data_26955 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26955 _Entry.Title ; Fyn SH3 WT delta57 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-23 _Entry.Accession_date 2016-11-23 _Entry.Last_release_date 2016-11-23 _Entry.Original_release_date 2016-11-23 _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 'Backbone chemical shifts for the truncation (delta57) mutant of FynSH3 WT (wild type).' _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 David Libich . S. . . 26955 2 Vitali Tugarinov . . . . 26955 3 Rodolfo Ghirlando . . . . 26955 4 'G. Marius' Clore . . . . 26955 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Chemical Physics' . 26955 2 . 'National Institutes of Health' . 26955 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 26955 assigned_chemical_shifts 1 26955 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 180 26955 '15N chemical shifts' 60 26955 '1H chemical shifts' 60 26955 'residual dipolar couplings' 52 26955 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 . . 2017-02-24 2016-11-23 update BMRB 'update entry citation' 26955 1 . . 2017-02-06 2016-11-23 original author 'original release' 26955 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26954 'Fyn SH3 V39V/N53P/V55L delta56' 26955 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26955 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28156097 _Citation.Full_citation . _Citation.Title ; Confinement and Stabilization of Fyn SH3 Folding Intermediate Mimetics within the Cavity of the Chaperonin GroEL Demonstrated by Relaxation-Based NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 7 _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 903 _Citation.Page_last 906 _Citation.Year 2017 _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 David Libich . S. . . 26955 1 2 Vitali Tugarinov . . . . 26955 1 3 Rodolfo Ghirlando . . . . 26955 1 4 'G. Marius' Clore . . . . 26955 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26955 _Assembly.ID 1 _Assembly.Name SH3 _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 WTd57 1 $WTd57 A . yes native no no . . . 26955 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WTd57 _Entity.Sf_category entity _Entity.Sf_framecode WTd57 _Entity.Entry_ID 26955 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WTd57 _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 ; GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEARSLTTGETGYIPSNY VA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-5 G' _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 62 _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_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 GLY . 26955 1 2 -4 ALA . 26955 1 3 -3 MET . 26955 1 4 -2 VAL . 26955 1 5 -1 GLN . 26955 1 6 0 ILE . 26955 1 7 1 SER . 26955 1 8 2 THR . 26955 1 9 3 LEU . 26955 1 10 4 PHE . 26955 1 11 5 GLU . 26955 1 12 6 ALA . 26955 1 13 7 LEU . 26955 1 14 8 TYR . 26955 1 15 9 ASP . 26955 1 16 10 TYR . 26955 1 17 11 GLU . 26955 1 18 12 ALA . 26955 1 19 13 ARG . 26955 1 20 14 THR . 26955 1 21 15 GLU . 26955 1 22 16 ASP . 26955 1 23 17 ASP . 26955 1 24 18 LEU . 26955 1 25 19 SER . 26955 1 26 20 PHE . 26955 1 27 21 HIS . 26955 1 28 22 LYS . 26955 1 29 23 GLY . 26955 1 30 24 GLU . 26955 1 31 25 LYS . 26955 1 32 26 PHE . 26955 1 33 27 GLN . 26955 1 34 28 ILE . 26955 1 35 29 LEU . 26955 1 36 30 ASN . 26955 1 37 31 SER . 26955 1 38 32 SER . 26955 1 39 33 GLU . 26955 1 40 34 GLY . 26955 1 41 35 ASP . 26955 1 42 36 TRP . 26955 1 43 37 TRP . 26955 1 44 38 GLU . 26955 1 45 39 ALA . 26955 1 46 40 ARG . 26955 1 47 41 SER . 26955 1 48 42 LEU . 26955 1 49 43 THR . 26955 1 50 44 THR . 26955 1 51 45 GLY . 26955 1 52 46 GLU . 26955 1 53 47 THR . 26955 1 54 48 GLY . 26955 1 55 49 TYR . 26955 1 56 50 ILE . 26955 1 57 51 PRO . 26955 1 58 52 SER . 26955 1 59 53 ASN . 26955 1 60 54 TYR . 26955 1 61 55 VAL . 26955 1 62 56 ALA . 