data_19336 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19336 _Entry.Title ; NMR assignments of 5P12-RANTES-E66S in the presence of dodecylphosphocholine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-03 _Entry.Accession_date 2013-07-03 _Entry.Last_release_date 2013-07-08 _Entry.Original_release_date 2013-07-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; H, N, CA, CB and C assignments of 5P12-RANTES-E66S with cyclic N-terminal Q0 in the presence of dodecylphosphocholine ; 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 Maciej Wiktor . . . . 19336 2 Stephan Grzesiek . . . . 19336 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19336 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 19336 '15N chemical shifts' 60 19336 '1H chemical shifts' 60 19336 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-02-04 . original BMRB . 19336 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19335 'NMR assignments of 5P12-RANTES-E66S' 19336 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19336 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24314089 _Citation.Full_citation . _Citation.Title ; Characterization of structure, dynamics, and detergent interactions of the anti-HIV chemokine variant 5P12-RANTES ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 11 _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 2586 _Citation.Page_last 2597 _Citation.Year 2013 _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 Maciej Wiktor . . . . 19336 1 2 Oliver Hartley . . . . 19336 1 3 Stephan Grzesiek . . . . 19336 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19336 _Assembly.ID 1 _Assembly.Name 5P12-RANTES-E66S _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 7884.1 _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 5P12-RANTES-E66S 1 $5P12-RANTES-E66S A . yes native no no . . . 19336 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5P12-RANTES-E66S _Entity.Sf_category entity _Entity.Sf_framecode 5P12-RANTES-E66S _Entity.Entry_ID 19336 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5P12-RANTES-E66S _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 ; QGPPLMATQSCCFAYIARPL PRAHIKEYFYTSGKCSNPAV VFVTRKNRQVCANPEKKWVR EYINSLSMS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 0,Q 1,G 2,P ...... 66,S 67,M 68,S ; _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 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 0 GLN . 19336 1 2 1 GLY . 19336 1 3 2 PRO . 19336 1 4 3 PRO . 19336 1 5 4 LEU . 19336 1 6 5 MET . 19336 1 7 6 ALA . 19336 1 8 7 THR . 19336 1 9 8 GLN . 19336 1 10 9 SER . 19336 1 11 10 CYS . 19336 1 12 11 CYS . 19336 1 13 12 PHE . 19336 1 14 13 ALA . 19336 1 15 14 TYR . 19336 1 16 15 ILE . 19336 1 17 16 ALA . 19336 1 18 17 ARG . 19336 1 19 18 PRO . 19336 1 20 19 LEU . 19336 1 21 20 PRO . 19336 1 22 21 ARG . 19336 1 23 22 ALA . 19336 1 24 23 HIS . 19336 1 25 24 ILE . 19336 1 26 25 LYS . 19336 1 27 26 GLU . 19336 1 28 27 TYR . 19336 1 29 28 PHE . 19336 1 30 29 TYR . 19336 1 31 30 THR . 19336 1 32 31 SER . 19336 1 33 32 GLY . 19336 1 34 33 LYS . 19336 1 35 34 CYS . 19336 1 36 35 SER . 19336 1 37 36 ASN . 19336 1 38 37 PRO . 19336 1 39 38 ALA . 19336 1 40 39 VAL . 19336 1 41 40 VAL . 19336 1 42 41 PHE . 19336 1 43 42 VAL . 19336 1 44 43 THR . 19336 1 45 44 ARG . 19336 1 46 45 LYS . 19336 1 47 46 ASN . 19336 1 48 47 ARG . 19336 1 49 48 GLN . 19336 1 50 49 VAL . 19336 1 51 50 CYS . 19336 1 52 51 ALA . 19336 1 53 52 ASN . 