data_25406 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25406 _Entry.Title ; Titin M10 H56P mutation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-29 _Entry.Accession_date 2014-12-29 _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 'titin M10 H56P HSQC coordinates at 25C' _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. . 25406 2 Michael Rudloff . . . 25406 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25406 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 76 25406 '1H chemical shifts' 76 25406 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 . 25406 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25301 OBSC-Ig1 25406 BMRB 25303 'titin M10-obscurin-Ig1' 25406 BMRB 25304 'obscurin Ig1 bound to titin M10' 25406 BMRB 25305 'titin M10' 25406 BMRB 25308 'obscurin Ig58' 25406 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25406 _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. . 25406 1 2 Alec Woosley . N. . 25406 1 3 Nathan Wright . T. . 25406 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LGMD2J 25406 1 M10 25406 1 obscurin 25406 1 titin 25406 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25406 _Assembly.ID 1 _Assembly.Name H56P _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 H56P 1 $H56P A . yes native no no . . . 25406 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H56P _Entity.Sf_category entity _Entity.Sf_framecode H56P _Entity.Entry_ID 25406 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name H56P _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 ; HHHHHHGSRGIPPKIEALPS DISIDEGKVLTVACAFTGEP TPEVTWSCGGRKIHSQEQGR FPIENTDDLTTLIIMDVQKQ DGGLYTLSLGNEFGSDSATV NIHIRSI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq GSRGIPPKIEALPSDISIDEGKVLTVACAFTGEPTPEVTWSCGGRKIHSQEQGRFPIENTDDLTTLIIMDVQKQDGGLYTLSLGNEFGSDSATVNIHIRSI _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 25303 . titin_M10 . . . . . 94.39 101 99.01 99.01 9.47e-65 . . . . 25406 1 2 no BMRB 25305 . titin_M10 . . . . . 94.39 101 99.01 99.01 9.47e-65 . . . . 25406 1 3 no PDB 2WP3 . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig Complex" . . . . . 93.46 102 99.00 99.00 5.41e-64 . . . . 25406 1 4 no PDB 2WWK . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig F17r Mutant Complex" . . . . . 93.46 102 99.00 99.00 5.41e-64 . . . . 25406 1 5 no PDB 2WWM . "Crystal Structure Of The Titin M10-Obscurin Like 1 Ig Complex In Space Group P1" . . . . . 93.46 102 99.00 99.00 5.41e-64 . . . . 25406 1 6 no PDB 2Y9R . "Crystal Structure Of The M10 Domain Of Titin" . . . . . 93.46 102 99.00 99.00 5.41e-64 . . . . 25406 1 7 no PDB 3KNB . "Crystal Structure Of The Titin C-Terminus In Complex With Obscurin- Like 1" . . . . . 91.59 100 98.98 98.98 3.82e-62 . . . . 25406 1 8 no PDB 3Q5O . "Crystal Structure Of Human Titin Domain M10" . . . . . 