454 1 8 . 2 2 6 6 VAL HB H 1 1.55 0.02 . 1 . . . . . . . . 4454 1 9 . 2 2 6 6 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 10 . 2 2 6 6 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 11 . 2 2 6 6 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 12 . 2 2 6 6 VAL HG21 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 13 . 2 2 6 6 VAL HG22 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 14 . 2 2 6 6 VAL HG23 H 1 0.88 0.02 . 1 . . . . . . . . 4454 1 15 . 2 2 10 10 ALA N N 15 122.7 0.05 . 1 . . . . . . . . 4454 1 16 . 2 2 10 10 ALA H H 1 8.03 0.02 . 1 . . . . . . . . 4454 1 17 . 2 2 10 10 ALA HA H 1 4.12 0.02 . 1 . . . . . . . . 4454 1 18 . 2 2 10 10 ALA HB1 H 1 1.34 0.02 . 1 . . . . . . . . 4454 1 19 . 2 2 10 10 ALA HB2 H 1 1.34 0.02 . 1 . . . . . . . . 4454 1 20 . 2 2 10 10 ALA HB3 H 1 1.34 0.02 . 1 . . . . . . . . 4454 1 21 . 2 2 11 11 GLU N N 15 118.9 0.05 . 1 . . . . . . . . 4454 1 22 . 2 2 11 11 GLU H H 1 7.96 0.02 . 1 . . . . . . . . 4454 1 23 . 2 2 11 11 GLU HA H 1 4.01 0.02 . 1 . . . . . . . . 4454 1 24 . 2 2 11 11 GLU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 4454 1 25 . 2 2 11 11 GLU HB3 H 1 2.05 0.02 . 1 . . . . . . . . 4454 1 26 . 2 2 12 12 ALA N N 15 124.6 0.05 . 1 . . . . . . . . 4454 1 27 . 2 2 12 12 ALA H H 1 7.83 0.02 . 1 . . . . . . . . 4454 1 28 . 2 2 12 12 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 4454 1 29 . 2 2 12 12 ALA HB1 H 1 1.57 0.02 . 1 . . . . . . . . 4454 1 30 . 2 2 12 12 ALA HB2 H 1 1.57 0.02 . 1 . . . . . . . . 4454 1 31 . 2 2 12 12 ALA HB3 H 1 1.57 0.02 . 1 . . . . . . . . 4454 1 32 . 2 2 13 13 VAL N N 15 118.0 0.05 . 1 . . . . . . . . 4454 1 33 . 2 2 13 13 VAL H H 1 8.37 0.02 . 1 . . . . . . . . 4454 1 34 . 2 2 13 13 VAL HA H 1 3.20 0.02 . 1 . . . . . . . . 4454 1 35 . 2 2 13 13 VAL HB H 1 2.11 0.02 . 1 . . . . . . . . 4454 1 36 . 2 2 13 13 VAL HG11 H 1 1.11 0.02 . 2 . . . . . . . . 4454 1 37 . 2 2 13 13 VAL HG12 H 1 1.11 0.02 . 2 . . . . . . . . 4454 1 38 . 2 2 13 13 VAL HG13 H 1 1.11 0.02 . 2 . . . . . . . . 4454 1 39 . 2 2 13 13 VAL HG21 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 40 . 2 2 13 13 VAL HG22 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 41 . 2 2 13 13 VAL HG23 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 42 . 2 2 14 14 ALA N N 15 119.8 0.05 . 1 . . . . . . . . 4454 1 43 . 2 2 14 14 ALA H H 1 7.70 0.02 . 1 . . . . . . . . 4454 1 44 . 2 2 14 14 ALA HA H 1 3.97 0.02 . 1 . . . . . . . . 4454 1 45 . 2 2 14 14 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 4454 1 46 . 2 2 14 14 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 4454 1 47 . 2 2 14 14 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 4454 1 48 . 2 2 15 15 THR N N 15 116.8 0.05 . 1 . . . . . . . . 4454 1 49 . 2 2 15 15 THR H H 1 8.14 0.02 . 1 . . . . . . . . 