26955 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 26955 1 . ALA 2 2 26955 1 . MET 3 3 26955 1 . VAL 4 4 26955 1 . GLN 5 5 26955 1 . ILE 6 6 26955 1 . SER 7 7 26955 1 . THR 8 8 26955 1 . LEU 9 9 26955 1 . PHE 10 10 26955 1 . GLU 11 11 26955 1 . ALA 12 12 26955 1 . LEU 13 13 26955 1 . TYR 14 14 26955 1 . ASP 15 15 26955 1 . TYR 16 16 26955 1 . GLU 17 17 26955 1 . ALA 18 18 26955 1 . ARG 19 19 26955 1 . THR 20 20 26955 1 . GLU 21 21 26955 1 . ASP 22 22 26955 1 . ASP 23 23 26955 1 . LEU 24 24 26955 1 . SER 25 25 26955 1 . PHE 26 26 26955 1 . HIS 27 27 26955 1 . LYS 28 28 26955 1 . GLY 29 29 26955 1 . GLU 30 30 26955 1 . LYS 31 31 26955 1 . PHE 32 32 26955 1 . GLN 33 33 26955 1 . ILE 34 34 26955 1 . LEU 35 35 26955 1 . ASN 36 36 26955 1 . SER 37 37 26955 1 . SER 38 38 26955 1 . GLU 39 39 26955 1 . GLY 40 40 26955 1 . ASP 41 41 26955 1 . TRP 42 42 26955 1 . TRP 43 43 26955 1 . GLU 44 44 26955 1 . ALA 45 45 26955 1 . ARG 46 46 26955 1 . SER 47 47 26955 1 . LEU 48 48 26955 1 . THR 49 49 26955 1 . THR 50 50 26955 1 . GLY 51 51 26955 1 . GLU 52 52 26955 1 . THR 53 53 26955 1 . GLY 54 54 26955 1 . TYR 55 55 26955 1 . ILE 56 56 26955 1 . PRO 57 57 26955 1 . SER 58 58 26955 1 . ASN 59 59 26955 1 . TYR 60 60 26955 1 . VAL 61 61 26955 1 . ALA 62 62 26955 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 26955 _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 $WTd57 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 26955 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 26955 _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 $WTd57 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3 . . . . . pET21a . . . 26955 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26955 _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 WTd57 '[U-13C; U-15N]' . . 1 $WTd57 . . 0.6 . . mM . . . . 26955 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26955 1 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 26955 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 26955 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 26955 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 26955 1 pressure 1 . atm 26955 1 temperature 283 . K 26955 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26955 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26955 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26955 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26955 1 processing 26955 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 26955 _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 26955 _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 . . . 26955 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 26955 _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 . . . . . . . . . . . . . . . . 26955 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26955 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26955 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26955 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26955 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 26955 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26955 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26955 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26955 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 26955 _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' . . . 26955 1 2 '3D HNCO' . . . 26955 1 3 '3D HNCACB' . . . 26955 1 4 '3D CBCA(CO)NH' . . . 26955 1 5 '3D HN(CA)CO' . . . 26955 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 26955 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 1 1 GLY C C 13 169.34 0.1 . 1 . . . . -5 GLY C . 26955 1 2 . 1 1 1 1 GLY CA C 13 43.190 0.1 . 1 . . . . -5 GLY CA . 26955 1 3 . 1 1 2 2 ALA H H 1 8.630 0.01 . 1 . . . . -4 ALA H . 26955 1 4 . 1 1 2 2 ALA C C 13 172.381 0.1 . 1 . . . . -4 ALA C . 26955 1 5 . 1 1 2 2 ALA CA C 13 52.364 0.1 . 1 . . . . -4 ALA CA . 26955 1 6 . 1 1 2 2 ALA CB C 13 19.404 0.1 . 1 . . . . -4 ALA CB . 26955 1 7 . 1 1 2 2 ALA N N 15 123.609 0.1 . 1 . . . . -4 ALA N . 26955 1 8 . 1 1 3 3 MET H H 1 8.560 0.01 . 1 . . . . -3 MET H . 26955 1 9 . 1 1 3 3 MET C C 13 173.918 0.1 . 1 . . . . -3 MET C . 26955 1 10 . 1 1 3 3 MET CA C 13 55.496 0.1 . 1 . . . . -3 MET CA . 26955 1 11 . 1 1 3 3 MET CB C 13 32.843 0.1 . 1 . . . . -3 MET CB . 26955 1 12 . 1 1 3 3 MET N N 15 120.793 0.1 . 1 . . . . -3 MET N . 26955 1 13 . 1 1 4 4 VAL H H 1 8.284 0.01 . 1 . . . . -2 VAL H . 26955 1 14 . 1 1 4 4 VAL C C 13 174.275 0.1 . 1 . . . . -2 VAL C . 26955 1 15 . 1 1 4 4 VAL CA C 13 62.263 0.1 . 1 . . . . -2 VAL CA . 26955 1 16 . 1 1 4 4 VAL CB C 13 32.835 0.1 . 1 . . . . -2 VAL CB . 26955 1 17 . 