91.59 100 98.98 98.98 3.82e-62 . . . . 25406 1 9 no PDB 4C4K . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 93.46 102 99.00 99.00 5.41e-64 . . . . 25406 1 10 no PDB 4UOW . "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" . . . . . 90.65 97 98.97 98.97 9.10e-62 . . . . 25406 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 -5 HIS . 25406 1 2 -4 HIS . 25406 1 3 -3 HIS . 25406 1 4 -2 HIS . 25406 1 5 -1 HIS . 25406 1 6 0 HIS . 25406 1 7 1 GLY . 25406 1 8 2 SER . 25406 1 9 3 ARG . 25406 1 10 4 GLY . 25406 1 11 5 ILE . 25406 1 12 6 PRO . 25406 1 13 7 PRO . 25406 1 14 8 LYS . 25406 1 15 9 ILE . 25406 1 16 10 GLU . 25406 1 17 11 ALA . 25406 1 18 12 LEU . 25406 1 19 13 PRO . 25406 1 20 14 SER . 25406 1 21 15 ASP . 25406 1 22 16 ILE . 25406 1 23 17 SER . 25406 1 24 18 ILE . 25406 1 25 19 ASP . 25406 1 26 20 GLU . 25406 1 27 21 GLY . 25406 1 28 22 LYS . 25406 1 29 23 VAL . 25406 1 30 24 LEU . 25406 1 31 25 THR . 25406 1 32 26 VAL . 25406 1 33 27 ALA . 25406 1 34 28 CYS . 25406 1 35 29 ALA . 25406 1 36 30 PHE . 25406 1 37 31 THR . 25406 1 38 32 GLY . 25406 1 39 33 GLU . 25406 1 40 34 PRO . 25406 1 41 35 THR . 25406 1 42 36 PRO . 25406 1 43 37 GLU . 25406 1 44 38 VAL . 25406 1 45 39 THR . 25406 1 46 40 TRP . 25406 1 47 41 SER . 25406 1 48 42 CYS . 25406 1 49 43 GLY . 25406 1 50 44 GLY . 25406 1 51 45 ARG . 25406 1 52 46 LYS . 25406 1 53 47 ILE . 25406 1 54 48 HIS . 25406 1 55 49 SER . 25406 1 56 50 GLN . 25406 1 57 51 GLU . 25406 1 58 52 GLN . 25406 1 59 53 GLY . 25406 1 60 54 ARG . 25406 1 61 55 PHE . 25406 1 62 56 PRO . 25406 1 63 57 ILE . 25406 1 64 58 GLU . 25406 1 65 59 ASN . 25406 1 66 60 THR . 25406 1 67 61 ASP . 25406 1 68 62 ASP . 25406 1 69 63 LEU . 25406 1 70 64 THR . 25406 1 71 65 THR . 25406 1 72 66 LEU . 25406 1 73 67 ILE . 25406 1 74 68 ILE . 25406 1 75 69 MET . 25406 1 76 70 ASP . 25406 1 77 71 VAL . 25406 1 78 72 GLN . 25406 1 79 73 LYS . 25406 1 80 74 GLN . 25406 1 81 75 ASP . 25406 1 82 76 GLY . 25406 1 83 77 GLY . 25406 1 84 78 LEU . 25406 1 85 79 TYR . 25406 1 86 80 THR . 25406 1 87 81 LEU . 25406 1 88 82 SER . 25406 1 89 83 LEU . 25406 1 90 84 GLY . 25406 1 91 85 ASN . 25406 1 92 86 GLU . 25406 1 93 87 PHE . 25406 1 94 88 GLY . 25406 1 95 89 SER . 25406 1 96 90 ASP . 25406 1 97 91 SER . 25406 1 98 92 ALA . 25406 1 99 93 THR . 25406 1 100 94 VAL . 25406 1 101 95 ASN . 25406 1 102 96 ILE . 25406 1 103 97 HIS . 25406 1 104 98 ILE . 25406 1 105 99 ARG . 25406 1 106 100 SER . 25406 1 107 101 ILE . 