4454 1 50 . 2 2 15 15 THR HA H 1 3.83 0.02 . 1 . . . . . . . . 4454 1 51 . 2 2 15 15 THR HB H 1 4.33 0.02 . 1 . . . . . . . . 4454 1 52 . 2 2 15 15 THR HG21 H 1 1.03 0.02 . 1 . . . . . . . . 4454 1 53 . 2 2 15 15 THR HG22 H 1 1.03 0.02 . 1 . . . . . . . . 4454 1 54 . 2 2 15 15 THR HG23 H 1 1.03 0.02 . 1 . . . . . . . . 4454 1 55 . 2 2 16 16 VAL N N 15 121.9 0.05 . 1 . . . . . . . . 4454 1 56 . 2 2 16 16 VAL H H 1 7.94 0.02 . 1 . . . . . . . . 4454 1 57 . 2 2 16 16 VAL HA H 1 3.29 0.02 . 1 . . . . . . . . 4454 1 58 . 2 2 16 16 VAL HB H 1 1.77 0.02 . 1 . . . . . . . . 4454 1 59 . 2 2 16 16 VAL HG11 H 1 0.35 0.02 . 2 . . . . . . . . 4454 1 60 . 2 2 16 16 VAL HG12 H 1 0.35 0.02 . 2 . . . . . . . . 4454 1 61 . 2 2 16 16 VAL HG13 H 1 0.35 0.02 . 2 . . . . . . . . 4454 1 62 . 2 2 16 16 VAL HG21 H 1 0.12 0.02 . 2 . . . . . . . . 4454 1 63 . 2 2 16 16 VAL HG22 H 1 0.12 0.02 . 2 . . . . . . . . 4454 1 64 . 2 2 16 16 VAL HG23 H 1 0.12 0.02 . 2 . . . . . . . . 4454 1 65 . 2 2 17 17 VAL N N 15 119.5 0.05 . 1 . . . . . . . . 4454 1 66 . 2 2 17 17 VAL H H 1 8.91 0.02 . 1 . . . . . . . . 4454 1 67 . 2 2 17 17 VAL HA H 1 3.24 0.02 . 1 . . . . . . . . 4454 1 68 . 2 2 17 17 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 4454 1 69 . 2 2 17 17 VAL HG11 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 70 . 2 2 17 17 VAL HG12 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 71 . 2 2 17 17 VAL HG13 H 1 0.92 0.02 . 2 . . . . . . . . 4454 1 72 . 2 2 17 17 VAL HG21 H 1 0.83 0.02 . 2 . . . . . . . . 4454 1 73 . 2 2 17 17 VAL HG22 H 1 0.83 0.02 . 2 . . . . . . . . 4454 1 74 . 2 2 17 17 VAL HG23 H 1 0.83 0.02 . 2 . . . . . . . . 4454 1 75 . 2 2 18 18 ALA N N 15 119.0 0.05 . 1 . . . . . . . . 4454 1 76 . 2 2 18 18 ALA H H 1 7.66 0.02 . 1 . . . . . . . . 4454 1 77 . 2 2 18 18 ALA HA H 1 4.12 0.02 . 1 . . . . . . . . 4454 1 78 . 2 2 18 18 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 4454 1 79 . 2 2 18 18 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 4454 1 80 . 2 2 18 18 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 4454 1 81 . 2 2 19 19 ALA N N 15 120.8 0.05 . 1 . . . . . . . . 4454 1 82 . 2 2 19 19 ALA H H 1 7.65 0.02 . 1 . . . . . . . . 4454 1 83 . 2 2 19 19 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 4454 1 84 . 2 2 19 19 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 4454 1 85 . 2 2 19 19 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 4454 1 86 . 2 2 19 19 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 4454 1 87 . 2 2 20 20 VAL N N 15 119.0 0.05 . 1 . . . . . . . . 4454 1 88 . 2 2 20 20 VAL H H 1 8.77 0.02 . 1 . . . . . . . . 4454 1 89 . 2 2 20 20 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 4454 1 90 . 2 2 20 20 VAL HB H 1 2.14 0.02 . 1 . . . . . . . . 4454 1 91 . 2 2 20 20 VAL HG11 H 1 1.17 0.02 . 