19336 1 54 53 PRO . 19336 1 55 54 GLU . 19336 1 56 55 LYS . 19336 1 57 56 LYS . 19336 1 58 57 TRP . 19336 1 59 58 VAL . 19336 1 60 59 ARG . 19336 1 61 60 GLU . 19336 1 62 61 TYR . 19336 1 63 62 ILE . 19336 1 64 63 ASN . 19336 1 65 64 SER . 19336 1 66 65 LEU . 19336 1 67 66 SER . 19336 1 68 67 MET . 19336 1 69 68 SER . 19336 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 . GLN 1 1 19336 1 . GLY 2 2 19336 1 . PRO 3 3 19336 1 . PRO 4 4 19336 1 . LEU 5 5 19336 1 . MET 6 6 19336 1 . ALA 7 7 19336 1 . THR 8 8 19336 1 . GLN 9 9 19336 1 . SER 10 10 19336 1 . CYS 11 11 19336 1 . CYS 12 12 19336 1 . PHE 13 13 19336 1 . ALA 14 14 19336 1 . TYR 15 15 19336 1 . ILE 16 16 19336 1 . ALA 17 17 19336 1 . ARG 18 18 19336 1 . PRO 19 19 19336 1 . LEU 20 20 19336 1 . PRO 21 21 19336 1 . ARG 22 22 19336 1 . ALA 23 23 19336 1 . HIS 24 24 19336 1 . ILE 25 25 19336 1 . LYS 26 26 19336 1 . GLU 27 27 19336 1 . TYR 28 28 19336 1 . PHE 29 29 19336 1 . TYR 30 30 19336 1 . THR 31 31 19336 1 . SER 32 32 19336 1 . GLY 33 33 19336 1 . LYS 34 34 19336 1 . CYS 35 35 19336 1 . SER 36 36 19336 1 . ASN 37 37 19336 1 . PRO 38 38 19336 1 . ALA 39 39 19336 1 . VAL 40 40 19336 1 . VAL 41 41 19336 1 . PHE 42 42 19336 1 . VAL 43 43 19336 1 . THR 44 44 19336 1 . ARG 45 45 19336 1 . LYS 46 46 19336 1 . ASN 47 47 19336 1 . ARG 48 48 19336 1 . GLN 49 49 19336 1 . VAL 50 50 19336 1 . CYS 51 51 19336 1 . ALA 52 52 19336 1 . ASN 53 53 19336 1 . PRO 54 54 19336 1 . GLU 55 55 19336 1 . LYS 56 56 19336 1 . LYS 57 57 19336 1 . TRP 58 58 19336 1 . VAL 59 59 19336 1 . ARG 60 60 19336 1 . GLU 61 61 19336 1 . TYR 62 62 19336 1 . ILE 63 63 19336 1 . ASN 64 64 19336 1 . SER 65 65 19336 1 . LEU 66 66 19336 1 . SER 67 67 19336 1 . MET 68 68 19336 1 . SER 69 69 19336 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 19336 _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 $5P12-RANTES-E66S . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 19336 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 19336 _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 $5P12-RANTES-E66S . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pGEV2 . . . 19336 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19336 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 5P12-RANTES-E66S '[U-98% 13C; U-98% 15N]' . . 1 $5P12-RANTES-E66S . . 0.25 . . mM . . . . 19336 1 2 'sodium formate' '[U-99% 2H]' . . . . . . 50 . . mM . . . . 19336 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19336 1 4 dodecylphosphocholine 'natural abundance' . . . . . . 1 . . % . . . . 19336 1 5 H2O 'natural abundance' . . . . . . 1 . . % . . . . 19336 1 6 D2O 'natural abundance' . . . . . . 1 . . % . . . . 19336 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 19336 _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 3.8 . pH 19336 1 pressure 1 . atm 19336 1 temperature 273 . K 19336 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19336 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19336 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19336 2 'data analysis' 19336 2 'peak picking' 19336 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19336 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19336 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19336 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 19336 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 19336 _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 DRX . 