data_25303 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25303 _Entry.Title ; Titin M10 bound to obscurin ig1 ; _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 . _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. . 25303 2 Michael Rudloff . W. . 25303 3 Alec Woosley . N. . 25303 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25303 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 79 25303 '1H chemical shifts' 79 25303 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 . 25303 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25301 OBSC-Ig1 25303 BMRB 25304 'obscurin Ig1 bound to titin M10' 25303 BMRB 25305 'titin M10' 25303 BMRB 25308 'obscurin Ig58' 25303 BMRB 25406 'H56P mutant' 25303 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25303 _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. . 25303 1 2 Alec Woosley . N. . 25303 1 3 Nathan Wright . T. . 25303 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25303 _Assembly.ID 1 _Assembly.Name 'titin M10-obscurin-Ig1' _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 'titin M10' 1 $titin_M10 A . yes native no no . . . 25303 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 . . 'solution NMR' . . . 25303 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_titin_M10 _Entity.Sf_category entity _Entity.Sf_framecode titin_M10 _Entity.Entry_ID 25303 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name titin_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 ; GSRGIPPKIEALPSDISIDE GKVLTVACAFTGEPTPEVTW SCGGRKIHSQEQGRFHIENT DDLTTLIIMDVQKQDGGLYT LSLGNEFGSDSATVNIHIRS I ; _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 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 25305 . titin_M10 . . . . . 100.00 101 100.00 100.00 1.33e-66 . . . . 25303 1 2 no BMRB 25406 . H56P . . . . . 100.00 107 99.01 99.01 8.94e-65 . . . . 25303 1 3 no PDB 2WP3 . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig Complex" . . . . . 99.01 102 100.00 100.00 6.24e-66 . . . . 25303 1 4 no PDB 2WWK . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig F17r Mutant Complex" . . . . . 99.01 102 100.00 100.00 6.24e-66 . . . . 25303 1 5 no PDB 2WWM . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig Complex In Space Group P1" . . . . . 99.01 102 100.00 100.00 6.24e-66 . . . . 25303 1 6 no PDB 2Y9R . "Crystal Structure Of The M10 Domain Of Titin" . . . . . 99.01 102 100.00 100.00 6.24e-66 . . . . 25303 1 7 no PDB 3KNB . "Crystal Structure Of The Titin C-Terminus In Complex With Obscurin- Like 1" . . . . . 97.03 100 100.00 100.00 4.04e-64 . . . . 25303 1 8 no PDB 3Q5O . "Crystal Structure Of Human Titin Domain M10" . . . . . 97.03 100 100.00 100.00 4.04e-64 . . . . 25303 1 9 no PDB 4C4K . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 99.01 102 100.00 100.00 6.24e-66 . . . . 25303 1 10 no PDB 4UOW . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 96.04 97 100.00 100.00 8.83e-64 . . . . 