data_25304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25304 _Entry.Title ; obscurin Ig1 bound to titin M10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-29 _Entry.Accession_date 2014-10-29 _Entry.Last_release_date 2015-08-25 _Entry.Original_release_date 2015-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'obscurin Ig 1 domain (labeled) bound to the titin M10 domain' _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 Nathan Wright . T. . 25304 2 Michael Rudloff . W. . 25304 3 Alec Woosley . N. . 25304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 76 25304 '1H chemical shifts' 76 25304 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 . . 2015-08-25 . original BMRB . 25304 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25301 OBSC-Ig1 25304 BMRB 25303 'titin M10-obscurin-Ig1' 25304 BMRB 25305 'titin M10' 25304 BMRB 25308 'obscurin Ig58' 25304 BMRB 25406 'H56P mutant' 25304 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25304 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25739468 _Citation.Full_citation . _Citation.Title ; Biophysical characterization of naturally occurring titin M10 mutations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 6 _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 946 _Citation.Page_last 955 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Rudloff . W. . 25304 1 2 Alec Woosley . N. . 25304 1 3 Nathan Wright . T. . 25304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25304 _Assembly.ID 1 _Assembly.Name 'obscurin Ig1 bound to titin M10' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ig1 1 $Ig1_bound_to_M10 A . yes native no no . . . 25304 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 25301 . . . . . . 25304 1 yes BMRB 25303 . . . . . . 25304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ig1_bound_to_M10 _Entity.Sf_category entity _Entity.Sf_framecode Ig1_bound_to_M10 _Entity.Entry_ID 25304 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ig1_bound_to_M10 _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 ; MDQPQFSGAPRFLTRPKAFV VSVGKDATLSCQIVGNPTPQ VSWEKDQQPVTAGARFRLAQ DGDLYRLTILDLALGDSGQY VCRARNAIGEAFAAVGLQVD AEAALEHHHHHH ; _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Ig1 of obscurin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25301 . Ig1 . . . . . 100.00 112 100.00 100.00 7.48e-76 . . . . 25304 1 2 no PDB 4C4K . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 86.61 98 97.94 97.94 3.67e-61 . . . . 25304 1 3 no PDB 4UOW . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 83.04 93 97.85 97.85 2.14e-58 . . . . 25304 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 1 MET . 25304 1 2 2 ASP . 25304 1 3 3 GLN . 25304 1 4 4 PRO . 25304 1 5 5 GLN . 25304 1 6 6 PHE . 25304 1 7 7 SER . 25304 1 8 8 GLY . 25304 1 9 9 ALA . 25304 1 10 10 PRO . 25304 1 11 11 ARG . 25304 1 12 12 PHE . 