2 . . . . . . . . 4454 1 92 . 2 2 20 20 VAL HG12 H 1 1.17 0.02 . 2 . . . . . . . . 4454 1 93 . 2 2 20 20 VAL HG13 H 1 1.17 0.02 . 2 . . . . . . . . 4454 1 94 . 2 2 20 20 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 4454 1 95 . 2 2 20 20 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 4454 1 96 . 2 2 20 20 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 4454 1 97 . 2 2 21 21 ASP N N 15 121.0 0.05 . 1 . . . . . . . . 4454 1 98 . 2 2 21 21 ASP H H 1 8.77 0.02 . 1 . . . . . . . . 4454 1 99 . 2 2 21 21 ASP HA H 1 4.30 0.02 . 1 . . . . . . . . 4454 1 100 . 2 2 21 21 ASP HB2 H 1 2.75 0.02 . 2 . . . . . . . . 4454 1 101 . 2 2 21 21 ASP HB3 H 1 2.48 0.02 . 2 . . . . . . . . 4454 1 102 . 2 2 22 22 GLN N N 15 117.9 0.05 . 1 . . . . . . . . 4454 1 103 . 2 2 22 22 GLN H H 1 7.68 0.02 . 1 . . . . . . . . 4454 1 104 . 2 2 22 22 GLN HA H 1 4.05 0.02 . 1 . . . . . . . . 4454 1 105 . 2 2 22 22 GLN HB2 H 1 2.23 0.02 . 2 . . . . . . . . 4454 1 106 . 2 2 22 22 GLN HB3 H 1 2.10 0.02 . 2 . . . . . . . . 4454 1 107 . 2 2 22 22 GLN HG2 H 1 2.35 0.02 . 1 . . . . . . . . 4454 1 108 . 2 2 22 22 GLN HG3 H 1 2.35 0.02 . 1 . . . . . . . . 4454 1 109 . 2 2 23 23 ALA N N 15 121.9 0.05 . 1 . . . . . . . . 4454 1 110 . 2 2 23 23 ALA H H 1 7.46 0.02 . 1 . . . . . . . . 4454 1 111 . 2 2 23 23 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 4454 1 112 . 2 2 23 23 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 4454 1 113 . 2 2 23 23 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 4454 1 114 . 2 2 23 23 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 4454 1 115 . 2 2 24 24 ARG N N 15 117.2 0.05 . 1 . . . . . . . . 4454 1 116 . 2 2 24 24 ARG H H 1 8.16 0.02 . 1 . . . . . . . . 4454 1 117 . 2 2 24 24 ARG HA H 1 3.85 0.02 . 1 . . . . . . . . 4454 1 118 . 2 2 24 24 ARG HB2 H 1 1.55 0.02 . 1 . . . . . . . . 4454 1 119 . 2 2 24 24 ARG HB3 H 1 1.55 0.02 . 1 . . . . . . . . 4454 1 120 . 2 2 25 25 VAL N N 15 115.7 0.05 . 1 . . . . . . . . 4454 1 121 . 2 2 25 25 VAL H H 1 7.36 0.02 . 1 . . . . . . . . 4454 1 122 . 2 2 25 25 VAL HA H 1 3.97 0.02 . 1 . . . . . . . . 4454 1 123 . 2 2 25 25 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 4454 1 124 . 2 2 25 25 VAL HG11 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 125 . 2 2 25 25 VAL HG12 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 126 . 2 2 25 25 VAL HG13 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 127 . 2 2 25 25 VAL HG21 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 128 . 2 2 25 25 VAL HG22 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 129 . 2 2 25 25 VAL HG23 H 1 0.96 0.02 . 1 . . . . . . . . 4454 1 130 . 2 2 26 26 ARG N N 15 119.0 0.05 . 1 . . . . . . . . 4454 1 131 . 2 2 26 26 ARG H H 1 7.34 0.02 . 1 . . . . . . . . 4454 1 132 . 