600 . . . 19336 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 19336 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19336 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19336 1 3 '3D CBCANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19336 1 4 '3D CBCACONH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19336 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 19336 _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 water protons . . . . ppm 4.453 internal indirect 0.251449530 . . . . . 19336 1 H 1 water protons . . . . ppm 4.453 internal direct 1.000000000 . . . . . 19336 1 N 15 water protons . . . . ppm 4.453 internal indirect 0.101329118 . . . . . 19336 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 19336 _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 2 '3D HNCO' 1 $sample_1 . 19336 1 3 '3D CBCANH' 1 $sample_1 . 19336 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.Ambiguity_set_ID _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 GLN H H 1 7.751 . . . . . . . . 0 Gln H . 19336 1 2 . 1 1 1 1 GLN C C 13 177.948 . . . . . . . . 0 Gln C . 19336 1 3 . 1 1 1 1 GLN CA C 13 59.888 . . . . . . . . 0 Gln CA . 19336 1 4 . 1 1 1 1 GLN CB C 13 28.014 . . . . . . . . 0 Gln CB . 19336 1 5 . 1 1 1 1 GLN N N 15 124.812 . . . . . . . . 0 Gln N . 19336 1 6 . 1 1 2 2 GLY H H 1 8.163 . . . . . . . . 1 Gly H . 19336 1 7 . 1 1 2 2 GLY CA C 13 44.422 . . . . . . . . 1 Gly CA . 19336 1 8 . 1 1 2 2 GLY N N 15 108.818 . . . . . . . . 1 Gly N . 19336 1 9 . 1 1 4 4 PRO C C 13 176.743 . . . . . . . . 3 Pro CA . 19336 1 10 . 1 1 4 4 PRO CB C 13 31.803 . . . . . . . . 3 Pro N . 19336 1 11 . 1 1 5 5 LEU H H 1 8.083 . . . . . . . . 4 Leu H . 19336 1 12 . 1 1 5 5 LEU C C 13 177.365 . . . . . . . . 4 Leu C . 19336 1 13 . 1 1 5 5 LEU CA C 13 55.735 . . . . . . . . 4 Leu CA . 19336 1 14 . 1 1 5 5 LEU CB C 13 42.629 . . . . . . . . 4 Leu CB . 19336 1 15 . 1 1 5 5 LEU N N 15 121.358 . . . . . . . . 4 Leu N . 19336 1 16 . 1 1 6 6 MET H H 1 8.152 . . . . . . . . 5 Met H . 19336 1 17 . 1 1 6 6 MET C C 13 175.931 . . . . . . . . 5 Met C . 19336 1 18 . 1 1 6 6 MET CA C 13 55.744 . . . . . . . . 5 Met CA . 19336 1 19 . 1 1 6 6 MET CB C 13 33.198 . . . . . . . . 5 Met CB . 19336 1 20 . 1 1 6 6 MET N N 15 119.529 . . . . . . . . 5 Met N . 19336 1 21 . 1 1 7 7 ALA H H 1 8.109 . . . . . . . . 6 Ala H . 19336 1 22 . 1 1 7 7 ALA C C 13 177.792 . . . . . . . . 6 Ala C . 19336 1 23 . 1 1 7 7 ALA CA C 13 52.950 . . . . . . . . 6 Ala CA . 19336 1 24 . 1 1 7 7 ALA CB C 13 19.427 . . . . . . . . 6 Ala CB . 19336 1 25 . 1 1 7 7 ALA N N 15 124.068 . . . . . . . . 6 Ala N . 19336 1 26 . 1 1 8 8 THR H H 1 7.859 . . . . . . . . 7 Thr H . 19336 1 27 . 1 1 8 8 THR C C 13 174.789 . . . . . . . . 7 Thr C . 19336 1 28 . 1 1 8 8 THR CA C 13 62.262 . . . . . . . . 7 Thr CA . 19336 1 29 . 1 1 8 8 THR CB C 13 69.791 . . . . . . . . 7 Thr CB . 19336 1 30 . 1 1 8 8 THR N N 15 111.725 . . . . . . . . 7 Thr N . 19336 1 31 . 1 1 9 9 GLN H H 1 8.184 . . . . . . . . 8 Gln H . 19336 1 32 . 1 1 9 9 GLN C C 13 176.074 . . . . . . . . 8 Gln C . 19336 1 33 . 1 1 9 9 GLN CA C 13 56.410 . . . . . . . . 8 Gln CA . 19336 1 34 . 1 1 9 9 GLN CB C 13 29.613 . . . . . . . . 8 Gln CB . 19336 1 35 . 1 1 9 9 GLN N N 15 121.381 . . . . . . . . 8 Gln N . 19336 1 36 . 1 1 10 10 SER H H 1 8.127 . . . . . . . . 9 Ser H . 19336 1 37 . 1 1 10 10 SER C C 13 174.776 . . . . . . . . 9 Ser C . 19336 1 38 . 1 1 10 10 SER CA C 13 59.027 . . . . . . . . 