25304 1 13 13 LEU . 25304 1 14 14 THR . 25304 1 15 15 ARG . 25304 1 16 16 PRO . 25304 1 17 17 LYS . 25304 1 18 18 ALA . 25304 1 19 19 PHE . 25304 1 20 20 VAL . 25304 1 21 21 VAL . 25304 1 22 22 SER . 25304 1 23 23 VAL . 25304 1 24 24 GLY . 25304 1 25 25 LYS . 25304 1 26 26 ASP . 25304 1 27 27 ALA . 25304 1 28 28 THR . 25304 1 29 29 LEU . 25304 1 30 30 SER . 25304 1 31 31 CYS . 25304 1 32 32 GLN . 25304 1 33 33 ILE . 25304 1 34 34 VAL . 25304 1 35 35 GLY . 25304 1 36 36 ASN . 25304 1 37 37 PRO . 25304 1 38 38 THR . 25304 1 39 39 PRO . 25304 1 40 40 GLN . 25304 1 41 41 VAL . 25304 1 42 42 SER . 25304 1 43 43 TRP . 25304 1 44 44 GLU . 25304 1 45 45 LYS . 25304 1 46 46 ASP . 25304 1 47 47 GLN . 25304 1 48 48 GLN . 25304 1 49 49 PRO . 25304 1 50 50 VAL . 25304 1 51 51 THR . 25304 1 52 52 ALA . 25304 1 53 53 GLY . 25304 1 54 54 ALA . 25304 1 55 55 ARG . 25304 1 56 56 PHE . 25304 1 57 57 ARG . 25304 1 58 58 LEU . 25304 1 59 59 ALA . 25304 1 60 60 GLN . 25304 1 61 61 ASP . 25304 1 62 62 GLY . 25304 1 63 63 ASP . 25304 1 64 64 LEU . 25304 1 65 65 TYR . 25304 1 66 66 ARG . 25304 1 67 67 LEU . 25304 1 68 68 THR . 25304 1 69 69 ILE . 25304 1 70 70 LEU . 25304 1 71 71 ASP . 25304 1 72 72 LEU . 25304 1 73 73 ALA . 25304 1 74 74 LEU . 25304 1 75 75 GLY . 25304 1 76 76 ASP . 25304 1 77 77 SER . 25304 1 78 78 GLY . 25304 1 79 79 GLN . 25304 1 80 80 TYR . 25304 1 81 81 VAL . 25304 1 82 82 CYS . 25304 1 83 83 ARG . 25304 1 84 84 ALA . 25304 1 85 85 ARG . 25304 1 86 86 ASN . 25304 1 87 87 ALA . 25304 1 88 88 ILE . 25304 1 89 89 GLY . 25304 1 90 90 GLU . 25304 1 91 91 ALA . 25304 1 92 92 PHE . 25304 1 93 93 ALA . 25304 1 94 94 ALA . 25304 1 95 95 VAL . 25304 1 96 96 GLY . 25304 1 97 97 LEU . 25304 1 98 98 GLN . 25304 1 99 99 VAL . 25304 1 100 100 ASP . 25304 1 101 101 ALA . 25304 1 102 102 GLU . 25304 1 103 103 ALA . 25304 1 104 104 ALA . 25304 1 105 105 LEU . 25304 1 106 106 GLU . 25304 1 107 107 HIS . 25304 1 108 108 HIS . 25304 1 109 109 HIS . 25304 1 110 110 HIS . 25304 1 111 111 HIS . 25304 1 112 112 HIS . 25304 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25304 1 . ASP 2 2 25304 1 . GLN 3 3 25304 1 . PRO 4 4 25304 1 . GLN 5 5 25304 1 . PHE 6 6 25304 1 . SER 7 7 25304 1 . GLY 8 8 25304 1 . ALA 9 9 25304 1 . PRO 10 10 25304 1 . ARG 11 11 25304 1 . PHE 12 12 25304 1 . LEU 13 13 25304 1 . THR 14 14 25304 1 . ARG 15 15 25304 1 . PRO 16 16 25304 1 . LYS 17 17 25304 1 . ALA 18 18 25304 1 . PHE 19 19 25304 1 . VAL 20 20 25304 1 . VAL 21 21 25304 1 . SER 22 22 25304 1 . VAL 23 23 25304 1 . GLY 24 24 25304 1 . LYS 25 25 25304 1 . ASP 26 26 25304 1 . ALA 27 27 25304 1 . THR 28 28 25304 1 . LEU 29 29 25304 1 . SER 30 30 25304 1 . CYS 31 31 25304 1 . GLN 32 32 25304 1 . ILE 33 33 25304 1 . VAL 34 34 25304 1 . GLY 35 35 25304 1 . ASN 36 36 25304 1 . PRO 37 37 25304 1 . THR 38 38 25304 1 . PRO 39 39 25304 1 . GLN 40 40 25304 1 . VAL 41 41 25304 1 . SER 42 42 