2 2 26 26 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 4454 1 133 . 2 2 26 26 ARG HB2 H 1 1.94 0.02 . 2 . . . . . . . . 4454 1 134 . 2 2 26 26 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . 4454 1 135 . 2 2 26 26 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . 4454 1 136 . 2 2 26 26 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . 4454 1 137 . 2 2 27 27 GLU N N 15 121.8 0.05 . 1 . . . . . . . . 4454 1 138 . 2 2 27 27 GLU H H 1 7.57 0.02 . 1 . . . . . . . . 4454 1 139 . 2 2 27 27 GLU HA H 1 4.53 0.02 . 1 . . . . . . . . 4454 1 140 . 2 2 27 27 GLU HB2 H 1 2.03 0.02 . 1 . . . . . . . . 4454 1 141 . 2 2 27 27 GLU HB3 H 1 2.03 0.02 . 1 . . . . . . . . 4454 1 142 . 2 2 27 27 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 4454 1 143 . 2 2 27 27 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 4454 1 144 . 2 2 29 29 ARG N N 15 122.0 0.05 . 1 . . . . . . . . 4454 1 145 . 2 2 29 29 ARG H H 1 8.41 0.02 . 1 . . . . . . . . 4454 1 146 . 2 2 29 29 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 4454 1 147 . 2 2 29 29 ARG HB2 H 1 1.73 0.02 . 2 . . . . . . . . 4454 1 148 . 2 2 29 29 ARG HB3 H 1 1.64 0.02 . 2 . . . . . . . . 4454 1 149 . 2 2 30 30 GLU N N 15 124.2 0.05 . 1 . . . . . . . . 4454 1 150 . 2 2 30 30 GLU H H 1 8.46 0.02 . 1 . . . . . . . . 4454 1 151 . 2 2 30 30 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 4454 1 152 . 2 2 30 30 GLU HB2 H 1 2.00 0.02 . 2 . . . . . . . . 4454 1 153 . 2 2 30 30 GLU HB3 H 1 1.86 0.02 . 2 . . . . . . . . 4454 1 154 . 2 2 30 30 GLU HG2 H 1 2.25 0.02 . 1 . . . . . . . . 4454 1 155 . 2 2 30 30 GLU HG3 H 1 2.25 0.02 . 1 . . . . . . . . 4454 1 156 . 2 2 35 35 GLU N N 15 120.9 0.05 . 1 . . . . . . . . 4454 1 157 . 2 2 35 35 GLU H H 1 8.61 0.02 . 1 . . . . . . . . 4454 1 158 . 2 2 35 35 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4454 1 159 . 2 2 35 35 GLU HB2 H 1 2.00 0.02 . 2 . . . . . . . . 4454 1 160 . 2 2 35 35 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . 4454 1 161 . 2 2 35 35 GLU HG2 H 1 2.23 0.02 . 1 . . . . . . . . 4454 1 162 . 2 2 35 35 GLU HG3 H 1 2.23 0.02 . 1 . . . . . . . . 4454 1 163 . 2 2 36 36 ASP N N 15 120.8 0.05 . 1 . . . . . . . . 4454 1 164 . 2 2 36 36 ASP H H 1 8.26 0.02 . 1 . . . . . . . . 4454 1 165 . 2 2 36 36 ASP HA H 1 4.54 0.02 . 1 . . . . . . . . 4454 1 166 . 2 2 36 36 ASP HB2 H 1 2.61 0.02 . 2 . . . . . . . . 4454 1 167 . 2 2 36 36 ASP HB3 H 1 2.23 0.02 . 2 . . . . . . . . 4454 1 168 . 2 2 37 37 SER N N 15 116.0 0.05 . 1 . . . . . . . . 4454 1 169 . 2 2 37 37 SER H H 1 8.09 0.02 . 1 . . . . . . . . 4454 1 170 . 2 2 37 37 SER HA H 1 4.29 0.02 . 1 . . . . . . . . 4454 1 171 . 2 2 37 37 SER HB2 H 1 3.73 0.02 . 1 . . . . . . . . 4454 1 172 . 2 2 37 37 SER HB3 H 1 3.73 0.02 . 1 . . . . . . . . 4454 1 173 . 2 2 38 38 TYR N N 15 121.7 0.05 . 