25303 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 GLY . 25303 1 2 2 SER . 25303 1 3 3 ARG . 25303 1 4 4 GLY . 25303 1 5 5 ILE . 25303 1 6 6 PRO . 25303 1 7 7 PRO . 25303 1 8 8 LYS . 25303 1 9 9 ILE . 25303 1 10 10 GLU . 25303 1 11 11 ALA . 25303 1 12 12 LEU . 25303 1 13 13 PRO . 25303 1 14 14 SER . 25303 1 15 15 ASP . 25303 1 16 16 ILE . 25303 1 17 17 SER . 25303 1 18 18 ILE . 25303 1 19 19 ASP . 25303 1 20 20 GLU . 25303 1 21 21 GLY . 25303 1 22 22 LYS . 25303 1 23 23 VAL . 25303 1 24 24 LEU . 25303 1 25 25 THR . 25303 1 26 26 VAL . 25303 1 27 27 ALA . 25303 1 28 28 CYS . 25303 1 29 29 ALA . 25303 1 30 30 PHE . 25303 1 31 31 THR . 25303 1 32 32 GLY . 25303 1 33 33 GLU . 25303 1 34 34 PRO . 25303 1 35 35 THR . 25303 1 36 36 PRO . 25303 1 37 37 GLU . 25303 1 38 38 VAL . 25303 1 39 39 THR . 25303 1 40 40 TRP . 25303 1 41 41 SER . 25303 1 42 42 CYS . 25303 1 43 43 GLY . 25303 1 44 44 GLY . 25303 1 45 45 ARG . 25303 1 46 46 LYS . 25303 1 47 47 ILE . 25303 1 48 48 HIS . 25303 1 49 49 SER . 25303 1 50 50 GLN . 25303 1 51 51 GLU . 25303 1 52 52 GLN . 25303 1 53 53 GLY . 25303 1 54 54 ARG . 25303 1 55 55 PHE . 25303 1 56 56 HIS . 25303 1 57 57 ILE . 25303 1 58 58 GLU . 25303 1 59 59 ASN . 25303 1 60 60 THR . 25303 1 61 61 ASP . 25303 1 62 62 ASP . 25303 1 63 63 LEU . 25303 1 64 64 THR . 25303 1 65 65 THR . 25303 1 66 66 LEU . 25303 1 67 67 ILE . 25303 1 68 68 ILE . 25303 1 69 69 MET . 25303 1 70 70 ASP . 25303 1 71 71 VAL . 25303 1 72 72 GLN . 25303 1 73 73 LYS . 25303 1 74 74 GLN . 25303 1 75 75 ASP . 25303 1 76 76 GLY . 25303 1 77 77 GLY . 25303 1 78 78 LEU . 25303 1 79 79 TYR . 25303 1 80 80 THR . 25303 1 81 81 LEU . 25303 1 82 82 SER . 25303 1 83 83 LEU . 25303 1 84 84 GLY . 25303 1 85 85 ASN . 25303 1 86 86 GLU . 25303 1 87 87 PHE . 25303 1 88 88 GLY . 25303 1 89 89 SER . 25303 1 90 90 ASP . 25303 1 91 91 SER . 25303 1 92 92 ALA . 25303 1 93 93 THR . 25303 1 94 94 VAL . 25303 1 95 95 ASN . 25303 1 96 96 ILE . 25303 1 97 97 HIS . 25303 1 98 98 ILE . 25303 1 99 99 ARG . 25303 1 100 100 SER . 25303 1 101 101 ILE . 25303 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 25303 1 . SER 2 2 25303 1 . ARG 3 3 25303 1 . GLY 4 4 25303 1 . ILE 5 5 25303 1 . PRO 6 6 25303 1 . PRO 7 7 25303 1 . LYS 8 8 25303 1 . ILE 9 9 25303 1 . GLU 10 10 25303 1 . ALA 11 11 25303 1 . LEU 12 12 25303 1 . PRO 13 13 25303 1 . SER 14 14 25303 1 . ASP 15 15 25303 1 . ILE 16 16 25303 1 . SER 17 17 25303 1 . ILE 18 18 25303 1 . ASP 19 19 25303 1 . GLU 20 20 25303 1 . GLY 21 21 25303 1 . LYS 22 22 25303 1 . VAL 23 23 25303 1 . LEU 24 24 25303 1 . THR 25 25 25303 1 . VAL 26 26 25303 1 . ALA 27 27 25303 1 . CYS 28 28 25303 1 . ALA 29 29 25303 1 . PHE 30 30 25303 1 . THR 31 31 25303 1 . GLY 32 32 25303 1 . GLU 33 33 25303 1 . PRO 34 34 25303 1 . THR 35 35 25303 1 . PRO 36 36 25303 1 . GLU 37 37 25303 1 . VAL 38 38 25303 1 . THR 39 39 25303 1 . TRP 40 40 25303 1 . SER 41 