25304 1 . TRP 43 43 25304 1 . GLU 44 44 25304 1 . LYS 45 45 25304 1 . ASP 46 46 25304 1 . GLN 47 47 25304 1 . GLN 48 48 25304 1 . PRO 49 49 25304 1 . VAL 50 50 25304 1 . THR 51 51 25304 1 . ALA 52 52 25304 1 . GLY 53 53 25304 1 . ALA 54 54 25304 1 . ARG 55 55 25304 1 . PHE 56 56 25304 1 . ARG 57 57 25304 1 . LEU 58 58 25304 1 . ALA 59 59 25304 1 . GLN 60 60 25304 1 . ASP 61 61 25304 1 . GLY 62 62 25304 1 . ASP 63 63 25304 1 . LEU 64 64 25304 1 . TYR 65 65 25304 1 . ARG 66 66 25304 1 . LEU 67 67 25304 1 . THR 68 68 25304 1 . ILE 69 69 25304 1 . LEU 70 70 25304 1 . ASP 71 71 25304 1 . LEU 72 72 25304 1 . ALA 73 73 25304 1 . LEU 74 74 25304 1 . GLY 75 75 25304 1 . ASP 76 76 25304 1 . SER 77 77 25304 1 . GLY 78 78 25304 1 . GLN 79 79 25304 1 . TYR 80 80 25304 1 . VAL 81 81 25304 1 . CYS 82 82 25304 1 . ARG 83 83 25304 1 . ALA 84 84 25304 1 . ARG 85 85 25304 1 . ASN 86 86 25304 1 . ALA 87 87 25304 1 . ILE 88 88 25304 1 . GLY 89 89 25304 1 . GLU 90 90 25304 1 . ALA 91 91 25304 1 . PHE 92 92 25304 1 . ALA 93 93 25304 1 . ALA 94 94 25304 1 . VAL 95 95 25304 1 . GLY 96 96 25304 1 . LEU 97 97 25304 1 . GLN 98 98 25304 1 . VAL 99 99 25304 1 . ASP 100 100 25304 1 . ALA 101 101 25304 1 . GLU 102 102 25304 1 . ALA 103 103 25304 1 . ALA 104 104 25304 1 . LEU 105 105 25304 1 . GLU 106 106 25304 1 . HIS 107 107 25304 1 . HIS 108 108 25304 1 . HIS 109 109 25304 1 . HIS 110 110 25304 1 . HIS 111 111 25304 1 . HIS 112 112 25304 1 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 25304 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ig1_bound_to_M10 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25304 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 25304 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ig1_bound_to_M10 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24a . . . 25304 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25304 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'All NMR samples were collected at 25oC in 20 mM Tris pH 7.5, 20 mM NaCl, 0.35 mM NaN3, and 0.5-2.5 mM protein with 10% D2O.' _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 'Ig1 bound to M10' '[U-99% 13C; U-99% 15N]' . . 1 $Ig1_bound_to_M10 . . . 0.5 2.5 mM . . . . 25304 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 25304 1 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 25304 1 4 NaN3 'natural abundance' . . . . . . 0.35 . . mM . . . . 25304 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25304 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25304 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25304 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' .02 . M 25304 1 pH 7.5 . pH 25304 1 pressure 1 . atm 25304 1 temperature 298 . K 25304 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25304 _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' . . 