1 1 4 4 VAL N N 15 123.163 0.1 . 1 . . . . -2 VAL N . 26955 1 18 . 1 1 5 5 GLN H H 1 8.579 0.01 . 1 . . . . -1 GLN H . 26955 1 19 . 1 1 5 5 GLN C C 13 174.098 0.1 . 1 . . . . -1 GLN C . 26955 1 20 . 1 1 5 5 GLN CA C 13 55.522 0.1 . 1 . . . . -1 GLN CA . 26955 1 21 . 1 1 5 5 GLN CB C 13 29.472 0.1 . 1 . . . . -1 GLN CB . 26955 1 22 . 1 1 5 5 GLN N N 15 125.270 0.1 . 1 . . . . -1 GLN N . 26955 1 23 . 1 1 6 6 ILE H H 1 8.422 0.01 . 1 . . . . 0 ILE H . 26955 1 24 . 1 1 6 6 ILE C C 13 173.688 0.1 . 1 . . . . 0 ILE C . 26955 1 25 . 1 1 6 6 ILE CA C 13 61.451 0.1 . 1 . . . . 0 ILE CA . 26955 1 26 . 1 1 6 6 ILE CB C 13 38.716 0.1 . 1 . . . . 0 ILE CB . 26955 1 27 . 1 1 6 6 ILE N N 15 123.570 0.1 . 1 . . . . 0 ILE N . 26955 1 28 . 1 1 7 7 SER H H 1 8.487 0.01 . 1 . . . . 1 SER H . 26955 1 29 . 1 1 7 7 SER C C 13 175.543 0.1 . 1 . . . . 1 SER C . 26955 1 30 . 1 1 7 7 SER CA C 13 58.383 0.1 . 1 . . . . 1 SER CA . 26955 1 31 . 1 1 7 7 SER CB C 13 63.779 0.1 . 1 . . . . 1 SER CB . 26955 1 32 . 1 1 7 7 SER N N 15 119.519 0.1 . 1 . . . . 1 SER N . 26955 1 33 . 1 1 8 8 THR H H 1 8.063 0.01 . 1 . . . . 2 THR H . 26955 1 34 . 1 1 8 8 THR C C 13 176.878 0.1 . 1 . . . . 2 THR C . 26955 1 35 . 1 1 8 8 THR CA C 13 62.182 0.1 . 1 . . . . 2 THR CA . 26955 1 36 . 1 1 8 8 THR CB C 13 69.760 0.1 . 1 . . . . 2 THR CB . 26955 1 37 . 1 1 8 8 THR N N 15 117.052 0.1 . 1 . . . . 2 THR N . 26955 1 38 . 1 1 9 9 LEU H H 1 8.169 0.01 . 1 . . . . 3 LEU H . 26955 1 39 . 1 1 9 9 LEU C C 13 173.490 0.1 . 1 . . . . 3 LEU C . 26955 1 40 . 1 1 9 9 LEU CA C 13 54.293 0.1 . 1 . . . . 3 LEU CA . 26955 1 41 . 1 1 9 9 LEU CB C 13 43.345 0.1 . 1 . . . . 3 LEU CB . 26955 1 42 . 1 1 9 9 LEU N N 15 125.005 0.1 . 1 . . . . 3 LEU N . 26955 1 43 . 1 1 10 10 PHE H H 1 8.793 0.01 . 1 . . . . 4 PHE H . 26955 1 44 . 1 1 10 10 PHE C C 13 175.991 0.1 . 1 . . . . 4 PHE C . 26955 1 45 . 1 1 10 10 PHE CA C 13 57.022 0.1 . 1 . . . . 4 PHE CA . 26955 1 46 . 1 1 10 10 PHE CB C 13 43.462 0.1 . 1 . . . . 4 PHE CB . 26955 1 47 . 1 1 10 10 PHE N N 15 122.657 0.1 . 1 . . . . 4 PHE N . 26955 1 48 . 1 1 11 11 GLU H H 1 9.493 0.01 . 1 . . . . 5 GLU H . 26955 1 49 . 1 1 11 11 GLU C C 13 174.109 0.1 . 1 . . . . 5 GLU C . 26955 1 50 . 1 1 11 11 GLU CA C 13 54.055 0.1 . 1 . . . . 5 GLU CA . 26955 1 51 . 1 1 11 11 GLU CB C 13 34.001 0.1 . 1 . . . . 5 GLU CB . 26955 1 52 . 1 1 11 11 GLU N N 15 121.432 0.1 . 1 . . . . 5 GLU N . 26955 1 53 . 1 1 12 12 ALA H H 1 9.343 0.01 . 1 . . . . 6 ALA H . 26955 1 54 . 1 1 12 12 ALA C C 13 181.724 0.1 . 1 . . . . 6 ALA C . 26955 1 55 . 1 1 12 12 ALA CA C 13 52.557 0.1 . 1 . . . . 6 ALA CA . 26955 1 56 . 1 1 12 12 ALA CB C 13 21.110 0.1 . 1 . . . . 6 ALA CB . 26955 1 57 . 1 1 12 12 ALA N N 15 125.478 0.1 . 1 . . . . 6 ALA N . 26955 1 58 . 1 1 13 13 LEU H H 1 9.595 0.01 . 1 . . . . 7 LEU H . 26955 1 59 . 1 1 13 13 LEU C C 13 174.801 0.1 . 1 . . . . 7 LEU C . 26955 1 60 . 1 1 13 13 LEU CA C 13 55.714 0.1 . 1 . . . . 7 LEU CA . 26955 1 61 . 1 1 13 13 LEU CB C 13 43.189 0.1 . 1 . . . . 7 LEU CB . 26955 1 62 . 1 1 13 13 LEU N N 15 126.668 0.1 . 1 . . . . 7 LEU N . 26955 1 63 . 1 1 14 14 TYR H H 1 7.117 0.01 . 1 . . . . 8 TYR H . 26955 1 64 . 1 1 14 14 TYR C C 13 176.311 0.1 . 1 . . . . 8 TYR C . 26955 1 65 . 1 1 14 14 TYR CA C 13 53.666 0.1 . 1 . . . . 8 TYR CA . 26955 1 66 . 1 1 14 14 TYR CB C 13 42.749 0.1 . 1 . . . . 8 TYR CB . 26955 1 67 . 1 1 14 14 TYR N N 15 111.950 0.1 . 1 . . . . 8 TYR N . 26955 1 68 . 1 1 15 15 ASP H H 1 8.384 0.01 . 1 . . . . 9 ASP H . 26955 1 69 . 1 1 15 15 ASP C C 13 174.455 0.1 . 1 . . . . 9 ASP C . 26955 1 70 . 1 1 15 15 ASP CA C 13 54.459 0.1 . 1 . . . . 9 ASP CA . 26955 1 71 . 1 1 15 15 ASP CB C 13 42.126 0.1 . 1 . . . . 9 ASP CB . 26955 1 72 . 1 1 15 15 ASP N N 15 117.512 0.1 . 1 . . . . 9 ASP N . 26955 1 73 . 1 1 16 16 TYR H H 1 8.399 0.01 . 1 . . . . 10 TYR H . 26955 1 74 . 1 1 16 16 TYR C C 13 176.630 0.1 . 1 . . . . 10 TYR C . 26955 1 75 . 1 1 16 16 TYR CA C 13 58.280 0.1 . 1 . . . . 10 TYR CA . 26955 1 76 . 1 1 16 16 TYR CB C 13 42.291 0.1 . 1 . . . . 10 TYR CB . 26955 1 77 . 1 1 16 16 TYR N N 15 120.596 0.1 . 1 . . . . 10 TYR N . 26955 1 78 . 1 1 17 17 GLU H H 1 7.345 0.01 . 1 . . . . 11 GLU H . 26955 1 79 . 1 1 17 17 GLU C C 13 176.903 0.1 . 1 . . . . 11 GLU C . 26955 1 80 . 1 1 17 17 GLU CA C 13 53.755 0.1 . 1 . . . . 11 GLU CA . 