41 25303 1 . CYS 42 42 25303 1 . GLY 43 43 25303 1 . GLY 44 44 25303 1 . ARG 45 45 25303 1 . LYS 46 46 25303 1 . ILE 47 47 25303 1 . HIS 48 48 25303 1 . SER 49 49 25303 1 . GLN 50 50 25303 1 . GLU 51 51 25303 1 . GLN 52 52 25303 1 . GLY 53 53 25303 1 . ARG 54 54 25303 1 . PHE 55 55 25303 1 . HIS 56 56 25303 1 . ILE 57 57 25303 1 . GLU 58 58 25303 1 . ASN 59 59 25303 1 . THR 60 60 25303 1 . ASP 61 61 25303 1 . ASP 62 62 25303 1 . LEU 63 63 25303 1 . THR 64 64 25303 1 . THR 65 65 25303 1 . LEU 66 66 25303 1 . ILE 67 67 25303 1 . ILE 68 68 25303 1 . MET 69 69 25303 1 . ASP 70 70 25303 1 . VAL 71 71 25303 1 . GLN 72 72 25303 1 . LYS 73 73 25303 1 . GLN 74 74 25303 1 . ASP 75 75 25303 1 . GLY 76 76 25303 1 . GLY 77 77 25303 1 . LEU 78 78 25303 1 . TYR 79 79 25303 1 . THR 80 80 25303 1 . LEU 81 81 25303 1 . SER 82 82 25303 1 . LEU 83 83 25303 1 . GLY 84 84 25303 1 . ASN 85 85 25303 1 . GLU 86 86 25303 1 . PHE 87 87 25303 1 . GLY 88 88 25303 1 . SER 89 89 25303 1 . ASP 90 90 25303 1 . SER 91 91 25303 1 . ALA 92 92 25303 1 . THR 93 93 25303 1 . VAL 94 94 25303 1 . ASN 95 95 25303 1 . ILE 96 96 25303 1 . HIS 97 97 25303 1 . ILE 98 98 25303 1 . ARG 99 99 25303 1 . SER 100 100 25303 1 . ILE 101 101 25303 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 25303 _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 $titin_M10 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25303 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 25303 _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 $titin_M10 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24a . . . 25303 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25303 _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 'titin M10' '[U-99% 13C; U-99% 15N]' . . 1 $titin_M10 . . . 0.5 2.5 mM . . . . 25303 1 2 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 25303 1 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 25303 1 4 NaN3 'natural abundance' . . . . . . 0.35 . . mM . . . . 25303 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25303 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25303 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 25303 _Sample_condition_list.ID 1 _Sample_condition_list.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.' 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 25303 1 pH 7.5 . pH 25303 1 pressure 1 . atm 25303 1 temperature 298 . K 25303 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25303 _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' . . 25303 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25303 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 25303 _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 25303 _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 . . . 25303 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 25303 _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 . . . . . . . . . . . . . . . . 