data_25399 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25399 _Entry.Title ; 1H, 15N, 13C resonance assignment of the aortic medial amyloid protein medin. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-17 _Entry.Accession_date 2014-12-17 _Entry.Last_release_date 2015-09-22 _Entry.Original_release_date 2015-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Hannah Davies . A. . . 25399 2 Marie Phelan . M. . . 25399 3 Jill Madine . . . . 25399 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NMR centre for Structural Biology' . 25399 2 . 'Amyloid Research Group' . 25399 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25399 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 25399 '15N chemical shifts' 48 25399 '1H chemical shifts' 66 25399 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 2 . . 2016-09-09 2014-12-17 update BMRB 'update entry citation' 25399 1 . . 2015-09-22 2014-12-17 original author 'original release' 25399 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26576 '1H, 15N, resonance assignment of the aortic medial amyloid protein medin in non-denaturing conditions' 25399 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25399 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26377205 _Citation.Full_citation . _Citation.Title ; 1H, 15N and 13C assignment of the amyloidogenic protein medin using fast-pulsing NMR techniques ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 75 _Citation.Page_last 77 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hannah Davies . A. . . 25399 1 2 Marie Phelan . M. . . 25399 1 3 Jilllian Madine . . . . 25399 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 25399 1 amyloid 25399 1 'aortic medial amyloid' 25399 1 medin 25399 1 nitration 25399 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25399 _Assembly.ID 1 _Assembly.Name Medin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 Medin 1 $Medin A . yes denatured no no . . . 25399 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Medin _Entity.Sf_category entity _Entity.Sf_framecode Medin _Entity.Entry_ID 25399 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Medin _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 ; RLDKQGNFNAWVAGSYGNDQ WLQVDLGSSKEVTGIITQGA RNFGSVQFVA ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP Q08431 . Medin . . . . . . . . . . . . . . 25399 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 . ARG . 25399 1 2 . LEU . 25399 1 3 . ASP . 25399 1 4 . LYS . 25399 1 5 . GLN . 25399 1 6 . GLY . 25399 1 7 . ASN . 25399 1 8 . PHE . 25399 1 9 . ASN . 25399 1 10 . ALA . 25399 1 11 . TRP . 25399 1 12 . VAL . 25399 1 13 . ALA . 25399 1 14 . GLY . 25399 1 15 . SER . 25399 1 16 . TYR . 25399 1 17 . GLY . 25399 1 18 . ASN . 25399 1 19 . ASP . 25399 1 20 . GLN . 25399 1 21 . TRP . 25399 1 22 . LEU . 25399 1 23 . GLN . 25399 1 24 . VAL . 25399 1 25 . ASP . 25399 1 26 . LEU . 25399 1 27 . GLY . 25399 1 28 . SER . 25399 1 29 . SER . 25399 1 30 . LYS . 25399 1 31 . GLU . 25399 1 32 . VAL . 25399 1 33 . THR . 25399 1 34 . GLY . 25399 1 35 . ILE . 25399 1 36 . ILE . 25399 1 37 . THR . 25399 1 38 . GLN . 25399 1 39 . GLY . 25399 1 40 . ALA . 25399 1 41 . ARG . 25399 1 42 . ASN . 25399 1 43 . PHE . 25399 1 44 . GLY . 