25406 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 . HIS 1 1 25406 1 . HIS 2 2 25406 1 . HIS 3 3 25406 1 . HIS 4 4 25406 1 . HIS 5 5 25406 1 . HIS 6 6 25406 1 . GLY 7 7 25406 1 . SER 8 8 25406 1 . ARG 9 9 25406 1 . GLY 10 10 25406 1 . ILE 11 11 25406 1 . PRO 12 12 25406 1 . PRO 13 13 25406 1 . LYS 14 14 25406 1 . ILE 15 15 25406 1 . GLU 16 16 25406 1 . ALA 17 17 25406 1 . LEU 18 18 25406 1 . PRO 19 19 25406 1 . SER 20 20 25406 1 . ASP 21 21 25406 1 . ILE 22 22 25406 1 . SER 23 23 25406 1 . ILE 24 24 25406 1 . ASP 25 25 25406 1 . GLU 26 26 25406 1 . GLY 27 27 25406 1 . LYS 28 28 25406 1 . VAL 29 29 25406 1 . LEU 30 30 25406 1 . THR 31 31 25406 1 . VAL 32 32 25406 1 . ALA 33 33 25406 1 . CYS 34 34 25406 1 . ALA 35 35 25406 1 . PHE 36 36 25406 1 . THR 37 37 25406 1 . GLY 38 38 25406 1 . GLU 39 39 25406 1 . PRO 40 40 25406 1 . THR 41 41 25406 1 . PRO 42 42 25406 1 . GLU 43 43 25406 1 . VAL 44 44 25406 1 . THR 45 45 25406 1 . TRP 46 46 25406 1 . SER 47 47 25406 1 . CYS 48 48 25406 1 . GLY 49 49 25406 1 . GLY 50 50 25406 1 . ARG 51 51 25406 1 . LYS 52 52 25406 1 . ILE 53 53 25406 1 . HIS 54 54 25406 1 . SER 55 55 25406 1 . GLN 56 56 25406 1 . GLU 57 57 25406 1 . GLN 58 58 25406 1 . GLY 59 59 25406 1 . ARG 60 60 25406 1 . PHE 61 61 25406 1 . PRO 62 62 25406 1 . ILE 63 63 25406 1 . GLU 64 64 25406 1 . ASN 65 65 25406 1 . THR 66 66 25406 1 . ASP 67 67 25406 1 . ASP 68 68 25406 1 . LEU 69 69 25406 1 . THR 70 70 25406 1 . THR 71 71 25406 1 . LEU 72 72 25406 1 . ILE 73 73 25406 1 . ILE 74 74 25406 1 . MET 75 75 25406 1 . ASP 76 76 25406 1 . VAL 77 77 25406 1 . GLN 78 78 25406 1 . LYS 79 79 25406 1 . GLN 80 80 25406 1 . ASP 81 81 25406 1 . GLY 82 82 25406 1 . GLY 83 83 25406 1 . LEU 84 84 25406 1 . TYR 85 85 25406 1 . THR 86 86 25406 1 . LEU 87 87 25406 1 . SER 88 88 25406 1 . LEU 89 89 25406 1 . GLY 90 90 25406 1 . ASN 91 91 25406 1 . GLU 92 92 25406 1 . PHE 93 93 25406 1 . GLY 94 94 25406 1 . SER 95 95 25406 1 . ASP 96 96 25406 1 . SER 97 97 25406 1 . ALA 98 98 25406 1 . THR 99 99 25406 1 . VAL 100 100 25406 1 . ASN 101 101 25406 1 . ILE 102 102 25406 1 . HIS 103 103 25406 1 . ILE 104 104 25406 1 . ARG 105 105 25406 1 . SER 106 106 25406 1 . ILE 107 107 25406 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 25406 _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 $H56P . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'skeletal titin' 'Mutation of the hman M10 domain in titin' 25406 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 25406 _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 $H56P . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 BL-21(DE3) . . . . pET24a . . . 25406 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25406 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 H56P '[U-99% 15N]' . . 1 $H56P . . 1 . . mM . . . . 25406 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 25406 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25406 1 4 'sodim fluoride' 'natural abundance' . . . . . . 50 . . mM . . . . 25406 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 25406 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 25406 1 pH 7.2 . pH 25406 1 pressure 1 . atm 25406 1 temperature 298 . K 25406 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25406 _Software.ID 1 _Software.Name NMRDraw _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' . . 