25303 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25303 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25303 1 4 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25303 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25303 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 25303 _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 . . . . . . . . . 25303 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25303 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25303 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 25303 _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' . . . 25303 1 2 '3D CBCA(CO)NH' . . . 25303 1 3 '3D HNCO' . . . 25303 1 4 '3D HCACO' . . . 25303 1 5 '3D HNCACB' . . . 25303 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLY H H 1 7.386 0.002 . 1 . . . . 4 GLY H . 25303 1 2 . 1 1 4 4 GLY N N 15 109.92 0.01 . 1 . . . . 4 GLY N . 25303 1 3 . 1 1 5 5 ILE H H 1 9.130 0.002 . 1 . . . . 5 ILE H . 25303 1 4 . 1 1 5 5 ILE N N 15 121.81 0.01 . 1 . . . . 5 ILE N . 25303 1 5 . 1 1 10 10 GLU H H 1 8.753 0.002 . 1 . . . . 10 GLU H . 25303 1 6 . 1 1 10 10 GLU N N 15 129.72 0.01 . 1 . . . . 10 GLU N . 25303 1 7 . 1 1 11 11 ALA H H 1 6.818 0.002 . 1 . . . . 11 ALA H . 25303 1 8 . 1 1 11 11 ALA N N 15 114.87 0.01 . 1 . . . . 11 ALA N . 25303 1 9 . 1 1 12 12 LEU H H 1 8.689 0.002 . 1 . . . . 12 LEU H . 25303 1 10 . 1 1 12 12 LEU N N 15 127.02 0.01 . 1 . . . . 12 LEU N . 25303 1 11 . 1 1 14 14 SER H H 1 8.405 0.002 . 1 . . . . 14 SER H . 25303 1 12 . 1 1 14 14 SER N N 15 113.73 0.01 . 1 . . . . 14 SER N . 25303 1 13 . 1 1 15 15 ASP H H 1 7.510 0.002 . 1 . . . . 15 ASP H . 25303 1 14 . 1 1 15 15 ASP N N 15 120.67 0.01 . 1 . . . . 15 ASP N . 25303 1 15 . 1 1 16 16 ILE H H 1 8.759 0.002 . 1 . . . . 16 ILE H . 25303 1 16 . 1 1 16 16 ILE N N 15 121.09 0.01 . 1 . . . . 16 ILE N . 25303 1 17 . 1 1 17 17 SER H H 1 7.806 0.002 . 1 . . . . 17 SER H . 25303 1 18 . 1 1 17 17 SER N N 15 119.56 0.01 . 1 . . . . 17 SER N . 25303 1 19 . 1 1 19 19 ASP H H 1 7.909 0.002 . 1 . . . . 19 ASP H . 25303 1 20 . 1 1 19 19 ASP N N 15 125.52 0.01 . 1 . . . . 19 ASP N . 25303 1 21 . 1 1 20 20 GLU H H 1 8.013 0.002 . 1 . . . . 20 GLU H . 25303 1 22 . 1 1 20 20 GLU N N 15 118.24 0.01 . 1 . . . . 20 GLU N . 25303 1 23 . 1 1 21 21 GLY H H 1 9.812 0.002 . 1 . . . . 21 GLY H . 25303 1 24 . 1 1 21 21 GLY N N 15 112.52 0.01 . 1 . . . . 21 GLY N . 25303 1 25 . 1 1 22 22 LYS H H 1 7.174 0.002 . 1 . . . . 22 LYS H . 25303 1 26 . 1 1 22 22 LYS N N 15 119.29 0.01 . 1 . . . . 22 LYS N . 25303 1 27 . 1 1 25 25 THR H H 1 8.625 0.002 . 1 . . . . 25 THR H . 25303 1 28 . 1 1 25 25 THR N N 15 120.16 0.01 . 1 . . . . 25 THR N . 25303 1 29 . 1 1 26 26 VAL H H 1 9.388 0.002 . 1 . . . . 26 VAL H . 25303 1 30 . 1 1 26 26 VAL N N 15 126.37 0.01 . 1 . . . . 26 VAL N . 25303 1 31 . 1 1 27 27 ALA H H 1 8.556 0.002 . 1 . . . . 27 ALA H . 25303 1 32 . 1 1 27 27 ALA N N 15 128.71 0.01 . 