9 Ser CA . 19336 1 39 . 1 1 10 10 SER CB C 13 64.145 . . . . . . . . 9 Ser CB . 19336 1 40 . 1 1 10 10 SER N N 15 115.660 . . . . . . . . 9 Ser N . 19336 1 41 . 1 1 11 11 CYS H H 1 8.336 . . . . . . . . 10 Cys H . 19336 1 42 . 1 1 11 11 CYS CA C 13 56.015 . . . . . . . . 10 Cys CA . 19336 1 43 . 1 1 11 11 CYS CB C 13 41.540 . . . . . . . . 10 Cys CB . 19336 1 44 . 1 1 11 11 CYS N N 15 119.586 . . . . . . . . 10 Cys N . 19336 1 45 . 1 1 12 12 CYS H H 1 8.291 . . . . . . . . 11 Cys H . 19336 1 46 . 1 1 12 12 CYS CA C 13 56.658 . . . . . . . . 11 Cys CA . 19336 1 47 . 1 1 12 12 CYS CB C 13 41.526 . . . . . . . . 11 Cys CB . 19336 1 48 . 1 1 12 12 CYS N N 15 119.133 . . . . . . . . 11 Cys N . 19336 1 49 . 1 1 13 13 PHE C C 13 175.066 . . . . . . . . 12 Phe H . 19336 1 50 . 1 1 14 14 ALA H H 1 7.883 . . . . . . . . 13 Ala H . 19336 1 51 . 1 1 14 14 ALA C C 13 177.074 . . . . . . . . 13 Ala C . 19336 1 52 . 1 1 14 14 ALA CA C 13 53.091 . . . . . . . . 13 Ala CA . 19336 1 53 . 1 1 14 14 ALA CB C 13 19.869 . . . . . . . . 13 Ala CB . 19336 1 54 . 1 1 14 14 ALA N N 15 122.472 . . . . . . . . 13 Ala N . 19336 1 55 . 1 1 15 15 TYR H H 1 7.782 . . . . . . . . 14 Tyr H . 19336 1 56 . 1 1 15 15 TYR CA C 13 58.482 . . . . . . . . 14 Tyr CA . 19336 1 57 . 1 1 15 15 TYR CB C 13 40.170 . . . . . . . . 14 Tyr CB . 19336 1 58 . 1 1 15 15 TYR N N 15 117.029 . . . . . . . . 14 Tyr N . 19336 1 59 . 1 1 16 16 ILE C C 13 174.747 . . . . . . . . 15 Ile H . 19336 1 60 . 1 1 17 17 ALA H H 1 7.873 . . . . . . . . 16 Ala H . 19336 1 61 . 1 1 17 17 ALA C C 13 176.845 . . . . . . . . 16 Ala C . 19336 1 62 . 1 1 17 17 ALA CA C 13 52.283 . . . . . . . . 16 Ala CA . 19336 1 63 . 1 1 17 17 ALA CB C 13 19.670 . . . . . . . . 16 Ala CB . 19336 1 64 . 1 1 17 17 ALA N N 15 124.077 . . . . . . . . 16 Ala N . 19336 1 65 . 1 1 18 18 ARG H H 1 7.706 . . . . . . . . 17 Arg H . 19336 1 66 . 1 1 18 18 ARG CA C 13 54.997 . . . . . . . . 17 Arg CA . 19336 1 67 . 1 1 18 18 ARG CB C 13 30.503 . . . . . . . . 17 Arg CB . 19336 1 68 . 1 1 18 18 ARG N N 15 119.255 . . . . . . . . 17 Arg N . 19336 1 69 . 1 1 19 19 PRO C C 13 176.146 . . . . . . . . 18 Pro CA . 19336 1 70 . 1 1 19 19 PRO CB C 13 31.860 . . . . . . . . 18 Pro N . 19336 1 71 . 1 1 20 20 LEU H H 1 7.854 . . . . . . . . 19 Leu H . 19336 1 72 . 1 1 20 20 LEU CA C 13 53.227 . . . . . . . . 19 Leu CA . 19336 1 73 . 1 1 20 20 LEU CB C 13 42.359 . . . . . . . . 19 Leu CB . 19336 1 74 . 1 1 20 20 LEU N N 15 121.444 . . . . . . . . 19 Leu N . 19336 1 75 . 1 1 21 21 PRO C C 13 176.937 . . . . . . . . 20 Pro CA . 19336 1 76 . 1 1 21 21 PRO CB C 13 31.761 . . . . . . . . 20 Pro N . 19336 1 77 . 1 1 22 22 ARG H H 1 8.124 . . . . . . . . 21 Arg H . 19336 1 78 . 1 1 22 22 ARG C C 13 176.069 . . . . . . . . 21 Arg C . 19336 1 79 . 1 1 22 22 ARG CA C 13 56.882 . . . . . . . . 21 Arg CA . 19336 1 80 . 1 1 22 22 ARG CB C 13 30.462 . . . . . . . . 21 Arg CB . 19336 1 81 . 1 1 22 22 ARG N N 15 118.299 . . . . . . . . 21 Arg N . 19336 1 82 . 1 1 23 23 ALA H H 1 7.951 . . . . . . . . 22 Ala H . 19336 1 83 . 1 1 23 23 ALA C C 13 177.350 . . . . . . . . 22 Ala C . 19336 1 84 . 1 1 23 23 ALA CA C 13 52.834 . . . . . . . . 22 Ala CA . 19336 1 85 . 1 1 23 23 ALA CB C 13 19.746 . . . . . . . . 22 Ala CB . 19336 1 86 . 1 1 23 23 ALA N N 15 121.559 . . . . . . . . 22 Ala N . 19336 1 87 . 1 1 24 24 HIS H H 1 8.297 . . . . . . . . 23 His H . 19336 1 88 . 1 1 24 24 HIS C C 13 174.977 . . . . . . . . 