26955 1 81 . 1 1 17 17 GLU CB C 13 30.843 0.1 . 1 . . . . 11 GLU CB . 26955 1 82 . 1 1 17 17 GLU N N 15 128.302 0.1 . 1 . . . . 11 GLU N . 26955 1 83 . 1 1 18 18 ALA H H 1 8.243 0.01 . 1 . . . . 12 ALA H . 26955 1 84 . 1 1 18 18 ALA C C 13 171.330 0.1 . 1 . . . . 12 ALA C . 26955 1 85 . 1 1 18 18 ALA CA C 13 52.954 0.1 . 1 . . . . 12 ALA CA . 26955 1 86 . 1 1 18 18 ALA CB C 13 19.970 0.1 . 1 . . . . 12 ALA CB . 26955 1 87 . 1 1 18 18 ALA N N 15 126.107 0.1 . 1 . . . . 12 ALA N . 26955 1 88 . 1 1 19 19 ARG H H 1 9.935 0.01 . 1 . . . . 13 ARG H . 26955 1 89 . 1 1 19 19 ARG C C 13 173.103 0.1 . 1 . . . . 13 ARG C . 26955 1 90 . 1 1 19 19 ARG CA C 13 56.534 0.1 . 1 . . . . 13 ARG CA . 26955 1 91 . 1 1 19 19 ARG CB C 13 32.491 0.1 . 1 . . . . 13 ARG CB . 26955 1 92 . 1 1 19 19 ARG N N 15 122.077 0.1 . 1 . . . . 13 ARG N . 26955 1 93 . 1 1 20 20 THR H H 1 8.664 0.01 . 1 . . . . 14 THR H . 26955 1 94 . 1 1 20 20 THR C C 13 175.114 0.1 . 1 . . . . 14 THR C . 26955 1 95 . 1 1 20 20 THR CA C 13 59.523 0.1 . 1 . . . . 14 THR CA . 26955 1 96 . 1 1 20 20 THR CB C 13 71.707 0.1 . 1 . . . . 14 THR CB . 26955 1 97 . 1 1 20 20 THR N N 15 112.871 0.1 . 1 . . . . 14 THR N . 26955 1 98 . 1 1 21 21 GLU H H 1 8.820 0.01 . 1 . . . . 15 GLU H . 26955 1 99 . 1 1 21 21 GLU C C 13 173.436 0.1 . 1 . . . . 15 GLU C . 26955 1 100 . 1 1 21 21 GLU CA C 13 57.958 0.1 . 1 . . . . 15 GLU CA . 26955 1 101 . 1 1 21 21 GLU CB C 13 29.540 0.1 . 1 . . . . 15 GLU CB . 26955 1 102 . 1 1 21 21 GLU N N 15 118.318 0.1 . 1 . . . . 15 GLU N . 26955 1 103 . 1 1 22 22 ASP H H 1 8.069 0.01 . 1 . . . . 16 ASP H . 26955 1 104 . 1 1 22 22 ASP C C 13 174.096 0.1 . 1 . . . . 16 ASP C . 26955 1 105 . 1 1 22 22 ASP CA C 13 54.462 0.1 . 1 . . . . 16 ASP CA . 26955 1 106 . 1 1 22 22 ASP CB C 13 42.205 0.1 . 1 . . . . 16 ASP CB . 26955 1 107 . 1 1 22 22 ASP N N 15 116.554 0.1 . 1 . . . . 16 ASP N . 26955 1 108 . 1 1 23 23 ASP H H 1 8.177 0.01 . 1 . . . . 17 ASP H . 26955 1 109 . 1 1 23 23 ASP C C 13 174.189 0.1 . 1 . . . . 17 ASP C . 26955 1 110 . 1 1 23 23 ASP CA C 13 52.762 0.1 . 1 . . . . 17 ASP CA . 26955 1 111 . 1 1 23 23 ASP CB C 13 42.559 0.1 . 1 . . . . 17 ASP CB . 26955 1 112 . 1 1 23 23 ASP N N 15 120.062 0.1 . 1 . . . . 17 ASP N . 26955 1 113 . 1 1 24 24 LEU H H 1 8.255 0.01 . 1 . . . . 18 LEU H . 26955 1 114 . 1 1 24 24 LEU C C 13 173.280 0.1 . 1 . . . . 18 LEU C . 26955 1 115 . 1 1 24 24 LEU CA C 13 54.096 0.1 . 1 . . . . 18 LEU CA . 26955 1 116 . 1 1 24 24 LEU CB C 13 44.053 0.1 . 1 . . . . 18 LEU CB . 26955 1 117 . 1 1 24 24 LEU N N 15 120.197 0.1 . 1 . . . . 18 LEU N . 26955 1 118 . 1 1 25 25 SER H H 1 8.097 0.01 . 1 . . . . 19 SER H . 26955 1 119 . 1 1 25 25 SER C C 13 175.841 0.1 . 1 . . . . 19 SER C . 26955 1 120 . 1 1 25 25 SER CA C 13 58.220 0.1 . 1 . . . . 19 SER CA . 26955 1 121 . 1 1 25 25 SER CB C 13 64.610 0.1 . 1 . . . . 19 SER CB . 26955 1 122 . 1 1 25 25 SER N N 15 114.285 0.1 . 1 . . . . 19 SER N . 26955 1 123 . 1 1 26 26 PHE H H 1 8.843 0.01 . 1 . . . . 20 PHE H . 26955 1 124 . 1 1 26 26 PHE C C 13 176.012 0.1 . 1 . . . . 20 PHE C . 26955 1 125 . 1 1 26 26 PHE CA C 13 56.449 0.1 . 1 . . . . 20 PHE CA . 26955 1 126 . 1 1 26 26 PHE CB C 13 41.137 0.1 . 1 . . . . 20 PHE CB . 26955 1 127 . 1 1 26 26 PHE N N 15 116.329 0.1 . 1 . . . . 20 PHE N . 26955 1 128 . 1 1 27 27 HIS H H 1 8.697 0.01 . 1 . . . . 21 HIS H . 26955 1 129 . 1 1 27 27 HIS C C 13 176.005 0.1 . 1 . . . . 21 HIS C . 26955 1 130 . 1 1 27 27 HIS CA C 13 53.723 0.1 . 1 . . . . 21 HIS CA . 26955 1 131 . 1 1 27 27 HIS CB C 13 32.053 0.1 . 1 . . . . 21 HIS CB . 26955 1 132 . 1 1 27 27 HIS N N 15 116.493 0.1 . 1 . . . . 21 HIS N . 26955 1 133 . 1 1 28 28 LYS H H 1 9.267 0.01 . 1 . . . . 22 LYS H . 26955 1 134 . 1 1 28 28 LYS C C 13 172.823 0.1 . 1 . . . . 22 LYS C . 26955 1 135 . 1 1 28 28 LYS CA C 13 58.762 0.1 . 1 . . . . 22 LYS CA . 26955 1 136 . 1 1 28 28 LYS CB C 13 32.827 0.1 . 1 . . . . 22 LYS CB . 26955 1 137 . 1 1 28 28 LYS N N 15 121.813 0.1 . 1 . . . . 22 LYS N . 26955 1 138 . 1 1 29 29 GLY H H 1 9.051 0.01 . 1 . . . . 23 GLY H . 26955 1 139 . 1 1 29 29 GLY C C 13 175.953 0.1 . 1 . . . . 23 GLY C . 26955 1 140 . 1 1 29 29 GLY CA C 13 44.827 0.1 . 1 . . . . 23 GLY CA . 26955 1 141 . 1 1 29 29 GLY N N 15 115.736 0.1 . 1 . . . . 23 GLY N . 26955 1 142 . 