1 . . . . 27 ALA N . 25303 1 33 . 1 1 28 28 CYS H H 1 9.517 0.002 . 1 . . . . 28 CYS H . 25303 1 34 . 1 1 28 28 CYS N N 15 121.53 0.01 . 1 . . . . 28 CYS N . 25303 1 35 . 1 1 29 29 ALA H H 1 9.470 0.002 . 1 . . . . 29 ALA H . 25303 1 36 . 1 1 29 29 ALA N N 15 133.16 0.01 . 1 . . . . 29 ALA N . 25303 1 37 . 1 1 30 30 PHE H H 1 7.551 0.002 . 1 . . . . 30 PHE H . 25303 1 38 . 1 1 30 30 PHE N N 15 114.50 0.01 . 1 . . . . 30 PHE N . 25303 1 39 . 1 1 31 31 THR H H 1 8.478 0.002 . 1 . . . . 31 THR H . 25303 1 40 . 1 1 31 31 THR N N 15 110.17 0.01 . 1 . . . . 31 THR N . 25303 1 41 . 1 1 32 32 GLY H H 1 8.356 0.002 . 1 . . . . 32 GLY H . 25303 1 42 . 1 1 32 32 GLY N N 15 107.40 0.01 . 1 . . . . 32 GLY N . 25303 1 43 . 1 1 35 35 THR H H 1 8.581 0.002 . 1 . . . . 35 THR H . 25303 1 44 . 1 1 35 35 THR N N 15 118.82 0.01 . 1 . . . . 35 THR N . 25303 1 45 . 1 1 37 37 GLU H H 1 8.747 0.002 . 1 . . . . 37 GLU H . 25303 1 46 . 1 1 37 37 GLU N N 15 119.88 0.01 . 1 . . . . 37 GLU N . 25303 1 47 . 1 1 38 38 VAL H H 1 8.596 0.002 . 1 . . . . 38 VAL H . 25303 1 48 . 1 1 38 38 VAL N N 15 129.78 0.01 . 1 . . . . 38 VAL N . 25303 1 49 . 1 1 40 40 TRP H H 1 9.658 0.002 . 1 . . . . 40 TRP H . 25303 1 50 . 1 1 40 40 TRP N N 15 130.10 0.01 . 1 . . . . 40 TRP N . 25303 1 51 . 1 1 41 41 SER H H 1 9.415 0.002 . 1 . . . . 41 SER H . 25303 1 52 . 1 1 41 41 SER N N 15 115.04 0.01 . 1 . . . . 41 SER N . 25303 1 53 . 1 1 42 42 CYS H H 1 8.534 0.002 . 1 . . . . 42 CYS H . 25303 1 54 . 1 1 42 42 CYS N N 15 120.42 0.01 . 1 . . . . 42 CYS N . 25303 1 55 . 1 1 45 45 ARG H H 1 7.616 0.002 . 1 . . . . 45 ARG H . 25303 1 56 . 1 1 45 45 ARG N N 15 121.15 0.01 . 1 . . . . 45 ARG N . 25303 1 57 . 1 1 46 46 LYS H H 1 8.415 0.002 . 1 . . . . 46 LYS H . 25303 1 58 . 1 1 46 46 LYS N N 15 126.28 0.01 . 1 . . . . 46 LYS N . 25303 1 59 . 1 1 47 47 ILE H H 1 8.806 0.002 . 1 . . . . 47 ILE H . 25303 1 60 . 1 1 47 47 ILE N N 15 126.66 0.01 . 1 . . . . 47 ILE N . 25303 1 61 . 1 1 48 48 HIS H H 1 8.232 0.002 . 1 . . . . 48 HIS H . 25303 1 62 . 1 1 48 48 HIS N N 15 125.47 0.01 . 1 . . . . 48 HIS N . 25303 1 63 . 1 1 52 52 GLN H H 1 7.985 0.002 . 1 . . . . 52 GLN H . 25303 1 64 . 1 1 52 52 GLN N N 15 119.57 0.01 . 1 . . . . 52 GLN N . 25303 1 65 . 1 1 53 53 GLY H H 1 8.115 0.002 . 1 . . . . 53 GLY H . 25303 1 66 . 1 1 53 53 GLY N N 15 108.32 0.01 . 1 . . . . 53 GLY N . 25303 1 67 . 1 1 55 55 PHE H H 1 7.738 0.002 . 1 . . . . 55 PHE H . 25303 1 68 . 1 1 55 55 PHE N N 15 117.34 0.01 . 1 . . . . 55 PHE N . 25303 1 69 . 1 1 56 56 HIS H H 1 9.074 0.002 . 1 . . . . 56 HIS H . 25303 1 70 . 1 1 56 56 HIS N N 15 124.68 0.01 . 1 . . . . 56 HIS N . 25303 1 71 . 1 1 57 57 ILE H H 1 8.162 0.002 . 1 . . . . 57 ILE H . 25303 1 72 . 1 1 57 57 ILE N N 15 122.52 0.01 . 1 . . . . 57 ILE N . 25303 1 73 . 1 1 58 58 GLU H H 1 9.012 0.002 . 1 . . . . 58 GLU H . 25303 1 74 . 1 1 58 58 GLU N N 15 128.14 0.01 . 1 . . . . 58 GLU N . 25303 1 75 . 