23 His C . 19336 1 89 . 1 1 24 24 HIS CA C 13 55.868 . . . . . . . . 23 His CA . 19336 1 90 . 1 1 24 24 HIS CB C 13 28.675 . . . . . . . . 23 His CB . 19336 1 91 . 1 1 24 24 HIS N N 15 115.398 . . . . . . . . 23 His N . 19336 1 92 . 1 1 25 25 ILE H H 1 8.011 . . . . . . . . 24 Ile H . 19336 1 93 . 1 1 25 25 ILE C C 13 176.250 . . . . . . . . 24 Ile C . 19336 1 94 . 1 1 25 25 ILE CA C 13 62.717 . . . . . . . . 24 Ile CA . 19336 1 95 . 1 1 25 25 ILE CB C 13 38.741 . . . . . . . . 24 Ile CB . 19336 1 96 . 1 1 25 25 ILE N N 15 119.252 . . . . . . . . 24 Ile N . 19336 1 97 . 1 1 26 26 LYS H H 1 8.264 . . . . . . . . 25 Lys H . 19336 1 98 . 1 1 26 26 LYS C C 13 176.780 . . . . . . . . 25 Lys C . 19336 1 99 . 1 1 26 26 LYS CA C 13 58.463 . . . . . . . . 25 Lys CA . 19336 1 100 . 1 1 26 26 LYS CB C 13 32.737 . . . . . . . . 25 Lys CB . 19336 1 101 . 1 1 26 26 LYS N N 15 121.267 . . . . . . . . 25 Lys N . 19336 1 102 . 1 1 27 27 GLU H H 1 7.939 . . . . . . . . 26 Glu H . 19336 1 103 . 1 1 27 27 GLU C C 13 176.507 . . . . . . . . 26 Glu C . 19336 1 104 . 1 1 27 27 GLU CA C 13 57.318 . . . . . . . . 26 Glu CA . 19336 1 105 . 1 1 27 27 GLU CB C 13 29.244 . . . . . . . . 26 Glu CB . 19336 1 106 . 1 1 27 27 GLU N N 15 117.557 . . . . . . . . 26 Glu N . 19336 1 107 . 1 1 28 28 TYR H H 1 7.848 . . . . . . . . 27 Tyr H . 19336 1 108 . 1 1 28 28 TYR C C 13 175.600 . . . . . . . . 27 Tyr C . 19336 1 109 . 1 1 28 28 TYR CA C 13 59.379 . . . . . . . . 27 Tyr CA . 19336 1 110 . 1 1 28 28 TYR CB C 13 39.015 . . . . . . . . 27 Tyr CB . 19336 1 111 . 1 1 28 28 TYR N N 15 118.673 . . . . . . . . 27 Tyr N . 19336 1 112 . 1 1 29 29 PHE H H 1 7.783 . . . . . . . . 28 Phe H . 19336 1 113 . 1 1 29 29 PHE C C 13 175.199 . . . . . . . . 28 Phe C . 19336 1 114 . 1 1 29 29 PHE CA C 13 58.482 . . . . . . . . 28 Phe CA . 19336 1 115 . 1 1 29 29 PHE CB C 13 40.170 . . . . . . . . 28 Phe CB . 19336 1 116 . 1 1 29 29 PHE N N 15 117.133 . . . . . . . . 28 Phe N . 19336 1 117 . 1 1 30 30 TYR H H 1 7.937 . . . . . . . . 29 Tyr H . 19336 1 118 . 1 1 30 30 TYR C C 13 175.802 . . . . . . . . 29 Tyr C . 19336 1 119 . 1 1 30 30 TYR CA C 13 58.280 . . . . . . . . 29 Tyr CA . 19336 1 120 . 1 1 30 30 TYR CB C 13 39.271 . . . . . . . . 29 Tyr CB . 19336 1 121 . 1 1 30 30 TYR N N 15 118.997 . . . . . . . . 29 Tyr N . 19336 1 122 . 1 1 31 31 THR H H 1 7.873 . . . . . . . . 30 Thr H . 19336 1 123 . 1 1 31 31 THR C C 13 174.430 . . . . . . . . 30 Thr C . 19336 1 124 . 1 1 31 31 THR CA C 13 61.907 . . . . . . . . 30 Thr CA . 19336 1 125 . 1 1 31 31 THR CB C 13 69.987 . . . . . . . . 30 Thr CB . 19336 1 126 . 1 1 31 31 THR N N 15 113.544 . . . . . . . . 30 Thr N . 19336 1 127 . 1 1 32 32 SER H H 1 8.028 . . . . . . . . 31 Ser H . 19336 1 128 . 1 1 32 32 SER C C 13 175.007 . . . . . . . . 31 Ser C . 19336 1 129 . 1 1 32 32 SER CA C 13 58.803 . . . . . . . . 31 Ser CA . 19336 1 130 . 1 1 32 32 SER CB C 13 64.195 . . . . . . . . 31 Ser CB . 19336 1 131 . 1 1 32 32 SER N N 15 116.863 . . . . . . . . 31 Ser N . 19336 1 132 . 1 1 33 33 GLY H H 1 8.206 . . . . . . . . 32 Gly H . 19336 1 133 . 1 1 33 33 GLY C C 13 174.146 . . . . . . . . 32 Gly C . 19336 1 134 . 1 1 33 33 GLY CA C 13 45.750 . . . . . . . . 32 Gly CA . 19336 1 135 . 1 1 33 33 GLY N N 15 109.943 . . . . . . . . 32 Gly N . 19336 1 136 . 1 1 34 34 LYS H H 1 8.004 . . . . . . . . 33 Lys H . 19336 1 137 . 1 1 34 34 LYS C C 13 176.493 . . . . . . . . 33 Lys C . 19336 1 138 . 