1 1 30 30 GLU H H 1 8.203 0.01 . 1 . . . . 24 GLU H . 26955 1 143 . 1 1 30 30 GLU C C 13 175.744 0.1 . 1 . . . . 24 GLU C . 26955 1 144 . 1 1 30 30 GLU CA C 13 58.362 0.1 . 1 . . . . 24 GLU CA . 26955 1 145 . 1 1 30 30 GLU CB C 13 30.744 0.1 . 1 . . . . 24 GLU CB . 26955 1 146 . 1 1 30 30 GLU N N 15 124.187 0.1 . 1 . . . . 24 GLU N . 26955 1 147 . 1 1 31 31 LYS H H 1 8.231 0.01 . 1 . . . . 25 LYS H . 26955 1 148 . 1 1 31 31 LYS C C 13 174.431 0.1 . 1 . . . . 25 LYS C . 26955 1 149 . 1 1 31 31 LYS CA C 13 54.445 0.1 . 1 . . . . 25 LYS CA . 26955 1 150 . 1 1 31 31 LYS CB C 13 35.672 0.1 . 1 . . . . 25 LYS CB . 26955 1 151 . 1 1 31 31 LYS N N 15 121.099 0.1 . 1 . . . . 25 LYS N . 26955 1 152 . 1 1 32 32 PHE H H 1 9.117 0.01 . 1 . . . . 26 PHE H . 26955 1 153 . 1 1 32 32 PHE C C 13 174.482 0.1 . 1 . . . . 26 PHE C . 26955 1 154 . 1 1 32 32 PHE CA C 13 56.941 0.1 . 1 . . . . 26 PHE CA . 26955 1 155 . 1 1 32 32 PHE CB C 13 44.683 0.1 . 1 . . . . 26 PHE CB . 26955 1 156 . 1 1 32 32 PHE N N 15 116.029 0.1 . 1 . . . . 26 PHE N . 26955 1 157 . 1 1 33 33 GLN H H 1 8.699 0.01 . 1 . . . . 27 GLN H . 26955 1 158 . 1 1 33 33 GLN C C 13 174.439 0.1 . 1 . . . . 27 GLN C . 26955 1 159 . 1 1 33 33 GLN CA C 13 54.181 0.1 . 1 . . . . 27 GLN CA . 26955 1 160 . 1 1 33 33 GLN CB C 13 30.723 0.1 . 1 . . . . 27 GLN CB . 26955 1 161 . 1 1 33 33 GLN N N 15 119.820 0.1 . 1 . . . . 27 GLN N . 26955 1 162 . 1 1 34 34 ILE H H 1 9.533 0.01 . 1 . . . . 28 ILE H . 26955 1 163 . 1 1 34 34 ILE C C 13 174.240 0.1 . 1 . . . . 28 ILE C . 26955 1 164 . 1 1 34 34 ILE CA C 13 59.445 0.1 . 1 . . . . 28 ILE CA . 26955 1 165 . 1 1 34 34 ILE CB C 13 34.787 0.1 . 1 . . . . 28 ILE CB . 26955 1 166 . 1 1 34 34 ILE N N 15 126.725 0.1 . 1 . . . . 28 ILE N . 26955 1 167 . 1 1 35 35 LEU H H 1 8.997 0.01 . 1 . . . . 29 LEU H . 26955 1 168 . 1 1 35 35 LEU C C 13 172.730 0.1 . 1 . . . . 29 LEU C . 26955 1 169 . 1 1 35 35 LEU CA C 13 55.523 0.1 . 1 . . . . 29 LEU CA . 26955 1 170 . 1 1 35 35 LEU CB C 13 42.232 0.1 . 1 . . . . 29 LEU CB . 26955 1 171 . 1 1 35 35 LEU N N 15 128.774 0.1 . 1 . . . . 29 LEU N . 26955 1 172 . 1 1 36 36 ASN H H 1 7.631 0.01 . 1 . . . . 30 ASN H . 26955 1 173 . 1 1 36 36 ASN C C 13 175.661 0.1 . 1 . . . . 30 ASN C . 26955 1 174 . 1 1 36 36 ASN CA C 13 53.685 0.1 . 1 . . . . 30 ASN CA . 26955 1 175 . 1 1 36 36 ASN CB C 13 40.272 0.1 . 1 . . . . 30 ASN CB . 26955 1 176 . 1 1 36 36 ASN N N 15 115.101 0.1 . 1 . . . . 30 ASN N . 26955 1 177 . 1 1 37 37 SER H H 1 8.897 0.01 . 1 . . . . 31 SER H . 26955 1 178 . 1 1 37 37 SER C C 13 175.765 0.1 . 1 . . . . 31 SER C . 26955 1 179 . 1 1 37 37 SER CA C 13 56.894 0.1 . 1 . . . . 31 SER CA . 26955 1 180 . 1 1 37 37 SER CB C 13 62.027 0.1 . 1 . . . . 31 SER CB . 26955 1 181 . 1 1 37 37 SER N N 15 121.502 0.1 . 1 . . . . 31 SER N . 26955 1 182 . 1 1 38 38 SER H H 1 8.102 0.01 . 1 . . . . 32 SER H . 26955 1 183 . 1 1 38 38 SER C C 13 175.078 0.1 . 1 . . . . 32 SER C . 26955 1 184 . 1 1 38 38 SER CA C 13 60.549 0.1 . 1 . . . . 32 SER CA . 26955 1 185 . 1 1 38 38 SER CB C 13 63.930 0.1 . 1 . . . . 32 SER CB . 26955 1 186 . 1 1 38 38 SER N N 15 117.272 0.1 . 1 . . . . 32 SER N . 26955 1 187 . 1 1 39 39 GLU H H 1 8.768 0.01 . 1 . . . . 33 GLU H . 26955 1 188 . 1 1 39 39 GLU C C 13 173.316 0.1 . 1 . . . . 33 GLU C . 26955 1 189 . 1 1 39 39 GLU CA C 13 55.989 0.1 . 1 . . . . 33 GLU CA . 26955 1 190 . 1 1 39 39 GLU CB C 13 30.059 0.1 . 1 . . . . 33 GLU CB . 26955 1 191 . 1 1 39 39 GLU N N 15 121.892 0.1 . 1 . . . . 33 GLU N . 26955 1 192 . 1 1 40 40 GLY H H 1 8.412 0.01 . 1 . . . . 34 GLY H . 26955 1 193 . 1 1 40 40 GLY C C 13 175.277 0.1 . 1 . . . . 34 GLY C . 26955 1 194 . 1 1 40 40 GLY CA C 13 46.147 0.1 . 1 . . . . 34 GLY CA . 26955 1 195 . 1 1 40 40 GLY N N 15 108.085 0.1 . 1 . . . . 34 GLY N . 26955 1 196 . 1 1 41 41 ASP H H 1 8.617 0.01 . 1 . . . . 35 ASP H . 26955 1 197 . 1 1 41 41 ASP C C 13 174.196 0.1 . 1 . . . . 35 ASP C . 26955 1 198 . 1 1 41 41 ASP CA C 13 55.465 0.1 . 1 . . . . 35 ASP CA . 26955 1 199 . 1 1 41 41 ASP CB C 13 40.992 0.1 . 1 . . . . 35 ASP CB . 26955 1 200 . 1 1 41 41 ASP N N 15 118.876 0.1 . 1 . . . . 35 ASP N . 26955 1 201 . 1 1 42 42 TRP H H 1 7.678 0.01 . 1 . . . . 36 TRP H . 26955 1 202 . 1 1 42 42 TRP C C 13 175.076 0.1 . 1 . . . . 36 TRP C . 26955 1 203 . 1 1 42 42 TRP CA C 13 55.793 0.1 . 