25304 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25304 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25304 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25304 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25304 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 25304 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25304 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25304 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25304 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25304 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25304 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 25304 _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 . . . . . . . . . 25304 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25304 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25304 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25304 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25304 1 2 '3D HNCO' . . . 25304 1 4 '3D CBCA(CO)NH' . . . 25304 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 3 3 GLN H H 1 8.396 0.002 . 1 . . . . 3 GLN H . 25304 1 2 . 1 1 3 3 GLN N N 15 118.46 0.01 . 1 . . . . 3 GLN N . 25304 1 3 . 1 1 5 5 GLN H H 1 8.559 0.002 . 1 . . . . 5 GLN H . 25304 1 4 . 1 1 5 5 GLN N N 15 119.90 0.01 . 1 . . . . 5 GLN N . 25304 1 5 . 1 1 7 7 SER H H 1 7.893 0.002 . 1 . . . . 7 SER H . 25304 1 6 . 1 1 7 7 SER N N 15 109.60 0.01 . 1 . . . . 7 SER N . 25304 1 7 . 1 1 9 9 ALA H H 1 8.170 0.002 . 1 . . . . 9 ALA H . 25304 1 8 . 1 1 9 9 ALA N N 15 124.69 0.01 . 1 . . . . 9 ALA N . 25304 1 9 . 1 1 11 11 ARG H H 1 8.758 0.002 . 1 . . . . 11 ARG H . 25304 1 10 . 1 1 11 11 ARG N N 15 127.76 0.01 . 1 . . . . 11 ARG N . 25304 1 11 . 1 1 12 12 PHE H H 1 8.474 0.002 . 1 . . . . 12 PHE H . 25304 1 12 . 1 1 12 12 PHE N N 15 124.93 0.01 . 1 . . . . 12 PHE N . 25304 1 13 . 1 1 13 13 LEU H H 1 7.644 0.002 . 1 . . . . 13 LEU H . 25304 1 14 . 1 1 13 13 LEU N N 15 120.03 0.01 . 1 . . . . 13 LEU N . 25304 1 15 . 1 1 14 14 THR H H 1 9.068 0.002 . 1 . . . . 14 THR H . 25304 1 16 . 1 1 14 14 THR N N 15 115.31 0.01 . 1 . . . . 14 THR N . 25304 1 17 . 1 1 15 15 ARG H H 1 9.217 0.002 . 1 . . . . 15 ARG H . 25304 1 18 . 1 1 15 15 ARG N N 15 117.85 0.01 . 1 . . . . 15 ARG N . 25304 1 19 . 1 1 17 17 LYS H H 1 8.678 0.002 . 1 . . . . 17 LYS H . 25304 1 20 . 1 1 17 17 LYS N N 15 123.11 0.01 . 1 . . . . 17 LYS N . 25304 1 21 . 1 1 26 26 ASP H H 1 8.637 0.002 . 1 . . . . 26 ASP H . 25304 1 22 . 1 1 26 26 ASP N N 15 120.35 0.01 . 1 . . . . 26 ASP N . 25304 1 23 . 1 1 27 27 ALA H H 1 8.876 0.002 . 1 . . . . 27 ALA H . 25304 1 24 . 1 1 27 27 ALA N N 15 114.27 0.01 . 1 . . . . 27 ALA N . 25304 1 25 . 1 1 28 28 THR H H 1 8.535 0.002 . 1 . . . . 28 THR H . 25304 1 26 . 1 1 28 28 THR N N 15 113.88 0.01 . 1 . . . . 28 THR N . 25304 1 27 . 1 1 29 29 LEU H H 1 9.444 0.002 . 1 . . . . 29 LEU H . 25304 1 28 . 1 1 29 29 LEU N N 15 129.22 0.01 . 