1 1 59 59 ASN H H 1 9.232 0.002 . 1 . . . . 59 ASN H . 25303 1 76 . 1 1 59 59 ASN N N 15 126.28 0.01 . 1 . . . . 59 ASN N . 25303 1 77 . 1 1 60 60 THR H H 1 9.312 0.002 . 1 . . . . 60 THR H . 25303 1 78 . 1 1 60 60 THR N N 15 117.12 0.01 . 1 . . . . 60 THR N . 25303 1 79 . 1 1 61 61 ASP H H 1 8.377 0.002 . 1 . . . . 61 ASP H . 25303 1 80 . 1 1 61 61 ASP N N 15 117.45 0.01 . 1 . . . . 61 ASP N . 25303 1 81 . 1 1 62 62 ASP H H 1 7.962 0.002 . 1 . . . . 62 ASP H . 25303 1 82 . 1 1 62 62 ASP N N 15 115.87 0.01 . 1 . . . . 62 ASP N . 25303 1 83 . 1 1 63 63 LEU H H 1 7.067 0.002 . 1 . . . . 63 LEU H . 25303 1 84 . 1 1 63 63 LEU N N 15 121.18 0.01 . 1 . . . . 63 LEU N . 25303 1 85 . 1 1 65 65 THR H H 1 8.574 0.002 . 1 . . . . 65 THR H . 25303 1 86 . 1 1 65 65 THR N N 15 125.28 0.01 . 1 . . . . 65 THR N . 25303 1 87 . 1 1 66 66 LEU H H 1 8.858 0.002 . 1 . . . . 66 LEU H . 25303 1 88 . 1 1 66 66 LEU N N 15 129.77 0.01 . 1 . . . . 66 LEU N . 25303 1 89 . 1 1 67 67 ILE H H 1 8.998 0.002 . 1 . . . . 67 ILE H . 25303 1 90 . 1 1 67 67 ILE N N 15 127.31 0.01 . 1 . . . . 67 ILE N . 25303 1 91 . 1 1 68 68 ILE H H 1 8.848 0.002 . 1 . . . . 68 ILE H . 25303 1 92 . 1 1 68 68 ILE N N 15 123.35 0.01 . 1 . . . . 68 ILE N . 25303 1 93 . 1 1 69 69 MET H H 1 8.276 0.002 . 1 . . . . 69 MET H . 25303 1 94 . 1 1 69 69 MET N N 15 122.61 0.01 . 1 . . . . 69 MET N . 25303 1 95 . 1 1 70 70 ASP H H 1 7.001 0.002 . 1 . . . . 70 ASP H . 25303 1 96 . 1 1 70 70 ASP N N 15 118.93 0.01 . 1 . . . . 70 ASP N . 25303 1 97 . 1 1 71 71 VAL H H 1 8.129 0.002 . 1 . . . . 71 VAL H . 25303 1 98 . 1 1 71 71 VAL N N 15 115.21 0.01 . 1 . . . . 71 VAL N . 25303 1 99 . 1 1 72 72 GLN H H 1 9.262 0.002 . 1 . . . . 72 GLN H . 25303 1 100 . 1 1 72 72 GLN N N 15 125.42 0.01 . 1 . . . . 72 GLN N . 25303 1 101 . 1 1 73 73 LYS H H 1 9.238 0.002 . 1 . . . . 73 LYS H . 25303 1 102 . 1 1 73 73 LYS N N 15 122.07 0.01 . 1 . . . . 73 LYS N . 25303 1 103 . 1 1 74 74 GLN H H 1 8.810 0.002 . 1 . . . . 74 GLN H . 25303 1 104 . 1 1 74 74 GLN N N 15 115.66 0.01 . 1 . . . . 74 GLN N . 25303 1 105 . 1 1 75 75 ASP H H 1 8.211 0.002 . 1 . . . . 75 ASP H . 25303 1 106 . 1 1 75 75 ASP N N 15 119.96 0.01 . 1 . . . . 75 ASP N . 25303 1 107 . 1 1 76 76 GLY H H 1 7.633 0.002 . 1 . . . . 76 GLY H . 25303 1 108 . 1 1 76 76 GLY N N 15 105.66 0.01 . 1 . . . . 76 GLY N . 25303 1 109 . 1 1 77 77 GLY H H 1 8.869 0.002 . 1 . . . . 77 GLY H . 25303 1 110 . 1 1 77 77 GLY N N 15 109.72 0.01 . 1 . . . . 77 GLY N . 25303 1 111 . 1 1 78 78 LEU H H 1 8.268 0.002 . 1 . . . . 78 LEU H . 25303 1 112 . 1 1 78 78 LEU N N 15 120.55 0.01 . 1 . . . . 78 LEU N . 25303 1 113 . 1 1 79 79 TYR H H 1 9.829 0.002 . 1 . . . . 79 TYR H . 25303 1 114 . 1 1 79 79 TYR N N 15 131.68 0.01 . 1 . . . . 79 TYR N . 25303 1 115 . 1 1 80 80 THR H H 1 9.287 0.002 . 1 . . . . 80 THR H . 25303 1 116 . 1 1 80 80 THR N N 15 118.21 0.01 . 1 . . . . 80 THR N . 25303 1 117 . 1 1 81 81 LEU H H 1 8.860 0.002 . 