1 . . . . 36 TRP CA . 26955 1 204 . 1 1 42 42 TRP CB C 13 31.558 0.1 . 1 . . . . 36 TRP CB . 26955 1 205 . 1 1 42 42 TRP N N 15 120.793 0.1 . 1 . . . . 36 TRP N . 26955 1 206 . 1 1 43 43 TRP H H 1 9.235 0.01 . 1 . . . . 37 TRP H . 26955 1 207 . 1 1 43 43 TRP C C 13 174.846 0.1 . 1 . . . . 37 TRP C . 26955 1 208 . 1 1 43 43 TRP CA C 13 52.799 0.1 . 1 . . . . 37 TRP CA . 26955 1 209 . 1 1 43 43 TRP CB C 13 32.068 0.1 . 1 . . . . 37 TRP CB . 26955 1 210 . 1 1 43 43 TRP N N 15 124.229 0.1 . 1 . . . . 37 TRP N . 26955 1 211 . 1 1 44 44 GLU H H 1 8.763 0.01 . 1 . . . . 38 GLU H . 26955 1 212 . 1 1 44 44 GLU C C 13 174.738 0.1 . 1 . . . . 38 GLU C . 26955 1 213 . 1 1 44 44 GLU CA C 13 56.038 0.1 . 1 . . . . 38 GLU CA . 26955 1 214 . 1 1 44 44 GLU CB C 13 30.895 0.1 . 1 . . . . 38 GLU CB . 26955 1 215 . 1 1 44 44 GLU N N 15 124.096 0.1 . 1 . . . . 38 GLU N . 26955 1 216 . 1 1 45 45 ALA H H 1 9.438 0.01 . 1 . . . . 39 ALA H . 26955 1 217 . 1 1 45 45 ALA C C 13 176.743 0.1 . 1 . . . . 39 ALA C . 26955 1 218 . 1 1 45 45 ALA CA C 13 51.101 0.1 . 1 . . . . 39 ALA CA . 26955 1 219 . 1 1 45 45 ALA CB C 13 25.981 0.1 . 1 . . . . 39 ALA CB . 26955 1 220 . 1 1 45 45 ALA N N 15 131.868 0.1 . 1 . . . . 39 ALA N . 26955 1 221 . 1 1 46 46 ARG H H 1 8.995 0.01 . 1 . . . . 40 ARG H . 26955 1 222 . 1 1 46 46 ARG C C 13 173.256 0.1 . 1 . . . . 40 ARG C . 26955 1 223 . 1 1 46 46 ARG CA C 13 53.651 0.1 . 1 . . . . 40 ARG CA . 26955 1 224 . 1 1 46 46 ARG CB C 13 34.131 0.1 . 1 . . . . 40 ARG CB . 26955 1 225 . 1 1 46 46 ARG N N 15 118.884 0.1 . 1 . . . . 40 ARG N . 26955 1 226 . 1 1 47 47 SER H H 1 8.789 0.01 . 1 . . . . 41 SER H . 26955 1 227 . 1 1 47 47 SER C C 13 172.281 0.1 . 1 . . . . 41 SER C . 26955 1 228 . 1 1 47 47 SER CA C 13 57.532 0.1 . 1 . . . . 41 SER CA . 26955 1 229 . 1 1 47 47 SER CB C 13 63.315 0.1 . 1 . . . . 41 SER CB . 26955 1 230 . 1 1 47 47 SER N N 15 120.015 0.1 . 1 . . . . 41 SER N . 26955 1 231 . 1 1 48 48 LEU H H 1 9.025 0.01 . 1 . . . . 42 LEU H . 26955 1 232 . 1 1 48 48 LEU C C 13 171.509 0.1 . 1 . . . . 42 LEU C . 26955 1 233 . 1 1 48 48 LEU CA C 13 56.591 0.1 . 1 . . . . 42 LEU CA . 26955 1 234 . 1 1 48 48 LEU CB C 13 40.442 0.1 . 1 . . . . 42 LEU CB . 26955 1 235 . 1 1 48 48 LEU N N 15 131.167 0.1 . 1 . . . . 42 LEU N . 26955 1 236 . 1 1 49 49 THR H H 1 8.470 0.01 . 1 . . . . 43 THR H . 26955 1 237 . 1 1 49 49 THR C C 13 174.093 0.1 . 1 . . . . 43 THR C . 26955 1 238 . 1 1 49 49 THR CA C 13 65.949 0.1 . 1 . . . . 43 THR CA . 26955 1 239 . 1 1 49 49 THR CB C 13 69.342 0.1 . 1 . . . . 43 THR CB . 26955 1 240 . 1 1 49 49 THR N N 15 116.645 0.1 . 1 . . . . 43 THR N . 26955 1 241 . 1 1 50 50 THR H H 1 8.145 0.01 . 1 . . . . 44 THR H . 26955 1 242 . 1 1 50 50 THR C C 13 173.346 0.1 . 1 . . . . 44 THR C . 26955 1 243 . 1 1 50 50 THR CA C 13 61.848 0.1 . 1 . . . . 44 THR CA . 26955 1 244 . 1 1 50 50 THR CB C 13 71.029 0.1 . 1 . . . . 44 THR CB . 26955 1 245 . 1 1 50 50 THR N N 15 108.510 0.1 . 1 . . . . 44 THR N . 26955 1 246 . 1 1 51 51 GLY H H 1 8.004 0.01 . 1 . . . . 45 GLY H . 26955 1 247 . 1 1 51 51 GLY C C 13 176.205 0.1 . 1 . . . . 45 GLY C . 26955 1 248 . 1 1 51 51 GLY CA C 13 45.719 0.1 . 1 . . . . 45 GLY CA . 26955 1 249 . 1 1 51 51 GLY N N 15 111.371 0.1 . 1 . . . . 45 GLY N . 26955 1 250 . 1 1 52 52 GLU H H 1 8.109 0.01 . 1 . . . . 46 GLU H . 26955 1 251 . 1 1 52 52 GLU C C 13 174.974 0.1 . 1 . . . . 46 GLU C . 26955 1 252 . 1 1 52 52 GLU CA C 13 56.563 0.1 . 1 . . . . 46 GLU CA . 26955 1 253 . 1 1 52 52 GLU CB C 13 31.186 0.1 . 1 . . . . 46 GLU CB . 26955 1 254 . 1 1 52 52 GLU N N 15 121.057 0.1 . 1 . . . . 46 GLU N . 26955 1 255 . 1 1 53 53 THR H H 1 8.494 0.01 . 1 . . . . 47 THR H . 26955 1 256 . 1 1 53 53 THR C C 13 175.479 0.1 . 1 . . . . 47 THR C . 26955 1 257 . 1 1 53 53 THR CA C 13 60.077 0.1 . 1 . . . . 47 THR CA . 26955 1 258 . 1 1 53 53 THR CB C 13 71.169 0.1 . 1 . . . . 47 THR CB . 26955 1 259 . 1 1 53 53 THR N N 15 113.194 0.1 . 1 . . . . 47 THR N . 26955 1 260 . 1 1 54 54 GLY H H 1 8.882 0.01 . 1 . . . . 48 GLY H . 26955 1 261 . 1 1 54 54 GLY C C 13 179.066 0.1 . 1 . . . . 48 GLY C . 26955 1 262 . 1 1 54 54 GLY CA C 13 45.357 0.1 . 1 . . . . 48 GLY CA . 26955 1 263 . 1 1 54 54 GLY N N 15 111.532 0.1 . 1 . . . . 48 GLY N . 26955 1 264 . 1 1 55 55 TYR H H 1 8.692 0.01 . 1 . . . . 49 TYR H . 