25406 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25406 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 25406 _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 25406 _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 . . . 25406 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 25406 _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 . . . . . . . . . . . . . . . . 25406 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25406 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 25406 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25406 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25406 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 25406 _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' . . . 25406 1 2 '3D 1H-15N NOESY' . . . 25406 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 9 9 ARG H H 1 8.631 0.002 . 1 . . . . 3 ARG H . 25406 1 2 . 1 1 9 9 ARG N N 15 123.38 0.01 . 1 . . . . 3 ARG N . 25406 1 3 . 1 1 10 10 GLY H H 1 7.374 0.002 . 1 . . . . 4 GLY H . 25406 1 4 . 1 1 10 10 GLY N N 15 109.82 0.01 . 1 . . . . 4 GLY N . 25406 1 5 . 1 1 11 11 ILE H H 1 9.102 0.002 . 1 . . . . 5 ILE H . 25406 1 6 . 1 1 11 11 ILE N N 15 121.67 0.01 . 1 . . . . 5 ILE N . 25406 1 7 . 1 1 16 16 GLU H H 1 8.698 0.002 . 1 . . . . 10 GLU H . 25406 1 8 . 1 1 16 16 GLU N N 15 129.66 0.01 . 1 . . . . 10 GLU N . 25406 1 9 . 1 1 17 17 ALA H H 1 7.482 0.002 . 1 . . . . 11 ALA H . 25406 1 10 . 1 1 17 17 ALA N N 15 119.10 0.01 . 1 . . . . 11 ALA N . 25406 1 11 . 1 1 18 18 LEU H H 1 8.323 0.002 . 1 . . . . 12 LEU H . 25406 1 12 . 1 1 18 18 LEU N N 15 125.55 0.01 . 1 . . . . 12 LEU N . 25406 1 13 . 1 1 20 20 SER H H 1 8.412 0.002 . 1 . . . . 14 SER H . 25406 1 14 . 1 1 20 20 SER N N 15 112.93 0.01 . 1 . . . . 14 SER N . 25406 1 15 . 1 1 21 21 ASP H H 1 7.681 0.002 . 1 . . . . 15 ASP H . 25406 1 16 . 1 1 21 21 ASP N N 15 120.52 0.01 . 1 . . . . 15 ASP N . 25406 1 17 . 1 1 22 22 ILE H H 1 8.898 0.002 . 1 . . . . 16 ILE H . 25406 1 18 . 1 1 22 22 ILE N N 15 122.22 0.01 . 1 . . . . 16 ILE N . 25406 1 19 . 1 1 23 23 SER H H 1 8.470 0.002 . 1 . . . . 17 SER H . 25406 1 20 . 1 1 23 23 SER N N 15 121.33 0.01 . 1 . . . . 17 SER N . 25406 1 21 . 1 1 24 24 ILE H H 1 8.776 0.002 . 1 . . . . 18 ILE H . 25406 1 22 . 1 1 24 24 ILE N N 15 123.56 0.01 . 1 . . . . 18 ILE N . 25406 1 23 . 1 1 25 25 ASP H H 1 7.811 0.002 . 1 . . . . 19 ASP H . 25406 1 24 . 1 1 25 25 ASP N N 15 126.51 0.01 . 1 . . . . 19 ASP N . 25406 1 25 . 1 1 26 26 GLU H H 1 8.091 0.002 . 1 . . . . 20 GLU H . 25406 1 26 . 1 1 26 26 GLU N N 15 119.20 0.01 . 1 . . . . 20 GLU N . 25406 1 27 . 1 1 27 27 GLY H H 1 9.691 0.002 . 1 . . . . 21 GLY H . 25406 1 28 . 1 1 27 27 GLY N N 15 113.06 0.01 . 1 . . . . 21 GLY N . 25406 1 29 . 