1 . . . . 81 LEU H . 25303 1 118 . 1 1 81 81 LEU N N 15 131.05 0.01 . 1 . . . . 81 LEU N . 25303 1 119 . 1 1 82 82 SER H H 1 8.942 0.002 . 1 . . . . 82 SER H . 25303 1 120 . 1 1 82 82 SER N N 15 119.86 0.01 . 1 . . . . 82 SER N . 25303 1 121 . 1 1 83 83 LEU H H 1 8.717 0.002 . 1 . . . . 83 LEU H . 25303 1 122 . 1 1 83 83 LEU N N 15 122.07 0.01 . 1 . . . . 83 LEU N . 25303 1 123 . 1 1 84 84 GLY H H 1 7.934 0.002 . 1 . . . . 84 GLY H . 25303 1 124 . 1 1 84 84 GLY N N 15 106.38 0.01 . 1 . . . . 84 GLY N . 25303 1 125 . 1 1 85 85 ASN H H 1 8.959 0.002 . 1 . . . . 85 ASN H . 25303 1 126 . 1 1 85 85 ASN N N 15 121.30 0.01 . 1 . . . . 85 ASN N . 25303 1 127 . 1 1 86 86 GLU H H 1 9.209 0.002 . 1 . . . . 86 GLU H . 25303 1 128 . 1 1 86 86 GLU N N 15 116.32 0.01 . 1 . . . . 86 GLU N . 25303 1 129 . 1 1 87 87 PHE H H 1 7.923 0.002 . 1 . . . . 87 PHE H . 25303 1 130 . 1 1 87 87 PHE N N 15 115.85 0.01 . 1 . . . . 87 PHE N . 25303 1 131 . 1 1 88 88 GLY H H 1 7.760 0.002 . 1 . . . . 88 GLY H . 25303 1 132 . 1 1 88 88 GLY N N 15 107.28 0.01 . 1 . . . . 88 GLY N . 25303 1 133 . 1 1 89 89 SER H H 1 8.458 0.002 . 1 . . . . 89 SER H . 25303 1 134 . 1 1 89 89 SER N N 15 112.41 0.01 . 1 . . . . 89 SER N . 25303 1 135 . 1 1 90 90 ASP H H 1 8.468 0.002 . 1 . . . . 90 ASP H . 25303 1 136 . 1 1 90 90 ASP N N 15 120.54 0.01 . 1 . . . . 90 ASP N . 25303 1 137 . 1 1 91 91 SER H H 1 8.202 0.002 . 1 . . . . 91 SER H . 25303 1 138 . 1 1 91 91 SER N N 15 115.49 0.01 . 1 . . . . 91 SER N . 25303 1 139 . 1 1 92 92 ALA H H 1 8.809 0.002 . 1 . . . . 92 ALA H . 25303 1 140 . 1 1 92 92 ALA N N 15 124.13 0.01 . 1 . . . . 92 ALA N . 25303 1 141 . 1 1 93 93 THR H H 1 8.305 0.002 . 1 . . . . 93 THR H . 25303 1 142 . 1 1 93 93 THR N N 15 111.35 0.01 . 1 . . . . 93 THR N . 25303 1 143 . 1 1 94 94 VAL H H 1 9.438 0.002 . 1 . . . . 94 VAL H . 25303 1 144 . 1 1 94 94 VAL N N 15 122.42 0.01 . 1 . . . . 94 VAL N . 25303 1 145 . 1 1 95 95 ASN H H 1 8.423 0.002 . 1 . . . . 95 ASN H . 25303 1 146 . 1 1 95 95 ASN N N 15 128.26 0.01 . 1 . . . . 95 ASN N . 25303 1 147 . 1 1 96 96 ILE H H 1 9.004 0.002 . 1 . . . . 96 ILE H . 25303 1 148 . 1 1 96 96 ILE N N 15 126.56 0.01 . 1 . . . . 96 ILE N . 25303 1 149 . 1 1 97 97 HIS H H 1 9.205 0.002 . 1 . . . . 97 HIS H . 25303 1 150 . 1 1 97 97 HIS N N 15 129.20 0.01 . 1 . . . . 97 HIS N . 25303 1 151 . 1 1 98 98 ILE H H 1 8.547 0.002 . 1 . . . . 98 ILE H . 25303 1 152 . 1 1 98 98 ILE N N 15 124.31 0.01 . 1 . . . . 98 ILE N . 25303 1 153 . 1 1 99 99 ARG H H 1 8.882 0.002 . 1 . . . . 99 ARG H . 25303 1 154 . 1 1 99 99 ARG N N 15 128.96 0.01 . 1 . . . . 99 ARG N . 25303 1 155 . 1 1 100 100 SER H H 1 8.440 0.002 . 1 . . . . 100 SER H . 25303 1 156 . 1 1 100 100 SER N N 15 120.02 0.01 . 1 . . . . 100 SER N . 25303 1 157 . 1 1 101 101 ILE H H 1 8.187 0.002 . 1 . . . . 101 ILE H . 25303 1 158 . 1 1 101 101 ILE N N 15 127.12 0.01 . 1 . . . . 101 ILE N . 25303 1 stop_ save_