25399 1 45 . SER . 25399 1 46 . VAL . 25399 1 47 . GLN . 25399 1 48 . PHE . 25399 1 49 . VAL . 25399 1 50 . ALA . 25399 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 . ARG 1 1 25399 1 . LEU 2 2 25399 1 . ASP 3 3 25399 1 . LYS 4 4 25399 1 . GLN 5 5 25399 1 . GLY 6 6 25399 1 . ASN 7 7 25399 1 . PHE 8 8 25399 1 . ASN 9 9 25399 1 . ALA 10 10 25399 1 . TRP 11 11 25399 1 . VAL 12 12 25399 1 . ALA 13 13 25399 1 . GLY 14 14 25399 1 . SER 15 15 25399 1 . TYR 16 16 25399 1 . GLY 17 17 25399 1 . ASN 18 18 25399 1 . ASP 19 19 25399 1 . GLN 20 20 25399 1 . TRP 21 21 25399 1 . LEU 22 22 25399 1 . GLN 23 23 25399 1 . VAL 24 24 25399 1 . ASP 25 25 25399 1 . LEU 26 26 25399 1 . GLY 27 27 25399 1 . SER 28 28 25399 1 . SER 29 29 25399 1 . LYS 30 30 25399 1 . GLU 31 31 25399 1 . VAL 32 32 25399 1 . THR 33 33 25399 1 . GLY 34 34 25399 1 . ILE 35 35 25399 1 . ILE 36 36 25399 1 . THR 37 37 25399 1 . GLN 38 38 25399 1 . GLY 39 39 25399 1 . ALA 40 40 25399 1 . ARG 41 41 25399 1 . ASN 42 42 25399 1 . PHE 43 43 25399 1 . GLY 44 44 25399 1 . SER 45 45 25399 1 . VAL 46 46 25399 1 . GLN 47 47 25399 1 . PHE 48 48 25399 1 . VAL 49 49 25399 1 . ALA 50 50 25399 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 25399 _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 $Medin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25399 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 25399 _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 $Medin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli LEMO21 . . . . . pOPINS . . . 25399 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25399 _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 Medin '[U-98% 13C; U-98% 15N]' . . 1 $Medin . . 0.4 . . mM . . . . 25399 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25399 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 25399 1 4 urea 'natural abundance' . . . . . . 8 . . M . . . . 25399 1 5 TSP [U-2H] . . . . . . 2 . . uM . . . . 25399 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 25399 _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' 20 . mM 25399 1 pH 6.5 . pH 25399 1 pressure 1 . atm 25399 1 temperature 298 . K 25399 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25399 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1pl6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25399 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25399 1 processing 25399 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25399 _Software.ID 2 _Software.Name Analysis _Software.Version 2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25399 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25399 2 'data analysis' 25399 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz _NMR_spectrometer.Entry_ID 25399 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25399 _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 800MHz Bruker Avance . 800 'TCI cryoprobe' . . 25399 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 25399 _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 $800MHz . . . . . . . . . . . . . . . . 