1 1 34 34 LYS CA C 13 56.673 . . . . . . . . 33 Lys CA . 19336 1 139 . 1 1 34 34 LYS CB C 13 33.070 . . . . . . . . 33 Lys CB . 19336 1 140 . 1 1 34 34 LYS N N 15 119.922 . . . . . . . . 33 Lys N . 19336 1 141 . 1 1 35 35 CYS H H 1 8.229 . . . . . . . . 34 Cys H . 19336 1 142 . 1 1 35 35 CYS C C 13 174.260 . . . . . . . . 34 Cys C . 19336 1 143 . 1 1 35 35 CYS CA C 13 55.539 . . . . . . . . 34 Cys CA . 19336 1 144 . 1 1 35 35 CYS CB C 13 41.677 . . . . . . . . 34 Cys CB . 19336 1 145 . 1 1 35 35 CYS N N 15 118.132 . . . . . . . . 34 Cys N . 19336 1 146 . 1 1 36 36 SER H H 1 8.130 . . . . . . . . 35 Ser H . 19336 1 147 . 1 1 36 36 SER C C 13 173.594 . . . . . . . . 35 Ser C . 19336 1 148 . 1 1 36 36 SER CA C 13 58.686 . . . . . . . . 35 Ser CA . 19336 1 149 . 1 1 36 36 SER CB C 13 64.067 . . . . . . . . 35 Ser CB . 19336 1 150 . 1 1 36 36 SER N N 15 116.429 . . . . . . . . 35 Ser N . 19336 1 151 . 1 1 37 37 ASN H H 1 8.006 . . . . . . . . 36 Asn H . 19336 1 152 . 1 1 37 37 ASN CA C 13 51.526 . . . . . . . . 36 Asn CA . 19336 1 153 . 1 1 37 37 ASN CB C 13 39.449 . . . . . . . . 36 Asn CB . 19336 1 154 . 1 1 37 37 ASN N N 15 120.209 . . . . . . . . 36 Asn N . 19336 1 155 . 1 1 38 38 PRO C C 13 176.610 . . . . . . . . 37 Pro CA . 19336 1 156 . 1 1 38 38 PRO CB C 13 32.302 . . . . . . . . 37 Pro N . 19336 1 157 . 1 1 39 39 ALA H H 1 8.075 . . . . . . . . 38 Ala H . 19336 1 158 . 1 1 39 39 ALA C C 13 177.942 . . . . . . . . 38 Ala C . 19336 1 159 . 1 1 39 39 ALA CA C 13 53.501 . . . . . . . . 38 Ala CA . 19336 1 160 . 1 1 39 39 ALA CB C 13 19.296 . . . . . . . . 38 Ala CB . 19336 1 161 . 1 1 39 39 ALA N N 15 120.629 . . . . . . . . 38 Ala N . 19336 1 162 . 1 1 40 40 VAL H H 1 7.624 . . . . . . . . 39 Val H . 19336 1 163 . 1 1 40 40 VAL C C 13 176.363 . . . . . . . . 39 Val C . 19336 1 164 . 1 1 40 40 VAL CA C 13 63.282 . . . . . . . . 39 Val CA . 19336 1 165 . 1 1 40 40 VAL CB C 13 32.634 . . . . . . . . 39 Val CB . 19336 1 166 . 1 1 40 40 VAL N N 15 115.992 . . . . . . . . 39 Val N . 19336 1 167 . 1 1 41 41 VAL H H 1 7.703 . . . . . . . . 40 Val H . 19336 1 168 . 1 1 41 41 VAL C C 13 175.895 . . . . . . . . 40 Val C . 19336 1 169 . 1 1 41 41 VAL CA C 13 63.439 . . . . . . . . 40 Val CA . 19336 1 170 . 1 1 41 41 VAL CB C 13 32.624 . . . . . . . . 40 Val CB . 19336 1 171 . 1 1 41 41 VAL N N 15 120.114 . . . . . . . . 40 Val N . 19336 1 172 . 1 1 42 42 PHE H H 1 7.939 . . . . . . . . 41 Phe H . 19336 1 173 . 1 1 42 42 PHE C C 13 175.886 . . . . . . . . 41 Phe C . 19336 1 174 . 1 1 42 42 PHE CA C 13 58.594 . . . . . . . . 41 Phe CA . 19336 1 175 . 1 1 42 42 PHE CB C 13 39.765 . . . . . . . . 41 Phe CB . 19336 1 176 . 1 1 42 42 PHE N N 15 120.280 . . . . . . . . 41 Phe N . 19336 1 177 . 1 1 43 43 VAL H H 1 7.795 . . . . . . . . 42 Val H . 19336 1 178 . 1 1 43 43 VAL C C 13 176.121 . . . . . . . . 42 Val C . 19336 1 179 . 1 1 43 43 VAL CA C 13 63.111 . . . . . . . . 42 Val CA . 19336 1 180 . 1 1 43 43 VAL CB C 13 32.707 . . . . . . . . 42 Val CB . 19336 1 181 . 1 1 43 43 VAL N N 15 118.186 . . . . . . . . 42 Val N . 19336 1 182 . 1 1 44 44 THR H H 1 7.967 . . . . . . . . 43 Thr H . 19336 1 183 . 1 1 44 44 THR C C 13 174.889 . . . . . . . . 43 Thr C . 19336 1 184 . 1 1 44 44 THR CA C 13 62.256 . . . . . . . . 43 Thr CA . 19336 1 185 . 1 1 44 44 THR CB C 13 70.028 . . . . . . . . 43 Thr CB . 19336 1 186 . 1 1 44 44 THR N N 15 114.524 . . . . . . . . 43 Thr N . 19336 1 187 . 1 1 45 45 ARG H H 1 8.120 . . . . . . . . 