1 1 28 28 LYS H H 1 7.266 0.002 . 1 . . . . 22 LYS H . 25406 1 30 . 1 1 28 28 LYS N N 15 120.17 0.01 . 1 . . . . 22 LYS N . 25406 1 31 . 1 1 29 29 VAL H H 1 7.722 0.002 . 1 . . . . 23 VAL H . 25406 1 32 . 1 1 29 29 VAL N N 15 117.19 0.01 . 1 . . . . 23 VAL N . 25406 1 33 . 1 1 30 30 LEU H H 1 8.881 0.002 . 1 . . . . 24 LEU H . 25406 1 34 . 1 1 30 30 LEU N N 15 131.90 0.01 . 1 . . . . 24 LEU N . 25406 1 35 . 1 1 31 31 THR H H 1 8.031 0.002 . 1 . . . . 25 THR H . 25406 1 36 . 1 1 31 31 THR N N 15 119.67 0.01 . 1 . . . . 25 THR N . 25406 1 37 . 1 1 32 32 VAL H H 1 9.467 0.002 . 1 . . . . 26 VAL H . 25406 1 38 . 1 1 32 32 VAL N N 15 125.74 0.01 . 1 . . . . 26 VAL N . 25406 1 39 . 1 1 33 33 ALA H H 1 8.511 0.002 . 1 . . . . 27 ALA H . 25406 1 40 . 1 1 33 33 ALA N N 15 129.98 0.01 . 1 . . . . 27 ALA N . 25406 1 41 . 1 1 34 34 CYS H H 1 9.506 0.002 . 1 . . . . 28 CYS H . 25406 1 42 . 1 1 34 34 CYS N N 15 123.46 0.01 . 1 . . . . 28 CYS N . 25406 1 43 . 1 1 35 35 ALA H H 1 8.848 0.002 . 1 . . . . 29 ALA H . 25406 1 44 . 1 1 35 35 ALA N N 15 131.37 0.01 . 1 . . . . 29 ALA N . 25406 1 45 . 1 1 36 36 PHE H H 1 7.486 0.002 . 1 . . . . 30 PHE H . 25406 1 46 . 1 1 36 36 PHE N N 15 114.63 0.01 . 1 . . . . 30 PHE N . 25406 1 47 . 1 1 37 37 THR H H 1 8.423 0.002 . 1 . . . . 31 THR H . 25406 1 48 . 1 1 37 37 THR N N 15 110.13 0.01 . 1 . . . . 31 THR N . 25406 1 49 . 1 1 38 38 GLY H H 1 8.342 0.002 . 1 . . . . 32 GLY H . 25406 1 50 . 1 1 38 38 GLY N N 15 107.41 0.01 . 1 . . . . 32 GLY N . 25406 1 51 . 1 1 41 41 THR H H 1 8.544 0.002 . 1 . . . . 35 THR H . 25406 1 52 . 1 1 41 41 THR N N 15 118.68 0.01 . 1 . . . . 35 THR N . 25406 1 53 . 1 1 43 43 GLU H H 1 8.736 0.002 . 1 . . . . 37 GLU H . 25406 1 54 . 1 1 43 43 GLU N N 15 120.09 0.01 . 1 . . . . 37 GLU N . 25406 1 55 . 1 1 44 44 VAL H H 1 8.567 0.002 . 1 . . . . 38 VAL H . 25406 1 56 . 1 1 44 44 VAL N N 15 129.51 0.01 . 1 . . . . 38 VAL N . 25406 1 57 . 1 1 46 46 TRP H H 1 9.575 0.002 . 1 . . . . 40 TRP H . 25406 1 58 . 1 1 46 46 TRP N N 15 130.22 0.01 . 1 . . . . 40 TRP N . 25406 1 59 . 1 1 47 47 SER H H 1 9.446 0.002 . 1 . . . . 41 SER H . 25406 1 60 . 1 1 47 47 SER N N 15 115.13 0.01 . 1 . . . . 41 SER N . 25406 1 61 . 1 1 48 48 CYS H H 1 8.535 0.002 . 1 . . . . 42 CYS H . 25406 1 62 . 1 1 48 48 CYS N N 15 120.57 0.01 . 1 . . . . 42 CYS N . 25406 1 63 . 1 1 51 51 ARG H H 1 7.631 0.002 . 1 . . . . 45 ARG H . 25406 1 64 . 1 1 51 51 ARG N N 15 121.19 0.01 . 1 . . . . 45 ARG N . 25406 1 65 . 1 1 52 52 LYS H H 1 8.504 0.002 . 1 . . . . 46 LYS H . 25406 1 66 . 1 1 52 52 LYS N N 15 126.07 0.01 . 1 . . . . 46 LYS N . 25406 1 67 . 1 1 53 53 ILE H H 1 8.710 0.002 . 1 . . . . 47 ILE H . 25406 1 68 . 1 1 53 53 ILE N N 15 126.17 0.01 . 1 . . . . 47 ILE N . 25406 1 69 . 1 1 54 54 HIS H H 1 8.295 0.002 . 1 . . . . 48 HIS H . 25406 1 70 . 1 1 54 54 HIS N N 15 123.27 0.01 . 1 . . . . 48 HIS N . 