25399 1 2 '2D 1H-13C HSQC aromatic TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 3 '3D HNCO BEST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 4 '3D HNCACB BEST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 5 '3D HCACO BEST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 6 '3D HN(CO)CACB BEST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 7 '3D HCCH-TOCSY NUS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 1 8 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $800MHz . . . . . . . . . . . . . . . . 25399 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 25399 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 25399 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 25399 1 N 15 TSP 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . 25399 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 25399 _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' . . . 25399 1 2 '2D 1H-13C HSQC aromatic TROSY' . . . 25399 1 3 '3D HNCO BEST' . . . 25399 1 4 '3D HNCACB BEST' . . . 25399 1 5 '3D HCACO BEST' . . . 25399 1 6 '3D HN(CO)CACB BEST' . . . 25399 1 7 '3D HCCH-TOCSY NUS' . . . 25399 1 8 '2D (HB)CB(CGCD)HD' . . . 25399 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 2 2 LEU H H 1 8.391 0.001 . 1 . . . . 2 LEU H . 25399 1 2 . 1 1 2 2 LEU C C 13 177.384 0.010 . 1 . . . . 2 LEU C . 25399 1 3 . 1 1 2 2 LEU CA C 13 55.084 0.018 . 1 . . . . 2 LEU CA . 25399 1 4 . 1 1 2 2 LEU CB C 13 42.661 0.011 . 1 . . . . 2 LEU CB . 25399 1 5 . 1 1 2 2 LEU N N 15 123.098 0.050 . 1 . . . . 2 LEU N . 25399 1 6 . 1 1 3 3 ASP H H 1 8.438 0.001 . 1 . . . . 3 ASP H . 25399 1 7 . 1 1 3 3 ASP CA C 13 54.431 0.002 . 1 . . . . 3 ASP CA . 25399 1 8 . 1 1 3 3 ASP CB C 13 41.489 0.006 . 1 . . . . 3 ASP CB . 25399 1 9 . 1 1 3 3 ASP N N 15 122.305 0.057 . 1 . . . . 3 ASP N . 25399 1 10 . 1 1 4 4 LYS H H 1 8.290 0.003 . 1 . . . . 4 LYS H . 25399 1 11 . 1 1 4 4 LYS C C 13 176.833 0.006 . 1 . . . . 4 LYS C . 25399 1 12 . 1 1 4 4 LYS CA C 13 56.903 0.008 . 1 . . . . 4 LYS CA . 25399 1 13 . 1 1 4 4 LYS N N 15 121.751 0.021 . 1 . . . . 4 LYS N . 25399 1 14 . 1 1 5 5 GLN H H 1 8.419 0.002 . 1 . . . . 5 GLN H . 25399 1 15 . 1 1 5 5 GLN C C 13 176.606 0.000 . 1 . . . . 5 GLN C . 25399 1 16 . 1 1 5 5 GLN CA C 13 56.266 0.011 . 1 . . . . 5 GLN CA . 25399 1 17 . 1 1 5 5 GLN CB C 13 29.803 0.000 . 1 . . . . 5 GLN CB . 25399 1 18 . 1 1 5 5 GLN N N 15 121.331 0.057 . 1 . . . . 5 GLN N . 25399 1 19 . 1 1 6 6 GLY H H 1 8.360 0.001 . 1 . . . . 6 GLY H . 25399 1 20 . 1 1 6 6 GLY C C 13 173.738 0.012 . 1 . . . . 6 GLY C . 25399 1 21 . 1 1 6 6 GLY CA C 13 45.515 0.019 . 1 . . . . 6 GLY CA . 25399 1 22 . 1 1 6 6 GLY N N 15 110.232 0.039 . 1 . . . . 6 GLY N . 25399 1 23 . 1 1 7 7 ASN H H 1 8.340 0.002 . 1 . . . . 7 ASN H . 25399 1 24 . 1 1 7 7 ASN C C 13 175.190 0.000 . 1 . . . . 7 ASN C . 25399 1 25 . 1 1 7 7 ASN CA C 13 53.266 0.036 . 1 . . . . 7 ASN CA . 25399 1 26 . 1 1 7 7 ASN CB C 13 39.179 0.009 . 1 . . . . 7 ASN CB . 25399 1 27 . 1 1 7 7 ASN N N 15 119.558 0.054 . 1 . . . . 7 ASN N . 25399 1 28 . 1 1 8 8 PHE H H 1 8.310 0.002 . 1 . . . . 8 PHE H . 25399 1 29 . 1 1 8 8 PHE HD1 H 1 7.205 0.003 . 3 . . . . 8 PHE HD1 . 25399 1 30 . 1 1 8 8 PHE HD2 H 1 7.205 0.003 . 3 . . . . 8 PHE HD2 . 25399 1 31 . 1 1 8 8 PHE HE1 H 1 7.325 0.000 . 3 . . . . 8 PHE HE1 . 25399 1 32 . 1 1 8 8 PHE HE2 H 1 7.325 0.000 . 3 . . . . 8 PHE HE2 . 25399 1 33 . 