44 Arg H . 19336 1 188 . 1 1 45 45 ARG C C 13 176.569 . . . . . . . . 44 Arg C . 19336 1 189 . 1 1 45 45 ARG CA C 13 57.058 . . . . . . . . 44 Arg CA . 19336 1 190 . 1 1 45 45 ARG CB C 13 30.590 . . . . . . . . 44 Arg CB . 19336 1 191 . 1 1 45 45 ARG N N 15 121.417 . . . . . . . . 44 Arg N . 19336 1 192 . 1 1 46 46 LYS H H 1 8.036 . . . . . . . . 45 Lys H . 19336 1 193 . 1 1 46 46 LYS C C 13 176.277 . . . . . . . . 45 Lys C . 19336 1 194 . 1 1 46 46 LYS CA C 13 57.024 . . . . . . . . 45 Lys CA . 19336 1 195 . 1 1 46 46 LYS CB C 13 32.708 . . . . . . . . 45 Lys CB . 19336 1 196 . 1 1 46 46 LYS N N 15 119.563 . . . . . . . . 45 Lys N . 19336 1 197 . 1 1 47 47 ASN H H 1 8.044 . . . . . . . . 46 Asn H . 19336 1 198 . 1 1 47 47 ASN C C 13 174.932 . . . . . . . . 46 Asn C . 19336 1 199 . 1 1 47 47 ASN CA C 13 53.602 . . . . . . . . 46 Asn CA . 19336 1 200 . 1 1 47 47 ASN CB C 13 38.940 . . . . . . . . 46 Asn CB . 19336 1 201 . 1 1 47 47 ASN N N 15 117.512 . . . . . . . . 46 Asn N . 19336 1 202 . 1 1 48 48 ARG H H 1 8.016 . . . . . . . . 47 Arg H . 19336 1 203 . 1 1 48 48 ARG C C 13 175.923 . . . . . . . . 47 Arg C . 19336 1 204 . 1 1 48 48 ARG CA C 13 56.662 . . . . . . . . 47 Arg CA . 19336 1 205 . 1 1 48 48 ARG CB C 13 30.753 . . . . . . . . 47 Arg CB . 19336 1 206 . 1 1 48 48 ARG N N 15 119.816 . . . . . . . . 47 Arg N . 19336 1 207 . 1 1 49 49 GLN H H 1 8.191 . . . . . . . . 48 Gln H . 19336 1 208 . 1 1 49 49 GLN C C 13 175.968 . . . . . . . . 48 Gln C . 19336 1 209 . 1 1 49 49 GLN CA C 13 56.120 . . . . . . . . 48 Gln CA . 19336 1 210 . 1 1 49 49 GLN CB C 13 29.754 . . . . . . . . 48 Gln CB . 19336 1 211 . 1 1 49 49 GLN N N 15 120.120 . . . . . . . . 48 Gln N . 19336 1 212 . 1 1 50 50 VAL H H 1 8.029 . . . . . . . . 49 Val H . 19336 1 213 . 1 1 50 50 VAL CA C 13 62.713 . . . . . . . . 49 Val CA . 19336 1 214 . 1 1 50 50 VAL C C 13 175.751 . . . . . . . . 49 Val CB . 19336 1 215 . 1 1 50 50 VAL N N 15 119.420 . . . . . . . . 49 Val N . 19336 1 216 . 1 1 51 51 CYS H H 1 8.203 . . . . . . . . 50 Cys H . 19336 1 217 . 1 1 51 51 CYS C C 13 173.734 . . . . . . . . 50 Cys C . 19336 1 218 . 1 1 51 51 CYS CA C 13 55.256 . . . . . . . . 50 Cys CA . 19336 1 219 . 1 1 51 51 CYS CB C 13 41.651 . . . . . . . . 50 Cys CB . 19336 1 220 . 1 1 51 51 CYS N N 15 120.125 . . . . . . . . 50 Cys N . 19336 1 221 . 1 1 52 52 ALA H H 1 8.146 . . . . . . . . 51 Ala H . 19336 1 222 . 1 1 52 52 ALA C C 13 176.404 . . . . . . . . 51 Ala C . 19336 1 223 . 1 1 52 52 ALA CA C 13 52.280 . . . . . . . . 51 Ala CA . 19336 1 224 . 1 1 52 52 ALA CB C 13 20.041 . . . . . . . . 51 Ala CB . 19336 1 225 . 1 1 52 52 ALA N N 15 124.050 . . . . . . . . 51 Ala N . 19336 1 226 . 1 1 53 53 ASN H H 1 8.261 . . . . . . . . 52 Asn H . 19336 1 227 . 1 1 53 53 ASN CA C 13 52.374 . . . . . . . . 52 Asn CA . 19336 1 228 . 1 1 53 53 ASN CB C 13 39.028 . . . . . . . . 52 Asn CB . 19336 1 229 . 1 1 53 53 ASN N N 15 118.021 . . . . . . . . 52 Asn N . 19336 1 230 . 1 1 54 54 PRO CB C 13 31.847 . . . . . . . . 53 Pro N . 19336 1 231 . 1 1 55 55 GLU H H 1 7.833 . . . . . . . . 54 Glu H . 19336 1 232 . 1 1 55 55 GLU C C 13 176.832 . . . . . . . . 54 Glu C . 19336 1 233 . 1 1 55 55 GLU CA C 13 57.362 . . . . . . . . 54 Glu CA . 19336 1 234 . 1 1 55 55 GLU CB C 13 29.106 . . . . . . . . 54 Glu CB . 19336 1 235 . 1 1 55 55 GLU N N 15 117.825 . . . . . . . . 54 Glu N . 19336 1 236 . 1 1 56 56 LYS H H 1 8.141 . . . . . . . . 55 Lys H . 19336 1 237 . 