1 . . . . 29 LEU N . 25304 1 29 . 1 1 30 30 SER H H 1 8.406 0.002 . 1 . . . . 30 SER H . 25304 1 30 . 1 1 30 30 SER N N 15 124.73 0.01 . 1 . . . . 30 SER N . 25304 1 31 . 1 1 31 31 CYS H H 1 8.394 0.002 . 1 . . . . 31 CYS H . 25304 1 32 . 1 1 31 31 CYS N N 15 120.62 0.01 . 1 . . . . 31 CYS N . 25304 1 33 . 1 1 32 32 GLN H H 1 8.169 0.002 . 1 . . . . 32 GLN H . 25304 1 34 . 1 1 32 32 GLN N N 15 119.95 0.01 . 1 . . . . 32 GLN N . 25304 1 35 . 1 1 33 33 ILE H H 1 9.042 0.002 . 1 . . . . 33 ILE H . 25304 1 36 . 1 1 33 33 ILE N N 15 127.67 0.01 . 1 . . . . 33 ILE N . 25304 1 37 . 1 1 34 34 VAL H H 1 8.264 0.002 . 1 . . . . 34 VAL H . 25304 1 38 . 1 1 34 34 VAL N N 15 117.83 0.01 . 1 . . . . 34 VAL N . 25304 1 39 . 1 1 35 35 GLY H H 1 7.821 0.002 . 1 . . . . 35 GLY H . 25304 1 40 . 1 1 35 35 GLY N N 15 102.61 0.01 . 1 . . . . 35 GLY N . 25304 1 41 . 1 1 36 36 ASN H H 1 8.782 0.002 . 1 . . . . 36 ASN H . 25304 1 42 . 1 1 36 36 ASN N N 15 118.63 0.01 . 1 . . . . 36 ASN N . 25304 1 43 . 1 1 40 40 GLN H H 1 8.884 0.002 . 1 . . . . 40 GLN H . 25304 1 44 . 1 1 40 40 GLN N N 15 119.97 0.01 . 1 . . . . 40 GLN N . 25304 1 45 . 1 1 41 41 VAL H H 1 8.804 0.002 . 1 . . . . 41 VAL H . 25304 1 46 . 1 1 41 41 VAL N N 15 128.83 0.01 . 1 . . . . 41 VAL N . 25304 1 47 . 1 1 42 42 SER H H 1 9.101 0.002 . 1 . . . . 42 SER H . 25304 1 48 . 1 1 42 42 SER N N 15 123.36 0.01 . 1 . . . . 42 SER N . 25304 1 49 . 1 1 43 43 TRP H H 1 9.095 0.002 . 1 . . . . 43 TRP H . 25304 1 50 . 1 1 43 43 TRP N N 15 119.19 0.01 . 1 . . . . 43 TRP N . 25304 1 51 . 1 1 44 44 GLU H H 1 9.519 0.002 . 1 . . . . 44 GLU H . 25304 1 52 . 1 1 44 44 GLU N N 15 121.13 0.01 . 1 . . . . 44 GLU N . 25304 1 53 . 1 1 45 45 LYS H H 1 8.840 0.002 . 1 . . . . 45 LYS H . 25304 1 54 . 1 1 45 45 LYS N N 15 123.52 0.01 . 1 . . . . 45 LYS N . 25304 1 55 . 1 1 46 46 ASP H H 1 9.713 0.002 . 1 . . . . 46 ASP H . 25304 1 56 . 1 1 46 46 ASP N N 15 130.47 0.01 . 1 . . . . 46 ASP N . 25304 1 57 . 1 1 47 47 GLN H H 1 9.102 0.002 . 1 . . . . 47 GLN H . 25304 1 58 . 1 1 47 47 GLN N N 15 130.78 0.01 . 1 . . . . 47 GLN N . 25304 1 59 . 1 1 48 48 GLN H H 1 7.920 0.002 . 1 . . . . 48 GLN H . 25304 1 60 . 1 1 48 48 GLN N N 15 119.14 0.01 . 1 . . . . 48 GLN N . 25304 1 61 . 1 1 50 50 VAL H H 1 8.556 0.002 . 1 . . . . 50 VAL H . 25304 1 62 . 1 1 50 50 VAL N N 15 125.80 0.01 . 1 . . . . 50 VAL N . 25304 1 63 . 1 1 51 51 THR H H 1 8.036 0.002 . 1 . . . . 51 THR H . 25304 1 64 . 1 1 51 51 THR N N 15 119.56 0.01 . 1 . . . . 51 THR N . 25304 1 65 . 1 1 52 52 ALA H H 1 8.512 0.002 . 1 . . . . 52 ALA H . 25304 1 66 . 1 1 52 52 ALA N N 15 124.94 0.01 . 1 . . . . 52 ALA N . 25304 1 67 . 1 1 53 53 GLY H H 1 8.889 0.002 . 1 . . . . 53 GLY H . 25304 1 68 . 1 1 53 53 GLY N N 15 109.77 0.01 . 1 . . . . 53 GLY N . 25304 1 69 . 1 1 55 55 ARG H H 1 8.472 0.002 . 1 . . . . 55 ARG H . 25304 1 70 . 1 1 55 55 ARG N N 15 113.73 0.01 . 