1 1 8 8 PHE C C 13 175.570 0.000 . 1 . . . . 8 PHE C . 25399 1 34 . 1 1 8 8 PHE CA C 13 58.237 0.006 . 1 . . . . 8 PHE CA . 25399 1 35 . 1 1 8 8 PHE CB C 13 39.779 0.016 . 1 . . . . 8 PHE CB . 25399 1 36 . 1 1 8 8 PHE CD1 C 13 131.916 0.000 . 3 . . . . 8 PHE CD1 . 25399 1 37 . 1 1 8 8 PHE CD2 C 13 131.916 0.000 . 3 . . . . 8 PHE CD2 . 25399 1 38 . 1 1 8 8 PHE CE1 C 13 131.353 0.000 . 3 . . . . 8 PHE CE1 . 25399 1 39 . 1 1 8 8 PHE CE2 C 13 131.353 0.000 . 3 . . . . 8 PHE CE2 . 25399 1 40 . 1 1 8 8 PHE N N 15 121.856 0.017 . 1 . . . . 8 PHE N . 25399 1 41 . 1 1 9 9 ASN H H 1 8.363 0.004 . 1 . . . . 9 ASN H . 25399 1 42 . 1 1 9 9 ASN C C 13 174.839 0.015 . 1 . . . . 9 ASN C . 25399 1 43 . 1 1 9 9 ASN N N 15 121.799 0.057 . 1 . . . . 9 ASN N . 25399 1 44 . 1 1 10 10 ALA H H 1 8.111 0.006 . 1 . . . . 10 ALA H . 25399 1 45 . 1 1 10 10 ALA C C 13 177.375 0.009 . 1 . . . . 10 ALA C . 25399 1 46 . 1 1 10 10 ALA CB C 13 19.336 0.000 . 1 . . . . 10 ALA CB . 25399 1 47 . 1 1 10 10 ALA N N 15 125.108 0.034 . 1 . . . . 10 ALA N . 25399 1 48 . 1 1 11 11 TRP H H 1 8.104 0.002 . 1 . . . . 11 TRP H . 25399 1 49 . 1 1 11 11 TRP HD1 H 1 7.211 0.001 . 1 . . . . 11 TRP HD1 . 25399 1 50 . 1 1 11 11 TRP C C 13 176.323 0.009 . 1 . . . . 11 TRP C . 25399 1 51 . 1 1 11 11 TRP CA C 13 57.789 0.003 . 1 . . . . 11 TRP CA . 25399 1 52 . 1 1 11 11 TRP CB C 13 29.708 0.039 . 1 . . . . 11 TRP CB . 25399 1 53 . 1 1 11 11 TRP CD1 C 13 127.195 0.000 . 1 . . . . 11 TRP CD1 . 25399 1 54 . 1 1 11 11 TRP N N 15 120.989 0.050 . 1 . . . . 11 TRP N . 25399 1 55 . 1 1 12 12 VAL H H 1 7.836 0.001 . 1 . . . . 12 VAL H . 25399 1 56 . 1 1 12 12 VAL C C 13 175.628 0.003 . 1 . . . . 12 VAL C . 25399 1 57 . 1 1 12 12 VAL CA C 13 62.147 0.000 . 1 . . . . 12 VAL CA . 25399 1 58 . 1 1 12 12 VAL CB C 13 33.385 0.004 . 1 . . . . 12 VAL CB . 25399 1 59 . 1 1 12 12 VAL N N 15 123.068 0.050 . 1 . . . . 12 VAL N . 25399 1 60 . 1 1 13 13 ALA H H 1 8.171 0.001 . 1 . . . . 13 ALA H . 25399 1 61 . 1 1 13 13 ALA C C 13 178.242 0.011 . 1 . . . . 13 ALA C . 25399 1 62 . 1 1 13 13 ALA CA C 13 52.985 0.012 . 1 . . . . 13 ALA CA . 25399 1 63 . 1 1 13 13 ALA CB C 13 19.350 0.005 . 1 . . . . 13 ALA CB . 25399 1 64 . 1 1 13 13 ALA N N 15 128.223 0.051 . 1 . . . . 13 ALA N . 25399 1 65 . 1 1 14 14 GLY H H 1 8.239 0.000 . 1 . . . . 14 GLY H . 25399 1 66 . 1 1 14 14 GLY C C 13 174.176 0.008 . 1 . . . . 14 GLY C . 25399 1 67 . 1 1 14 14 GLY CA C 13 45.436 0.010 . 1 . . . . 14 GLY CA . 25399 1 68 . 1 1 14 14 GLY N N 15 108.803 0.043 . 1 . . . . 14 GLY N . 25399 1 69 . 1 1 15 15 SER H H 1 8.080 0.001 . 1 . . . . 15 SER H . 25399 1 70 . 1 1 15 15 SER C C 13 174.432 0.003 . 1 . . . . 15 SER C . 25399 1 71 . 1 1 15 15 SER CA C 13 58.450 0.009 . 1 . . . . 15 SER CA . 25399 1 72 . 1 1 15 15 SER CB C 13 64.202 0.001 . 1 . . . . 15 SER CB . 25399 1 73 . 1 1 15 15 SER N N 15 116.088 0.053 . 1 . . . . 15 SER N . 25399 1 74 . 1 1 16 16 TYR H H 1 8.294 0.002 . 1 . . . . 16 TYR H . 25399 1 75 . 1 1 16 16 TYR HD1 H 1 7.087 0.002 . 3 . . . . 16 TYR HD1 . 25399 1 76 . 1 1 16 16 TYR HD2 H 1 7.087 0.002 . 3 . . . . 16 TYR HD2 . 25399 1 77 . 1 1 16 16 TYR HE1 H 1 6.810 0.000 . 3 . . . . 16 TYR HE1 . 25399 1 78 . 1 1 16 16 TYR HE2 H 1 6.810 0.000 . 3 . . . . 16 TYR HE2 . 25399 1 79 . 