26955 1 265 . 1 1 55 55 TYR C C 13 173.962 0.1 . 1 . . . . 49 TYR C . 26955 1 266 . 1 1 55 55 TYR CA C 13 58.554 0.1 . 1 . . . . 49 TYR CA . 26955 1 267 . 1 1 55 55 TYR CB C 13 40.044 0.1 . 1 . . . . 49 TYR CB . 26955 1 268 . 1 1 55 55 TYR N N 15 118.896 0.1 . 1 . . . . 49 TYR N . 26955 1 269 . 1 1 56 56 ILE H H 1 9.267 0.01 . 1 . . . . 50 ILE H . 26955 1 270 . 1 1 56 56 ILE C C 13 177.927 0.1 . 1 . . . . 50 ILE C . 26955 1 271 . 1 1 56 56 ILE CA C 13 57.355 0.1 . 1 . . . . 50 ILE CA . 26955 1 272 . 1 1 56 56 ILE CB C 13 39.957 0.1 . 1 . . . . 50 ILE CB . 26955 1 273 . 1 1 56 56 ILE N N 15 112.501 0.1 . 1 . . . . 50 ILE N . 26955 1 274 . 1 1 57 57 PRO CA C 13 61.015 0.1 . 1 . . . . 51 PRO CA . 26955 1 275 . 1 1 57 57 PRO CB C 13 29.999 0.1 . 1 . . . . 51 PRO CB . 26955 1 276 . 1 1 58 58 SER H H 1 7.651 0.01 . 1 . . . . 52 SER H . 26955 1 277 . 1 1 58 58 SER C C 13 175.655 0.1 . 1 . . . . 52 SER C . 26955 1 278 . 1 1 58 58 SER CA C 13 60.016 0.1 . 1 . . . . 52 SER CA . 26955 1 279 . 1 1 58 58 SER CB C 13 60.643 0.1 . 1 . . . . 52 SER CB . 26955 1 280 . 1 1 58 58 SER N N 15 121.601 0.1 . 1 . . . . 52 SER N . 26955 1 281 . 1 1 59 59 ASN H H 1 7.978 0.01 . 1 . . . . 53 ASN H . 26955 1 282 . 1 1 59 59 ASN C C 13 174.389 0.1 . 1 . . . . 53 ASN C . 26955 1 283 . 1 1 59 59 ASN CA C 13 53.149 0.1 . 1 . . . . 53 ASN CA . 26955 1 284 . 1 1 59 59 ASN CB C 13 36.435 0.1 . 1 . . . . 53 ASN CB . 26955 1 285 . 1 1 59 59 ASN N N 15 114.938 0.1 . 1 . . . . 53 ASN N . 26955 1 286 . 1 1 60 60 TYR H H 1 7.862 0.01 . 1 . . . . 54 TYR H . 26955 1 287 . 1 1 60 60 TYR C C 13 175.138 0.1 . 1 . . . . 54 TYR C . 26955 1 288 . 1 1 60 60 TYR CA C 13 58.649 0.1 . 1 . . . . 54 TYR CA . 26955 1 289 . 1 1 60 60 TYR CB C 13 39.257 0.1 . 1 . . . . 54 TYR CB . 26955 1 290 . 1 1 60 60 TYR N N 15 119.638 0.1 . 1 . . . . 54 TYR N . 26955 1 291 . 1 1 61 61 VAL H H 1 7.159 0.01 . 1 . . . . 55 VAL H . 26955 1 292 . 1 1 61 61 VAL C C 13 176.177 0.1 . 1 . . . . 55 VAL C . 26955 1 293 . 1 1 61 61 VAL CA C 13 58.331 0.1 . 1 . . . . 55 VAL CA . 26955 1 294 . 1 1 61 61 VAL CB C 13 36.435 0.1 . 1 . . . . 55 VAL CB . 26955 1 295 . 1 1 61 61 VAL N N 15 110.244 0.1 . 1 . . . . 55 VAL N . 26955 1 296 . 1 1 62 62 ALA H H 1 8.686 0.01 . 1 . . . . 56 ALA H . 26955 1 297 . 1 1 62 62 ALA C C 13 180.081 0.1 . 1 . . . . 56 ALA C . 26955 1 298 . 1 1 62 62 ALA CA C 13 54.075 0.1 . 1 . . . . 56 ALA CA . 26955 1 299 . 1 1 62 62 ALA CB C 13 22.928 0.1 . 1 . . . . 56 ALA CB . 26955 1 300 . 1 1 62 62 ALA N N 15 126.999 0.1 . 1 . . . . 56 ALA N . 26955 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 26955 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 26955 1 2 '3D HNCO' . . . 26955 1 3 '3D HNCACB' . . . 26955 1 4 '3D CBCA(CO)NH' . . . 26955 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 7 7 SER N N 15 . . 1 1 7 7 SER H H 1 . -1.5730 . . 0.1573 . . . . 1 SER N . 1 SER H 26955 1 2 DNH . 1 1 8 8 THR N N 15 . . 1 1 8 8 THR H H 1 . 0.4410 . . 0.0441 . . . . 2 THR N . 2 THR H 26955 1 3 DNH . 1 1 9 9 LEU N N 15 . . 1 1 9 9 LEU H H 1 . -1.7120 . . 0.1712 . . . . 3 LEU N . 3 LEU H 26955 1 4 DNH . 1 1 10 10 PHE N N 15 . . 1 1 10 10 PHE H H 1 . -14.6090 . . 1.4609 . . . . 4 PHE N . 4 PHE H 26955 1 5 DNH . 1 1 11 11 GLU N N 15 . . 1 1 11 11 GLU H H 1 . -14.1990 . . 1.4199 . . . . 5 GLU N . 5 GLU H 26955 1 6 DNH . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA H H 1 . -5.7360 . . 0.5736 . . . . 6 ALA N . 6 ALA H 26955 1 7 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . -4.3860 . . 0.4386 . . . . 7 LEU N . 7 LEU H 26955 1 8 DNH . 1 1 14 14 TYR N N 15 . . 1 1 14 14 TYR H H 1 . -0.4120 . . 0.0412 . . . . 8 TYR N . 8 TYR H 26955 1 9 DNH . 1 1 15 15 ASP N N 15 . . 1 1 15 15 ASP H H 1 . 4.7930 . . 0.4793 . . . . 9 ASP N . 9 ASP H 26955 1 10 DNH . 1 1 16 16 TYR N N 15 . . 1 1 16 16 TYR H H 1 . 8.0620 . . 0.8062 . . . . 10 TYR N . 10 TYR H 26955 1 11 DNH . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . 4.0490 . . 0.4049 . . . . 11 GLU N . 11 GLU H 26955 1 12 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . 2.9010 . . 0.2901 . . . . 12 ALA N . 12 ALA H 26955 1 13 DNH . 1 1 19 19 ARG N N 15 . . 1 1 19 19 ARG H H 1 . 0.5090 . . 0.0509 . . . . 13 ARG N . 13 ARG H 26955 1 14 DNH . 1 1 20 20 THR N N 15 . . 1 1 20 20 THR H H 1 . 9.2620 . . 0.9262 . . . . 