1 . . . . 55 ARG N . 25304 1 71 . 1 1 56 56 PHE H H 1 6.913 0.002 . 1 . . . . 56 PHE H . 25304 1 72 . 1 1 56 56 PHE N N 15 114.61 0.01 . 1 . . . . 56 PHE N . 25304 1 73 . 1 1 57 57 ARG H H 1 9.153 0.002 . 1 . . . . 57 ARG H . 25304 1 74 . 1 1 57 57 ARG N N 15 121.51 0.01 . 1 . . . . 57 ARG N . 25304 1 75 . 1 1 58 58 LEU H H 1 8.845 0.002 . 1 . . . . 58 LEU H . 25304 1 76 . 1 1 58 58 LEU N N 15 126.67 0.01 . 1 . . . . 58 LEU N . 25304 1 77 . 1 1 59 59 ALA H H 1 8.892 0.002 . 1 . . . . 59 ALA H . 25304 1 78 . 1 1 59 59 ALA N N 15 124.35 0.01 . 1 . . . . 59 ALA N . 25304 1 79 . 1 1 60 60 GLN H H 1 8.337 0.002 . 1 . . . . 60 GLN H . 25304 1 80 . 1 1 60 60 GLN N N 15 120.79 0.01 . 1 . . . . 60 GLN N . 25304 1 81 . 1 1 61 61 ASP H H 1 8.978 0.002 . 1 . . . . 61 ASP H . 25304 1 82 . 1 1 61 61 ASP N N 15 127.03 0.01 . 1 . . . . 61 ASP N . 25304 1 83 . 1 1 63 63 ASP H H 1 8.188 0.002 . 1 . . . . 63 ASP H . 25304 1 84 . 1 1 63 63 ASP N N 15 127.03 0.01 . 1 . . . . 63 ASP N . 25304 1 85 . 1 1 65 65 TYR H H 1 9.229 0.002 . 1 . . . . 65 TYR H . 25304 1 86 . 1 1 65 65 TYR N N 15 126.57 0.01 . 1 . . . . 65 TYR N . 25304 1 87 . 1 1 68 68 THR H H 1 9.318 0.002 . 1 . . . . 68 THR H . 25304 1 88 . 1 1 68 68 THR N N 15 124.68 0.01 . 1 . . . . 68 THR N . 25304 1 89 . 1 1 69 69 ILE H H 1 9.102 0.002 . 1 . . . . 69 ILE H . 25304 1 90 . 1 1 69 69 ILE N N 15 128.10 0.01 . 1 . . . . 69 ILE N . 25304 1 91 . 1 1 73 73 ALA H H 1 9.211 0.002 . 1 . . . . 73 ALA H . 25304 1 92 . 1 1 73 73 ALA N N 15 124.83 0.01 . 1 . . . . 73 ALA N . 25304 1 93 . 1 1 74 74 LEU H H 1 8.849 0.002 . 1 . . . . 74 LEU H . 25304 1 94 . 1 1 74 74 LEU N N 15 121.15 0.01 . 1 . . . . 74 LEU N . 25304 1 95 . 1 1 76 76 ASP H H 1 8.026 0.002 . 1 . . . . 76 ASP H . 25304 1 96 . 1 1 76 76 ASP N N 15 117.52 0.01 . 1 . . . . 76 ASP N . 25304 1 97 . 1 1 77 77 SER H H 1 7.739 0.002 . 1 . . . . 77 SER H . 25304 1 98 . 1 1 77 77 SER N N 15 116.15 0.01 . 1 . . . . 77 SER N . 25304 1 99 . 1 1 78 78 GLY H H 1 9.107 0.002 . 1 . . . . 78 GLY H . 25304 1 100 . 1 1 78 78 GLY N N 15 110.99 0.01 . 1 . . . . 78 GLY N . 25304 1 101 . 1 1 79 79 GLN H H 1 8.769 0.002 . 1 . . . . 79 GLN H . 25304 1 102 . 1 1 79 79 GLN N N 15 120.42 0.01 . 1 . . . . 79 GLN N . 25304 1 103 . 1 1 80 80 TYR H H 1 9.543 0.002 . 1 . . . . 80 TYR H . 25304 1 104 . 1 1 80 80 TYR N N 15 130.32 0.01 . 1 . . . . 80 TYR N . 25304 1 105 . 1 1 81 81 VAL H H 1 9.552 0.002 . 1 . . . . 81 VAL H . 25304 1 106 . 1 1 81 81 VAL N N 15 122.83 0.01 . 1 . . . . 81 VAL N . 25304 1 107 . 1 1 82 82 CYS H H 1 8.921 0.002 . 1 . . . . 82 CYS H . 25304 1 108 . 1 1 82 82 CYS N N 15 127.54 0.01 . 1 . . . . 82 CYS N . 25304 1 109 . 1 1 83 83 ARG H H 1 9.140 0.002 . 1 . . . . 83 ARG H . 25304 1 110 . 1 1 83 83 ARG N N 15 130.01 0.01 . 1 . . . . 83 ARG N . 25304 1 111 . 1 1 84 84 ALA H H 1 9.045 0.002 . 1 . . . . 84 ALA H . 25304 1 112 . 1 1 84 84 ALA N N 15 126.46 0.01 . 