1 1 16 16 TYR C C 13 176.415 0.007 . 1 . . . . 16 TYR C . 25399 1 80 . 1 1 16 16 TYR CB C 13 39.154 0.030 . 1 . . . . 16 TYR CB . 25399 1 81 . 1 1 16 16 TYR CD1 C 13 133.250 0.000 . 3 . . . . 16 TYR CD1 . 25399 1 82 . 1 1 16 16 TYR CD2 C 13 133.250 0.000 . 3 . . . . 16 TYR CD2 . 25399 1 83 . 1 1 16 16 TYR CE1 C 13 118.200 0.000 . 3 . . . . 16 TYR CE1 . 25399 1 84 . 1 1 16 16 TYR CE2 C 13 118.200 0.000 . 3 . . . . 16 TYR CE2 . 25399 1 85 . 1 1 16 16 TYR N N 15 122.785 0.049 . 1 . . . . 16 TYR N . 25399 1 86 . 1 1 17 17 GLY H H 1 8.296 0.001 . 1 . . . . 17 GLY H . 25399 1 87 . 1 1 17 17 GLY C C 13 174.014 0.011 . 1 . . . . 17 GLY C . 25399 1 88 . 1 1 17 17 GLY CA C 13 45.530 0.012 . 1 . . . . 17 GLY CA . 25399 1 89 . 1 1 17 17 GLY N N 15 110.907 0.043 . 1 . . . . 17 GLY N . 25399 1 90 . 1 1 18 18 ASN H H 1 8.284 0.001 . 1 . . . . 18 ASN H . 25399 1 91 . 1 1 18 18 ASN C C 13 175.309 0.008 . 1 . . . . 18 ASN C . 25399 1 92 . 1 1 18 18 ASN CA C 13 53.548 0.002 . 1 . . . . 18 ASN CA . 25399 1 93 . 1 1 18 18 ASN CB C 13 39.277 0.001 . 1 . . . . 18 ASN CB . 25399 1 94 . 1 1 18 18 ASN N N 15 119.489 0.053 . 1 . . . . 18 ASN N . 25399 1 95 . 1 1 19 19 ASP H H 1 8.436 0.001 . 1 . . . . 19 ASP H . 25399 1 96 . 1 1 19 19 ASP CA C 13 54.891 0.000 . 1 . . . . 19 ASP CA . 25399 1 97 . 1 1 19 19 ASP CB C 13 41.234 0.010 . 1 . . . . 19 ASP CB . 25399 1 98 . 1 1 19 19 ASP N N 15 121.256 0.051 . 1 . . . . 19 ASP N . 25399 1 99 . 1 1 20 20 GLN H H 1 8.253 0.001 . 1 . . . . 20 GLN H . 25399 1 100 . 1 1 20 20 GLN C C 13 175.990 0.001 . 1 . . . . 20 GLN C . 25399 1 101 . 1 1 20 20 GLN CA C 13 56.656 0.001 . 1 . . . . 20 GLN CA . 25399 1 102 . 1 1 20 20 GLN CB C 13 29.475 0.000 . 1 . . . . 20 GLN CB . 25399 1 103 . 1 1 20 20 GLN N N 15 120.677 0.056 . 1 . . . . 20 GLN N . 25399 1 104 . 1 1 21 21 TRP H H 1 8.116 0.003 . 1 . . . . 21 TRP H . 25399 1 105 . 1 1 21 21 TRP HD1 H 1 7.225 0.001 . 1 . . . . 21 TRP HD1 . 25399 1 106 . 1 1 21 21 TRP C C 13 176.116 0.010 . 1 . . . . 21 TRP C . 25399 1 107 . 1 1 21 21 TRP CA C 13 57.331 0.000 . 1 . . . . 21 TRP CA . 25399 1 108 . 1 1 21 21 TRP CB C 13 29.616 0.033 . 1 . . . . 21 TRP CB . 25399 1 109 . 1 1 21 21 TRP CD1 C 13 127.133 0.000 . 1 . . . . 21 TRP CD1 . 25399 1 110 . 1 1 21 21 TRP N N 15 122.095 0.055 . 1 . . . . 21 TRP N . 25399 1 111 . 1 1 22 22 LEU H H 1 7.970 0.001 . 1 . . . . 22 LEU H . 25399 1 112 . 1 1 22 22 LEU C C 13 176.975 0.008 . 1 . . . . 22 LEU C . 25399 1 113 . 1 1 22 22 LEU CA C 13 55.268 0.013 . 1 . . . . 22 LEU CA . 25399 1 114 . 1 1 22 22 LEU CB C 13 42.838 0.012 . 1 . . . . 22 LEU CB . 25399 1 115 . 1 1 22 22 LEU N N 15 124.218 0.050 . 1 . . . . 22 LEU N . 25399 1 116 . 1 1 23 23 GLN H H 1 8.304 0.001 . 1 . . . . 23 GLN H . 25399 1 117 . 1 1 23 23 GLN C C 13 176.012 0.015 . 1 . . . . 23 GLN C . 25399 1 118 . 1 1 23 23 GLN CA C 13 55.998 0.002 . 1 . . . . 23 GLN CA . 25399 1 119 . 1 1 23 23 GLN CB C 13 29.527 0.012 . 1 . . . . 23 GLN CB . 25399 1 120 . 1 1 23 23 GLN N N 15 122.590 0.050 . 1 . . . . 23 GLN N . 25399 1 121 . 1 1 24 24 VAL H H 1 8.133 0.003 . 1 . . . . 24 VAL H . 25399 1 122 . 1 1 24 24 VAL C C 13 175.614 0.005 . 1 . . . . 24 VAL C . 25399 1 123 . 1 1 24 24 VAL CA C 13 62.337 0.011 . 1 . . . . 24 VAL CA . 25399 1 124 . 