1 . . . . . . . . 4454 1 174 . 2 2 38 38 TYR H H 1 8.06 0.02 . 1 . . . . . . . . 4454 1 175 . 2 2 38 38 TYR HA H 1 4.46 0.02 . 1 . . . . . . . . 4454 1 176 . 2 2 38 38 TYR HB2 H 1 3.05 0.02 . 2 . . . . . . . . 4454 1 177 . 2 2 38 38 TYR HB3 H 1 2.95 0.02 . 2 . . . . . . . . 4454 1 178 . 2 2 42 42 THR N N 15 115.3 0.05 . 1 . . . . . . . . 4454 1 179 . 2 2 42 42 THR H H 1 8.19 0.02 . 1 . . . . . . . . 4454 1 180 . 2 2 42 42 THR HA H 1 4.33 0.02 . 1 . . . . . . . . 4454 1 181 . 2 2 42 42 THR HB H 1 4.14 0.02 . 1 . . . . . . . . 4454 1 182 . 2 2 42 42 THR HG21 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 183 . 2 2 42 42 THR HG22 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 184 . 2 2 42 42 THR HG23 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 185 . 2 2 43 43 THR N N 15 116.5 0.05 . 1 . . . . . . . . 4454 1 186 . 2 2 43 43 THR H H 1 8.08 0.02 . 1 . . . . . . . . 4454 1 187 . 2 2 43 43 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 4454 1 188 . 2 2 43 43 THR HB H 1 4.16 0.02 . 1 . . . . . . . . 4454 1 189 . 2 2 43 43 THR HG21 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 190 . 2 2 43 43 THR HG22 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 191 . 2 2 43 43 THR HG23 H 1 1.11 0.02 . 1 . . . . . . . . 4454 1 192 . 2 2 46 46 TYR N N 15 120.9 0.05 . 1 . . . . . . . . 4454 1 193 . 2 2 46 46 TYR H H 1 8.12 0.02 . 1 . . . . . . . . 4454 1 194 . 2 2 46 46 TYR HA H 1 4.46 0.02 . 1 . . . . . . . . 4454 1 195 . 2 2 46 46 TYR HB2 H 1 2.95 0.02 . 2 . . . . . . . . 4454 1 196 . 2 2 46 46 TYR HB3 H 1 2.86 0.02 . 2 . . . . . . . . 4454 1 197 . 2 2 47 47 GLY N N 15 110.3 0.05 . 1 . . . . . . . . 4454 1 198 . 2 2 47 47 GLY H H 1 8.20 0.02 . 1 . . . . . . . . 4454 1 199 . 2 2 47 47 GLY HA2 H 1 3.80 0.02 . 2 . . . . . . . . 4454 1 200 . 2 2 47 47 GLY HA3 H 1 3.57 0.02 . 2 . . . . . . . . 4454 1 201 . 2 2 48 48 TYR N N 15 120.4 0.05 . 1 . . . . . . . . 4454 1 202 . 2 2 48 48 TYR H H 1 7.89 0.02 . 1 . . . . . . . . 4454 1 203 . 2 2 48 48 TYR HA H 1 4.43 0.02 . 1 . . . . . . . . 4454 1 204 . 2 2 48 48 TYR HB2 H 1 2.92 0.02 . 1 . . . . . . . . 4454 1 205 . 2 2 48 48 TYR HB3 H 1 2.92 0.02 . 1 . . . . . . . . 4454 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values _Coupling_constant_list.Entry_ID 4454 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions _Coupling_constant_list.Spectrometer_frequency_1H . _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_one . 4454 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 . 2 2 5 5 GLY H . . . . 2 2 5 5 GLY HA . . . 7.5 . . 0.1 . . . . . . . . . . . 4454 1 2 3JHNHA . 2 2 6 6 VAL H . . . . 2 2 6 6 VAL HA . . . 6.1 . . 0.1 . . . . . . . . . . . 4454 1 3 3JHNHA . 2 2 10 10 ALA H . . . . 2 2 10 10 ALA HA . . . 2.8 . . 0.1 . . . . . . . . . . . 4454 1 4 3JHNHA . 