25406 1 71 . 1 1 57 57 GLU H H 1 8.772 0.002 . 1 . . . . 51 GLU H . 25406 1 72 . 1 1 57 57 GLU N N 15 123.84 0.01 . 1 . . . . 51 GLU N . 25406 1 73 . 1 1 58 58 GLN H H 1 7.973 0.002 . 1 . . . . 52 GLN H . 25406 1 74 . 1 1 58 58 GLN N N 15 119.73 0.01 . 1 . . . . 52 GLN N . 25406 1 75 . 1 1 59 59 GLY H H 1 8.070 0.002 . 1 . . . . 53 GLY H . 25406 1 76 . 1 1 59 59 GLY N N 15 107.50 0.01 . 1 . . . . 53 GLY N . 25406 1 77 . 1 1 61 61 PHE H H 1 7.691 0.002 . 1 . . . . 55 PHE H . 25406 1 78 . 1 1 61 61 PHE N N 15 115.44 0.01 . 1 . . . . 55 PHE N . 25406 1 79 . 1 1 63 63 ILE H H 1 7.972 0.002 . 1 . . . . 57 ILE H . 25406 1 80 . 1 1 63 63 ILE N N 15 122.40 0.01 . 1 . . . . 57 ILE N . 25406 1 81 . 1 1 65 65 ASN H H 1 9.172 0.002 . 1 . . . . 59 ASN H . 25406 1 82 . 1 1 65 65 ASN N N 15 126.68 0.01 . 1 . . . . 59 ASN N . 25406 1 83 . 1 1 66 66 THR H H 1 9.213 0.002 . 1 . . . . 60 THR H . 25406 1 84 . 1 1 66 66 THR N N 15 117.10 0.01 . 1 . . . . 60 THR N . 25406 1 85 . 1 1 67 67 ASP H H 1 8.291 0.002 . 1 . . . . 61 ASP H . 25406 1 86 . 1 1 67 67 ASP N N 15 117.92 0.01 . 1 . . . . 61 ASP N . 25406 1 87 . 1 1 68 68 ASP H H 1 7.919 0.002 . 1 . . . . 62 ASP H . 25406 1 88 . 1 1 68 68 ASP N N 15 115.83 0.01 . 1 . . . . 62 ASP N . 25406 1 89 . 1 1 69 69 LEU H H 1 7.081 0.002 . 1 . . . . 63 LEU H . 25406 1 90 . 1 1 69 69 LEU N N 15 122.59 0.01 . 1 . . . . 63 LEU N . 25406 1 91 . 1 1 71 71 THR H H 1 8.631 0.002 . 1 . . . . 65 THR H . 25406 1 92 . 1 1 71 71 THR N N 15 125.24 0.01 . 1 . . . . 65 THR N . 25406 1 93 . 1 1 74 74 ILE H H 1 8.735 0.002 . 1 . . . . 68 ILE H . 25406 1 94 . 1 1 74 74 ILE N N 15 124.00 0.01 . 1 . . . . 68 ILE N . 25406 1 95 . 1 1 76 76 ASP H H 1 7.162 0.002 . 1 . . . . 70 ASP H . 25406 1 96 . 1 1 76 76 ASP N N 15 119.63 0.01 . 1 . . . . 70 ASP N . 25406 1 97 . 1 1 77 77 VAL H H 1 8.080 0.002 . 1 . . . . 71 VAL H . 25406 1 98 . 1 1 77 77 VAL N N 15 115.75 0.01 . 1 . . . . 71 VAL N . 25406 1 99 . 1 1 79 79 LYS H H 1 9.242 0.002 . 1 . . . . 73 LYS H . 25406 1 100 . 1 1 79 79 LYS N N 15 122.19 0.01 . 1 . . . . 73 LYS N . 25406 1 101 . 1 1 81 81 ASP H H 1 8.145 0.002 . 1 . . . . 75 ASP H . 25406 1 102 . 1 1 81 81 ASP N N 15 118.94 0.01 . 1 . . . . 75 ASP N . 25406 1 103 . 1 1 82 82 GLY H H 1 7.663 0.002 . 1 . . . . 76 GLY H . 25406 1 104 . 1 1 82 82 GLY N N 15 106.04 0.01 . 1 . . . . 76 GLY N . 25406 1 105 . 1 1 83 83 GLY H H 1 8.816 0.002 . 1 . . . . 77 GLY H . 25406 1 106 . 1 1 83 83 GLY N N 15 109.43 0.01 . 1 . . . . 77 GLY N . 25406 1 107 . 1 1 84 84 LEU H H 1 8.253 0.002 . 1 . . . . 78 LEU H . 25406 1 108 . 1 1 84 84 LEU N N 15 120.60 0.01 . 1 . . . . 78 LEU N . 25406 1 109 . 1 1 85 85 TYR H H 1 9.814 0.002 . 1 . . . . 79 TYR H . 25406 1 110 . 1 1 85 85 TYR N N 15 130.94 0.01 . 1 . . . . 79 TYR N . 25406 1 111 . 1 1 86 86 THR H H 1 9.272 0.002 . 1 . . . . 80 THR H . 25406 1 112 . 1 1 86 86 THR N N 15 118.17 0.01 . 