1 1 24 24 VAL CB C 13 33.377 0.015 . 1 . . . . 24 VAL CB . 25399 1 125 . 1 1 24 24 VAL N N 15 122.042 0.048 . 1 . . . . 24 VAL N . 25399 1 126 . 1 1 25 25 ASP H H 1 8.469 0.001 . 1 . . . . 25 ASP H . 25399 1 127 . 1 1 25 25 ASP C C 13 176.612 0.005 . 1 . . . . 25 ASP C . 25399 1 128 . 1 1 25 25 ASP CA C 13 54.160 0.018 . 1 . . . . 25 ASP CA . 25399 1 129 . 1 1 25 25 ASP CB C 13 41.535 0.004 . 1 . . . . 25 ASP CB . 25399 1 130 . 1 1 25 25 ASP N N 15 124.723 0.050 . 1 . . . . 25 ASP N . 25399 1 131 . 1 1 26 26 LEU H H 1 8.408 0.001 . 1 . . . . 26 LEU H . 25399 1 132 . 1 1 26 26 LEU C C 13 178.343 0.012 . 1 . . . . 26 LEU C . 25399 1 133 . 1 1 26 26 LEU CA C 13 55.705 0.006 . 1 . . . . 26 LEU CA . 25399 1 134 . 1 1 26 26 LEU CB C 13 42.347 0.007 . 1 . . . . 26 LEU CB . 25399 1 135 . 1 1 26 26 LEU N N 15 125.116 0.050 . 1 . . . . 26 LEU N . 25399 1 136 . 1 1 27 27 GLY H H 1 8.529 0.001 . 1 . . . . 27 GLY H . 25399 1 137 . 1 1 27 27 GLY C C 13 174.536 0.006 . 1 . . . . 27 GLY C . 25399 1 138 . 1 1 27 27 GLY CA C 13 45.713 0.017 . 1 . . . . 27 GLY CA . 25399 1 139 . 1 1 27 27 GLY N N 15 109.715 0.043 . 1 . . . . 27 GLY N . 25399 1 140 . 1 1 28 28 SER H H 1 8.163 0.001 . 1 . . . . 28 SER H . 25399 1 141 . 1 1 28 28 SER C C 13 174.994 0.013 . 1 . . . . 28 SER C . 25399 1 142 . 1 1 28 28 SER CA C 13 58.564 0.001 . 1 . . . . 28 SER CA . 25399 1 143 . 1 1 28 28 SER CB C 13 64.274 0.002 . 1 . . . . 28 SER CB . 25399 1 144 . 1 1 28 28 SER N N 15 116.095 0.011 . 1 . . . . 28 SER N . 25399 1 145 . 1 1 29 29 SER H H 1 8.435 0.001 . 1 . . . . 29 SER H . 25399 1 146 . 1 1 29 29 SER CA C 13 58.791 0.019 . 1 . . . . 29 SER CA . 25399 1 147 . 1 1 29 29 SER CB C 13 64.075 0.013 . 1 . . . . 29 SER CB . 25399 1 148 . 1 1 29 29 SER N N 15 118.677 0.055 . 1 . . . . 29 SER N . 25399 1 149 . 1 1 30 30 LYS H H 1 8.398 0.001 . 1 . . . . 30 LYS H . 25399 1 150 . 1 1 30 30 LYS C C 13 176.663 0.004 . 1 . . . . 30 LYS C . 25399 1 151 . 1 1 30 30 LYS CA C 13 56.762 0.007 . 1 . . . . 30 LYS CA . 25399 1 152 . 1 1 30 30 LYS CB C 13 33.301 0.003 . 1 . . . . 30 LYS CB . 25399 1 153 . 1 1 30 30 LYS N N 15 124.038 0.049 . 1 . . . . 30 LYS N . 25399 1 154 . 1 1 31 31 GLU H H 1 8.420 0.001 . 1 . . . . 31 GLU H . 25399 1 155 . 1 1 31 31 GLU CB C 13 30.544 0.005 . 1 . . . . 31 GLU CB . 25399 1 156 . 1 1 31 31 GLU N N 15 122.576 0.047 . 1 . . . . 31 GLU N . 25399 1 157 . 1 1 32 32 VAL H H 1 8.300 0.001 . 1 . . . . 32 VAL H . 25399 1 158 . 1 1 32 32 VAL C C 13 176.544 0.008 . 1 . . . . 32 VAL C . 25399 1 159 . 1 1 32 32 VAL CA C 13 62.596 0.009 . 1 . . . . 32 VAL CA . 25399 1 160 . 1 1 32 32 VAL CB C 13 32.927 0.027 . 1 . . . . 32 VAL CB . 25399 1 161 . 1 1 32 32 VAL N N 15 122.257 0.054 . 1 . . . . 32 VAL N . 25399 1 162 . 1 1 33 33 THR H H 1 8.241 0.001 . 1 . . . . 33 THR H . 25399 1 163 . 1 1 33 33 THR C C 13 175.207 0.008 . 1 . . . . 33 THR C . 25399 1 164 . 1 1 33 33 THR CA C 13 62.139 0.004 . 1 . . . . 33 THR CA . 25399 1 165 . 1 1 33 33 THR CB C 13 70.272 0.012 . 1 . . . . 33 THR CB . 25399 1 166 . 1 1 33 33 THR N N 15 118.131 0.055 . 1 . . . . 33 THR N . 25399 1 167 . 1 1 34 34 GLY H H 1 8.385 0.001 . 1 . . . . 34 GLY H . 25399 1 168 . 1 1 34 34 GLY C C 13 173.903 0.011 . 1 . . . . 34 GLY C . 25399 1 169 . 1 1 34 34 GLY CA C 13 45.455 0.011 . 