1 . . . . 84 ALA N . 25304 1 113 . 1 1 85 85 ARG H H 1 8.333 0.002 . 1 . . . . 85 ARG H . 25304 1 114 . 1 1 85 85 ARG N N 15 118.54 0.01 . 1 . . . . 85 ARG N . 25304 1 115 . 1 1 86 86 ASN H H 1 9.138 0.002 . 1 . . . . 86 ASN H . 25304 1 116 . 1 1 86 86 ASN N N 15 122.17 0.01 . 1 . . . . 86 ASN N . 25304 1 117 . 1 1 87 87 ALA H H 1 8.971 0.002 . 1 . . . . 87 ALA H . 25304 1 118 . 1 1 87 87 ALA N N 15 120.10 0.01 . 1 . . . . 87 ALA N . 25304 1 119 . 1 1 88 88 ILE H H 1 7.629 0.002 . 1 . . . . 88 ILE H . 25304 1 120 . 1 1 88 88 ILE N N 15 114.37 0.01 . 1 . . . . 88 ILE N . 25304 1 121 . 1 1 89 89 GLY H H 1 7.935 0.002 . 1 . . . . 89 GLY H . 25304 1 122 . 1 1 89 89 GLY N N 15 102.22 0.01 . 1 . . . . 89 GLY N . 25304 1 123 . 1 1 90 90 GLU H H 1 8.854 0.002 . 1 . . . . 90 GLU H . 25304 1 124 . 1 1 90 90 GLU N N 15 117.59 0.01 . 1 . . . . 90 GLU N . 25304 1 125 . 1 1 92 92 PHE H H 1 8.641 0.002 . 1 . . . . 92 PHE H . 25304 1 126 . 1 1 92 92 PHE N N 15 117.89 0.01 . 1 . . . . 92 PHE N . 25304 1 127 . 1 1 93 93 ALA H H 1 8.320 0.002 . 1 . . . . 93 ALA H . 25304 1 128 . 1 1 93 93 ALA N N 15 125.11 0.01 . 1 . . . . 93 ALA N . 25304 1 129 . 1 1 94 94 ALA H H 1 9.466 0.002 . 1 . . . . 94 ALA H . 25304 1 130 . 1 1 94 94 ALA N N 15 123.15 0.01 . 1 . . . . 94 ALA N . 25304 1 131 . 1 1 95 95 VAL H H 1 8.264 0.002 . 1 . . . . 95 VAL H . 25304 1 132 . 1 1 95 95 VAL N N 15 122.41 0.01 . 1 . . . . 95 VAL N . 25304 1 133 . 1 1 97 97 LEU H H 1 8.887 0.002 . 1 . . . . 97 LEU H . 25304 1 134 . 1 1 97 97 LEU N N 15 126.09 0.01 . 1 . . . . 97 LEU N . 25304 1 135 . 1 1 98 98 GLN H H 1 8.265 0.002 . 1 . . . . 98 GLN H . 25304 1 136 . 1 1 98 98 GLN N N 15 120.86 0.01 . 1 . . . . 98 GLN N . 25304 1 137 . 1 1 101 101 ALA H H 1 8.229 0.002 . 1 . . . . 101 ALA H . 25304 1 138 . 1 1 101 101 ALA N N 15 123.97 0.01 . 1 . . . . 101 ALA N . 25304 1 139 . 1 1 104 104 ALA H H 1 8.062 0.002 . 1 . . . . 104 ALA H . 25304 1 140 . 1 1 104 104 ALA N N 15 123.05 0.01 . 1 . . . . 104 ALA N . 25304 1 141 . 1 1 105 105 LEU H H 1 8.378 0.002 . 1 . . . . 105 LEU H . 25304 1 142 . 1 1 105 105 LEU N N 15 119.18 0.01 . 1 . . . . 105 LEU N . 25304 1 143 . 1 1 107 107 HIS H H 1 8.461 0.002 . 1 . . . . 107 HIS H . 25304 1 144 . 1 1 107 107 HIS N N 15 119.41 0.01 . 1 . . . . 107 HIS N . 25304 1 145 . 1 1 108 108 HIS H H 1 8.146 0.002 . 1 . . . . 108 HIS H . 25304 1 146 . 1 1 108 108 HIS N N 15 124.61 0.01 . 1 . . . . 108 HIS N . 25304 1 147 . 1 1 109 109 HIS H H 1 8.461 0.002 . 1 . . . . 109 HIS H . 25304 1 148 . 1 1 109 109 HIS N N 15 123.32 0.01 . 1 . . . . 109 HIS N . 25304 1 149 . 1 1 111 111 HIS H H 1 8.639 0.002 . 1 . . . . 111 HIS H . 25304 1 150 . 1 1 111 111 HIS N N 15 124.62 0.01 . 1 . . . . 111 HIS N . 25304 1 151 . 1 1 112 112 HIS H H 1 7.884 0.002 . 1 . . . . 112 HIS H . 25304 1 152 . 1 1 112 112 HIS N N 15 125.88 0.01 . 1 . . . . 112 HIS N . 25304 1 stop_ save_