1 . . . . 80 THR N . 25406 1 113 . 1 1 87 87 LEU H H 1 8.856 0.002 . 1 . . . . 81 LEU H . 25406 1 114 . 1 1 87 87 LEU N N 15 130.86 0.01 . 1 . . . . 81 LEU N . 25406 1 115 . 1 1 88 88 SER H H 1 8.792 0.002 . 1 . . . . 82 SER H . 25406 1 116 . 1 1 88 88 SER N N 15 119.91 0.01 . 1 . . . . 82 SER N . 25406 1 117 . 1 1 89 89 LEU H H 1 8.710 0.002 . 1 . . . . 83 LEU H . 25406 1 118 . 1 1 89 89 LEU N N 15 122.57 0.01 . 1 . . . . 83 LEU N . 25406 1 119 . 1 1 90 90 GLY H H 1 7.890 0.002 . 1 . . . . 84 GLY H . 25406 1 120 . 1 1 90 90 GLY N N 15 106.49 0.01 . 1 . . . . 84 GLY N . 25406 1 121 . 1 1 91 91 ASN H H 1 8.971 0.002 . 1 . . . . 85 ASN H . 25406 1 122 . 1 1 91 91 ASN N N 15 121.49 0.01 . 1 . . . . 85 ASN N . 25406 1 123 . 1 1 92 92 GLU H H 1 9.172 0.002 . 1 . . . . 86 GLU H . 25406 1 124 . 1 1 92 92 GLU N N 15 117.11 0.01 . 1 . . . . 86 GLU N . 25406 1 125 . 1 1 93 93 PHE H H 1 7.919 0.002 . 1 . . . . 87 PHE H . 25406 1 126 . 1 1 93 93 PHE N N 15 115.83 0.01 . 1 . . . . 87 PHE N . 25406 1 127 . 1 1 94 94 GLY H H 1 7.756 0.002 . 1 . . . . 88 GLY H . 25406 1 128 . 1 1 94 94 GLY N N 15 107.38 0.01 . 1 . . . . 88 GLY N . 25406 1 129 . 1 1 95 95 SER H H 1 8.452 0.002 . 1 . . . . 89 SER H . 25406 1 130 . 1 1 95 95 SER N N 15 112.46 0.01 . 1 . . . . 89 SER N . 25406 1 131 . 1 1 96 96 ASP H H 1 8.630 0.002 . 1 . . . . 90 ASP H . 25406 1 132 . 1 1 96 96 ASP N N 15 119.37 0.01 . 1 . . . . 90 ASP N . 25406 1 133 . 1 1 97 97 SER H H 1 8.211 0.002 . 1 . . . . 91 SER H . 25406 1 134 . 1 1 97 97 SER N N 15 115.75 0.01 . 1 . . . . 91 SER N . 25406 1 135 . 1 1 98 98 ALA H H 1 8.824 0.002 . 1 . . . . 92 ALA H . 25406 1 136 . 1 1 98 98 ALA N N 15 124.67 0.01 . 1 . . . . 92 ALA N . 25406 1 137 . 1 1 99 99 THR H H 1 8.335 0.002 . 1 . . . . 93 THR H . 25406 1 138 . 1 1 99 99 THR N N 15 111.98 0.01 . 1 . . . . 93 THR N . 25406 1 139 . 1 1 100 100 VAL H H 1 9.473 0.002 . 1 . . . . 94 VAL H . 25406 1 140 . 1 1 100 100 VAL N N 15 123.11 0.01 . 1 . . . . 94 VAL N . 25406 1 141 . 1 1 101 101 ASN H H 1 8.516 0.002 . 1 . . . . 95 ASN H . 25406 1 142 . 1 1 101 101 ASN N N 15 127.74 0.01 . 1 . . . . 95 ASN N . 25406 1 143 . 1 1 102 102 ILE H H 1 9.116 0.002 . 1 . . . . 96 ILE H . 25406 1 144 . 1 1 102 102 ILE N N 15 127.02 0.01 . 1 . . . . 96 ILE N . 25406 1 145 . 1 1 103 103 HIS H H 1 9.285 0.002 . 1 . . . . 97 HIS H . 25406 1 146 . 1 1 103 103 HIS N N 15 129.89 0.01 . 1 . . . . 97 HIS N . 25406 1 147 . 1 1 104 104 ILE H H 1 8.615 0.002 . 1 . . . . 98 ILE H . 25406 1 148 . 1 1 104 104 ILE N N 15 124.59 0.01 . 1 . . . . 98 ILE N . 25406 1 149 . 1 1 105 105 ARG H H 1 8.888 0.002 . 1 . . . . 99 ARG H . 25406 1 150 . 1 1 105 105 ARG N N 15 129.44 0.01 . 1 . . . . 99 ARG N . 25406 1 151 . 1 1 107 107 ILE H H 1 8.167 0.002 . 1 . . . . 101 ILE H . 25406 1 152 . 1 1 107 107 ILE N N 15 127.21 0.01 . 1 . . . . 101 ILE N . 25406 1 stop_ save_