1 . . . . 34 GLY CA . 25399 1 170 . 1 1 34 34 GLY N N 15 111.610 0.046 . 1 . . . . 34 GLY N . 25399 1 171 . 1 1 35 35 ILE H H 1 8.023 0.001 . 1 . . . . 35 ILE H . 25399 1 172 . 1 1 35 35 ILE C C 13 176.456 0.007 . 1 . . . . 35 ILE C . 25399 1 173 . 1 1 35 35 ILE CA C 13 61.335 0.007 . 1 . . . . 35 ILE CA . 25399 1 174 . 1 1 35 35 ILE CB C 13 39.077 0.003 . 1 . . . . 35 ILE CB . 25399 1 175 . 1 1 35 35 ILE N N 15 120.961 0.050 . 1 . . . . 35 ILE N . 25399 1 176 . 1 1 36 36 ILE H H 1 8.401 0.001 . 1 . . . . 36 ILE H . 25399 1 177 . 1 1 36 36 ILE C C 13 176.653 0.003 . 1 . . . . 36 ILE C . 25399 1 178 . 1 1 36 36 ILE CA C 13 61.207 0.003 . 1 . . . . 36 ILE CA . 25399 1 179 . 1 1 36 36 ILE CB C 13 38.833 0.000 . 1 . . . . 36 ILE CB . 25399 1 180 . 1 1 36 36 ILE N N 15 126.503 0.006 . 1 . . . . 36 ILE N . 25399 1 181 . 1 1 37 37 THR H H 1 8.314 0.001 . 1 . . . . 37 THR H . 25399 1 182 . 1 1 37 37 THR C C 13 174.678 0.007 . 1 . . . . 37 THR C . 25399 1 183 . 1 1 37 37 THR CA C 13 61.951 0.007 . 1 . . . . 37 THR CA . 25399 1 184 . 1 1 37 37 THR CB C 13 70.097 0.013 . 1 . . . . 37 THR CB . 25399 1 185 . 1 1 37 37 THR N N 15 119.792 0.058 . 1 . . . . 37 THR N . 25399 1 186 . 1 1 38 38 GLN H H 1 8.458 0.001 . 1 . . . . 38 GLN H . 25399 1 187 . 1 1 38 38 GLN C C 13 176.496 0.006 . 1 . . . . 38 GLN C . 25399 1 188 . 1 1 38 38 GLN CA C 13 56.311 0.004 . 1 . . . . 38 GLN CA . 25399 1 189 . 1 1 38 38 GLN CB C 13 29.833 0.004 . 1 . . . . 38 GLN CB . 25399 1 190 . 1 1 38 38 GLN N N 15 123.657 0.054 . 1 . . . . 38 GLN N . 25399 1 191 . 1 1 39 39 GLY H H 1 8.454 0.001 . 1 . . . . 39 GLY H . 25399 1 192 . 1 1 39 39 GLY C C 13 173.842 0.011 . 1 . . . . 39 GLY C . 25399 1 193 . 1 1 39 39 GLY CA C 13 45.350 0.000 . 1 . . . . 39 GLY CA . 25399 1 194 . 1 1 39 39 GLY N N 15 111.039 0.042 . 1 . . . . 39 GLY N . 25399 1 195 . 1 1 40 40 ALA H H 1 8.195 0.001 . 1 . . . . 40 ALA H . 25399 1 196 . 1 1 40 40 ALA C C 13 177.967 0.007 . 1 . . . . 40 ALA C . 25399 1 197 . 1 1 40 40 ALA CB C 13 19.603 0.008 . 1 . . . . 40 ALA CB . 25399 1 198 . 1 1 40 40 ALA N N 15 124.470 0.041 . 1 . . . . 40 ALA N . 25399 1 199 . 1 1 41 41 ARG H H 1 8.387 0.001 . 1 . . . . 41 ARG H . 25399 1 200 . 1 1 41 41 ARG C C 13 175.971 0.009 . 1 . . . . 41 ARG C . 25399 1 201 . 1 1 41 41 ARG CA C 13 56.244 0.007 . 1 . . . . 41 ARG CA . 25399 1 202 . 1 1 41 41 ARG CB C 13 31.140 0.000 . 1 . . . . 41 ARG CB . 25399 1 203 . 1 1 41 41 ARG N N 15 121.048 0.051 . 1 . . . . 41 ARG N . 25399 1 204 . 1 1 42 42 ASN H H 1 8.429 0.001 . 1 . . . . 42 ASN H . 25399 1 205 . 1 1 42 42 ASN C C 13 175.147 0.012 . 1 . . . . 42 ASN C . 25399 1 206 . 1 1 42 42 ASN CA C 13 53.191 0.000 . 1 . . . . 42 ASN CA . 25399 1 207 . 1 1 42 42 ASN CB C 13 39.220 0.000 . 1 . . . . 42 ASN CB . 25399 1 208 . 1 1 42 42 ASN N N 15 120.628 0.056 . 1 . . . . 42 ASN N . 25399 1 209 . 1 1 43 43 PHE H H 1 8.355 0.002 . 1 . . . . 43 PHE H . 25399 1 210 . 1 1 43 43 PHE HD1 H 1 7.259 0.002 . 3 . . . . 43 PHE HD1 . 25399 1 211 . 1 1 43 43 PHE HD2 H 1 7.259 0.002 . 3 . . . . 43 PHE HD2 . 25399 1 212 . 1 1 43 43 PHE HE1 H 1 7.357 0.000 . 3 . . . . 43 PHE HE1 . 25399 1 213 . 1 1 43 43 PHE HE2 H 1 7.357 0.000 . 3 . . . . 43 PHE HE2 . 25399 1 214 . 1 1 43 43 PHE C C 13 176.336 0.000 . 