2 2 11 11 GLU H . . . . 2 2 11 11 GLU HA . . . 3.7 . . 0.1 . . . . . . . . . . . 4454 1 5 3JHNHA . 2 2 12 12 ALA H . . . . 2 2 12 12 ALA HA . . . 3.0 . . 0.1 . . . . . . . . . . . 4454 1 6 3JHNHA . 2 2 13 13 VAL H . . . . 2 2 13 13 VAL HA . . . 2.8 . . 0.1 . . . . . . . . . . . 4454 1 7 3JHNHA . 2 2 14 14 ALA H . . . . 2 2 14 14 ALA HA . . . 2.5 . . 0.1 . . . . . . . . . . . 4454 1 8 3JHNHA . 2 2 15 15 THR H . . . . 2 2 15 15 THR HA . . . 3.5 . . 0.1 . . . . . . . . . . . 4454 1 9 3JHNHA . 2 2 16 16 VAL H . . . . 2 2 16 16 VAL HA . . . 3.7 . . 0.1 . . . . . . . . . . . 4454 1 10 3JHNHA . 2 2 17 17 VAL H . . . . 2 2 17 17 VAL HA . . . 1.5 . . 0.1 . . . . . . . . . . . 4454 1 11 3JHNHA . 2 2 18 18 ALA H . . . . 2 2 18 18 ALA HA . . . 2.9 . . 0.1 . . . . . . . . . . . 4454 1 12 3JHNHA . 2 2 19 19 ALA H . . . . 2 2 19 19 ALA HA . . . 3.8 . . 0.1 . . . . . . . . . . . 4454 1 13 3JHNHA . 2 2 20 20 VAL H . . . . 2 2 20 20 VAL HA . . . 2.8 . . 0.1 . . . . . . . . . . . 4454 1 14 3JHNHA . 2 2 21 21 ASP H . . . . 2 2 21 21 ASP HA . . . 2.3 . . 0.1 . . . . . . . . . . . 4454 1 15 3JHNHA . 2 2 22 22 GLN H . . . . 2 2 22 22 GLN HA . . . 3.8 . . 0.1 . . . . . . . . . . . 4454 1 16 3JHNHA . 2 2 23 23 ALA H . . . . 2 2 23 23 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 4454 1 17 3JHNHA . 2 2 24 24 ARG H . . . . 2 2 24 24 ARG HA . . . 3.5 . . 0.1 . . . . . . . . . . . 4454 1 18 3JHNHA . 2 2 25 25 VAL H . . . . 2 2 25 25 VAL HA . . . 6.0 . . 0.1 . . . . . . . . . . . 4454 1 19 3JHNHA . 2 2 26 26 ARG H . . . . 2 2 26 26 ARG HA . . . 6.8 . . 0.1 . . . . . . . . . . . 4454 1 20 3JHNHA . 2 2 27 27 GLU H . . . . 2 2 27 27 GLU HA . . . 5.0 . . 0.1 . . . . . . . . . . . 4454 1 21 3JHNHA . 2 2 29 29 ARG H . . . . 2 2 29 29 ARG HA . . . 5.7 . . 0.1 . . . . . . . . . . . 4454 1 22 3JHNHA . 2 2 30 30 GLU H . . . . 2 2 30 30 GLU HA . . . 5.3 . . 0.1 . . . . . . . . . . . 4454 1 23 3JHNHA . 2 2 35 35 GLU H . . . . 2 2 35 35 GLU HA . . . 4.9 . . 0.1 . . . . . . . . . . . 4454 1 24 3JHNHA . 2 2 36 36 ASP H . . . . 2 2 36 36 ASP HA . . . 5.7 . . 0.1 . . . . . . . . . . . 4454 1 25 3JHNHA . 2 2 37 37 SER H . . . . 2 2 37 37 SER HA . . . 5.6 . . 0.1 . . . . . . . . . . . 4454 1 26 3JHNHA . 2 2 38 38 TYR H . . . . 2 2 38 38 TYR HA . . . 6.0 . . 0.1 . . . . . . . . . . . 4454 1 27 3JHNHA . 2 2 42 42 THR H . . . . 2 2 42 42 THR HA . . . 4.3 . . 0.1 . . . . . . . . . . . 4454 1 28 3JHNHA . 2 2 43 43 THR H . . . . 2 2 43 43 THR HA . . . 5.8 . . 0.1 . . . . . . . . . . . 4454 1 29 3JHNHA . 2 2 46 46 TYR H . . . . 2 2 46 46 TYR HA . . . 5.8 . . 0.1 . . . . . . . . . . . 4454 1 30 3JHNHA . 2 2 47 47 GLY H . . . . 2 2 47 47 GLY HA . . . 5.8 . . 0.1 . . . . . . . . . . . 4454 1 31 3JHNHA . 2 2 48 48 TYR H . . . . 2 2 48 48 TYR HA . . . 5.4 . . 0.1 . . . . . . . . . . . 4454 1 stop_ save_