14 THR N . 14 THR H 26955 1 15 DNH . 1 1 21 21 GLU N N 15 . . 1 1 21 21 GLU H H 1 . 1.1000 . . 0.1100 . . . . 15 GLU N . 15 GLU H 26955 1 16 DNH . 1 1 22 22 ASP N N 15 . . 1 1 22 22 ASP H H 1 . 10.6380 . . 1.0638 . . . . 16 ASP N . 16 ASP H 26955 1 17 DNH . 1 1 23 23 ASP N N 15 . . 1 1 23 23 ASP H H 1 . 11.3420 . . 1.1342 . . . . 17 ASP N . 17 ASP H 26955 1 18 DNH . 1 1 24 24 LEU N N 15 . . 1 1 24 24 LEU H H 1 . -13.0390 . . 1.3039 . . . . 18 LEU N . 18 LEU H 26955 1 19 DNH . 1 1 25 25 SER N N 15 . . 1 1 25 25 SER H H 1 . -4.5500 . . 0.4550 . . . . 19 SER N . 19 SER H 26955 1 20 DNH . 1 1 26 26 PHE N N 15 . . 1 1 26 26 PHE H H 1 . 14.9990 . . 1.4999 . . . . 20 PHE N . 20 PHE H 26955 1 21 DNH . 1 1 27 27 HIS N N 15 . . 1 1 27 27 HIS H H 1 . 17.5420 . . 1.7542 . . . . 21 HIS N . 21 HIS H 26955 1 22 DNH . 1 1 28 28 LYS N N 15 . . 1 1 28 28 LYS H H 1 . 16.2310 . . 1.6231 . . . . 22 LYS N . 22 LYS H 26955 1 23 DNH . 1 1 29 29 GLY N N 15 . . 1 1 29 29 GLY H H 1 . -8.6810 . . 0.8681 . . . . 23 GLY N . 23 GLY H 26955 1 24 DNH . 1 1 30 30 GLU N N 15 . . 1 1 30 30 GLU H H 1 . 20.4810 . . 2.0481 . . . . 24 GLU N . 24 GLU H 26955 1 25 DNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -8.3820 . . 0.8382 . . . . 25 LYS N . 25 LYS H 26955 1 26 DNH . 1 1 32 32 PHE N N 15 . . 1 1 32 32 PHE H H 1 . -14.6530 . . 1.4653 . . . . 26 PHE N . 26 PHE H 26955 1 27 DNH . 1 1 33 33 GLN N N 15 . . 1 1 33 33 GLN H H 1 . -11.0750 . . 1.1075 . . . . 27 GLN N . 27 GLN H 26955 1 28 DNH . 1 1 34 34 ILE N N 15 . . 1 1 34 34 ILE H H 1 . -1.2910 . . 0.1291 . . . . 28 ILE N . 28 ILE H 26955 1 29 DNH . 1 1 35 35 LEU N N 15 . . 1 1 35 35 LEU H H 1 . 13.7250 . . 1.3725 . . . . 29 LEU N . 29 LEU H 26955 1 30 DNH . 1 1 36 36 ASN N N 15 . . 1 1 36 36 ASN H H 1 . 4.0910 . . 0.4091 . . . . 30 ASN N . 30 ASN H 26955 1 31 DNH . 1 1 37 37 SER N N 15 . . 1 1 37 37 SER H H 1 . 12.0710 . . 1.2071 . . . . 31 SER N . 31 SER H 26955 1 32 DNH . 1 1 38 38 SER N N 15 . . 1 1 38 38 SER H H 1 . -7.5120 . . 0.7512 . . . . 32 SER N . 32 SER H 26955 1 33 DNH . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU H H 1 . -6.0950 . . 0.6095 . . . . 33 GLU N . 33 GLU H 26955 1 34 DNH . 1 1 41 41 ASP N N 15 . . 1 1 41 41 ASP H H 1 . 0.2430 . . 0.0243 . . . . 35 ASP N . 35 ASP H 26955 1 35 DNH . 1 1 42 42 TRP N N 15 . . 1 1 42 42 TRP H H 1 . -4.4370 . . 0.4437 . . . . 36 TRP N . 36 TRP H 26955 1 36 DNH . 1 1 43 43 TRP N N 15 . . 1 1 43 43 TRP H H 1 . -1.2100 . . 0.1210 . . . . 37 TRP N . 37 TRP H 26955 1 37 DNH . 1 1 44 44 GLU N N 15 . . 1 1 44 44 GLU H H 1 . -2.3610 . . 0.2361 . . . . 38 GLU N . 38 GLU H 26955 1 38 DNH . 1 1 46 46 ARG N N 15 . . 1 1 46 46 ARG H H 1 . -6.2550 . . 0.6255 . . . . 40 ARG N . 40 ARG H 26955 1 39 DNH . 1 1 47 47 SER N N 15 . . 1 1 47 47 SER H H 1 . -9.1780 . . 0.9178 . . . . 41 SER N . 41 SER H 26955 1 40 DNH . 1 1 48 48 LEU N N 15 . . 1 1 48 48 LEU H H 1 . -7.8180 . . 0.7818 . . . . 42 LEU N . 42 LEU H 26955 1 41 DNH . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . 5.0870 . . 0.5087 . . . . 43 THR N . 43 THR H 26955 1 42 DNH . 1 1 50 50 THR N N 15 . . 1 1 50 50 THR H H 1 . -5.2060 . . 0.5206 . . . . 44 THR N . 44 THR H 26955 1 43 DNH . 1 1 51 51 GLY N N 15 . . 1 1 51 51 GLY H H 1 . -14.1610 . . 1.4161 . . . . 45 GLY N . 45 GLY H 26955 1 44 DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -2.6160 . . 0.2616 . . . . 46 GLU N . 46 GLU H 26955 1 45 DNH . 1 1 53 53 THR N N 15 . . 1 1 53 53 THR H H 1 . -12.8420 . . 1.2842 . . . . 47 THR N . 47 THR H 26955 1 46 DNH . 1 1 54 54 GLY N N 15 . . 1 1 54 54 GLY H H 1 . -5.1640 . . 0.5164 . . . . 48 GLY N . 48 GLY H 26955 1 47 DNH . 1 1 55 55 TYR N N 15 . . 1 1 55 55 TYR H H 1 . -0.7410 . . 0.0741 . . . . 49 TYR N . 49 TYR H 26955 1 48 DNH . 1 1 56 56 ILE N N 15 . . 1 1 56 56 ILE H H 1 . 2.5530 . . 0.2553 . . . . 50 ILE N . 50 ILE H 26955 1 49 DNH . 1 1 58 58 SER N N 15 . . 1 1 58 58 SER H H 1 . -2.0310 . . 0.2031 . . . . 52 SER N . 52 SER H 26955 1 50 DNH . 1 1 60 60 TYR N N 15 . . 1 1 60 60 TYR H H 1 . -6.5170 . . 0.6517 . . . . 54 TYR N . 54 TYR H 26955 1 51 DNH . 1 1 61 61 VAL N N 15 . . 1 1 61 61 VAL H H 1 . -6.4300 . . 0.6430 . . . . 55 VAL N . 55 VAL H 26955 1 52 DNH . 1 1 62 62 ALA N N 15 . . 1 1 62 62 ALA H H 1 . -6.9910 . . 0.6991 . . . . 56 ALA N . 56 ALA H 26955 1 stop_ save_