1 . . . . 43 PHE C . 25399 1 215 . 1 1 43 43 PHE CA C 13 58.288 0.002 . 1 . . . . 43 PHE CA . 25399 1 216 . 1 1 43 43 PHE CB C 13 39.833 0.014 . 1 . . . . 43 PHE CB . 25399 1 217 . 1 1 43 43 PHE CD1 C 13 131.942 0.000 . 3 . . . . 43 PHE CD1 . 25399 1 218 . 1 1 43 43 PHE CD2 C 13 131.942 0.000 . 3 . . . . 43 PHE CD2 . 25399 1 219 . 1 1 43 43 PHE CE1 C 13 131.367 0.000 . 3 . . . . 43 PHE CE1 . 25399 1 220 . 1 1 43 43 PHE CE2 C 13 131.367 0.000 . 3 . . . . 43 PHE CE2 . 25399 1 221 . 1 1 43 43 PHE N N 15 122.070 0.057 . 1 . . . . 43 PHE N . 25399 1 222 . 1 1 44 44 GLY H H 1 8.393 0.000 . 1 . . . . 44 GLY H . 25399 1 223 . 1 1 44 44 GLY C C 13 174.155 0.010 . 1 . . . . 44 GLY C . 25399 1 224 . 1 1 44 44 GLY CA C 13 45.475 0.010 . 1 . . . . 44 GLY CA . 25399 1 225 . 1 1 44 44 GLY N N 15 110.827 0.000 . 1 . . . . 44 GLY N . 25399 1 226 . 1 1 45 45 SER H H 1 8.215 0.001 . 1 . . . . 45 SER H . 25399 1 227 . 1 1 45 45 SER C C 13 174.809 0.008 . 1 . . . . 45 SER C . 25399 1 228 . 1 1 45 45 SER CA C 13 58.502 0.002 . 1 . . . . 45 SER CA . 25399 1 229 . 1 1 45 45 SER CB C 13 64.257 0.000 . 1 . . . . 45 SER CB . 25399 1 230 . 1 1 45 45 SER N N 15 116.534 0.054 . 1 . . . . 45 SER N . 25399 1 231 . 1 1 46 46 VAL H H 1 8.214 0.001 . 1 . . . . 46 VAL H . 25399 1 232 . 1 1 46 46 VAL C C 13 176.026 0.008 . 1 . . . . 46 VAL C . 25399 1 233 . 1 1 46 46 VAL CA C 13 62.484 0.005 . 1 . . . . 46 VAL CA . 25399 1 234 . 1 1 46 46 VAL CB C 13 33.012 0.018 . 1 . . . . 46 VAL CB . 25399 1 235 . 1 1 46 46 VAL N N 15 122.395 0.054 . 1 . . . . 46 VAL N . 25399 1 236 . 1 1 47 47 GLN H H 1 8.405 0.001 . 1 . . . . 47 GLN H . 25399 1 237 . 1 1 47 47 GLN C C 13 175.528 0.006 . 1 . . . . 47 GLN C . 25399 1 238 . 1 1 47 47 GLN CA C 13 55.917 0.012 . 1 . . . . 47 GLN CA . 25399 1 239 . 1 1 47 47 GLN CB C 13 29.983 0.011 . 1 . . . . 47 GLN CB . 25399 1 240 . 1 1 47 47 GLN N N 15 124.699 0.054 . 1 . . . . 47 GLN N . 25399 1 241 . 1 1 48 48 PHE H H 1 8.344 0.001 . 1 . . . . 48 PHE H . 25399 1 242 . 1 1 48 48 PHE HD1 H 1 7.221 0.001 . 3 . . . . 48 PHE HD1 . 25399 1 243 . 1 1 48 48 PHE HD2 H 1 7.221 0.001 . 3 . . . . 48 PHE HD2 . 25399 1 244 . 1 1 48 48 PHE HE1 H 1 7.330 0.000 . 3 . . . . 48 PHE HE1 . 25399 1 245 . 1 1 48 48 PHE HE2 H 1 7.330 0.000 . 3 . . . . 48 PHE HE2 . 25399 1 246 . 1 1 48 48 PHE C C 13 175.308 0.009 . 1 . . . . 48 PHE C . 25399 1 247 . 1 1 48 48 PHE CA C 13 57.949 0.009 . 1 . . . . 48 PHE CA . 25399 1 248 . 1 1 48 48 PHE CB C 13 40.046 0.011 . 1 . . . . 48 PHE CB . 25399 1 249 . 1 1 48 48 PHE CD1 C 13 131.882 0.000 . 3 . . . . 48 PHE CD1 . 25399 1 250 . 1 1 48 48 PHE CD2 C 13 131.882 0.000 . 3 . . . . 48 PHE CD2 . 25399 1 251 . 1 1 48 48 PHE CE1 C 13 131.342 0.000 . 3 . . . . 48 PHE CE1 . 25399 1 252 . 1 1 48 48 PHE CE2 C 13 131.342 0.000 . 3 . . . . 48 PHE CE2 . 25399 1 253 . 1 1 48 48 PHE N N 15 123.281 0.051 . 1 . . . . 48 PHE N . 25399 1 254 . 1 1 49 49 VAL H H 1 8.138 0.001 . 1 . . . . 49 VAL H . 25399 1 255 . 1 1 49 49 VAL C C 13 174.625 0.000 . 1 . . . . 49 VAL C . 25399 1 256 . 1 1 49 49 VAL CA C 13 62.343 0.000 . 1 . . . . 49 VAL CA . 25399 1 257 . 1 1 49 49 VAL CB C 13 33.404 0.000 . 1 . . . . 49 VAL CB . 25399 1 258 . 1 1 49 49 VAL N N 15 124.711 0.051 . 1 . . . . 49 VAL N . 25399 1 stop_ save_