1 1 56 56 LYS C C 13 177.655 . . . . . . . . 55 Lys C . 19336 1 238 . 1 1 56 56 LYS CA C 13 58.610 . . . . . . . . 55 Lys CA . 19336 1 239 . 1 1 56 56 LYS CB C 13 32.729 . . . . . . . . 55 Lys CB . 19336 1 240 . 1 1 56 56 LYS N N 15 120.270 . . . . . . . . 55 Lys N . 19336 1 241 . 1 1 57 57 LYS H H 1 8.035 . . . . . . . . 56 Lys H . 19336 1 242 . 1 1 57 57 LYS CA C 13 58.856 . . . . . . . . 56 Lys CA . 19336 1 243 . 1 1 57 57 LYS CB C 13 32.708 . . . . . . . . 56 Lys CB . 19336 1 244 . 1 1 57 57 LYS N N 15 119.435 . . . . . . . . 56 Lys N . 19336 1 245 . 1 1 58 58 TRP CA C 13 59.402 . . . . . . . . 57 Trp H . 19336 1 246 . 1 1 58 58 TRP C C 13 177.913 . . . . . . . . 57 Trp CA . 19336 1 247 . 1 1 58 58 TRP CB C 13 29.298 . . . . . . . . 57 Trp N . 19336 1 248 . 1 1 59 59 VAL H H 1 7.620 . . . . . . . . 58 Val H . 19336 1 249 . 1 1 59 59 VAL C C 13 177.268 . . . . . . . . 58 Val C . 19336 1 250 . 1 1 59 59 VAL CA C 13 66.285 . . . . . . . . 58 Val CA . 19336 1 251 . 1 1 59 59 VAL CB C 13 31.731 . . . . . . . . 58 Val CB . 19336 1 252 . 1 1 59 59 VAL N N 15 118.183 . . . . . . . . 58 Val N . 19336 1 253 . 1 1 60 60 ARG H H 1 7.816 . . . . . . . . 59 Arg H . 19336 1 254 . 1 1 60 60 ARG C C 13 177.939 . . . . . . . . 59 Arg C . 19336 1 255 . 1 1 60 60 ARG CA C 13 59.278 . . . . . . . . 59 Arg CA . 19336 1 256 . 1 1 60 60 ARG CB C 13 29.977 . . . . . . . . 59 Arg CB . 19336 1 257 . 1 1 60 60 ARG N N 15 118.654 . . . . . . . . 59 Arg N . 19336 1 258 . 1 1 61 61 GLU H H 1 7.977 . . . . . . . . 60 Glu H . 19336 1 259 . 1 1 61 61 GLU C C 13 178.310 . . . . . . . . 60 Glu C . 19336 1 260 . 1 1 61 61 GLU CA C 13 58.851 . . . . . . . . 60 Glu CA . 19336 1 261 . 1 1 61 61 GLU CB C 13 28.635 . . . . . . . . 60 Glu CB . 19336 1 262 . 1 1 61 61 GLU N N 15 117.232 . . . . . . . . 60 Glu N . 19336 1 263 . 1 1 62 62 TYR H H 1 8.019 . . . . . . . . 61 Tyr H . 19336 1 264 . 1 1 62 62 TYR C C 13 178.021 . . . . . . . . 61 Tyr C . 19336 1 265 . 1 1 62 62 TYR CA C 13 61.274 . . . . . . . . 61 Tyr CA . 19336 1 266 . 1 1 62 62 TYR CB C 13 38.838 . . . . . . . . 61 Tyr CB . 19336 1 267 . 1 1 62 62 TYR N N 15 119.359 . . . . . . . . 61 Tyr N . 19336 1 268 . 1 1 63 63 ILE H H 1 8.124 . . . . . . . . 62 Ile H . 19336 1 269 . 1 1 63 63 ILE C C 13 177.519 . . . . . . . . 62 Ile C . 19336 1 270 . 1 1 63 63 ILE CA C 13 64.049 . . . . . . . . 62 Ile CA . 19336 1 271 . 1 1 63 63 ILE CB C 13 37.558 . . . . . . . . 62 Ile CB . 19336 1 272 . 1 1 63 63 ILE N N 15 118.196 . . . . . . . . 62 Ile N . 19336 1 273 . 1 1 64 64 ASN H H 1 8.114 . . . . . . . . 63 Asn H . 19336 1 274 . 1 1 64 64 ASN C C 13 176.747 . . . . . . . . 63 Asn C . 19336 1 275 . 1 1 64 64 ASN CA C 13 55.485 . . . . . . . . 63 Asn CA . 19336 1 276 . 1 1 64 64 ASN CB C 13 38.726 . . . . . . . . 63 Asn CB . 19336 1 277 . 1 1 64 64 ASN N N 15 118.209 . . . . . . . . 63 Asn N . 19336 1 278 . 1 1 65 65 SER H H 1 7.822 . . . . . . . . 64 Ser H . 19336 1 279 . 1 1 65 65 SER C C 13 174.777 . . . . . . . . 64 Ser C . 19336 1 280 . 1 1 65 65 SER CA C 13 60.267 . . . . . . . . 64 Ser CA . 19336 1 281 . 1 1 65 65 SER CB C 13 63.766 . . . . . . . . 64 Ser CB . 19336 1 282 . 1 1 65 65 SER N N 15 114.565 . . . . . . . . 64 Ser N . 19336 1 283 . 1 1 66 66 LEU H H 1 7.556 . . . . . . . . 65 Leu H . 19336 1 284 . 1 1 66 66 LEU C C 13 176.804 . . . . . . . . 65 Leu C . 19336 1 285 . 1 1 66 66 LEU CA C 13 55.846 . . . . . . . . 65 Leu CA . 19336 1 286 . 1 1 66 66 LEU CB C 13 42.543 . . . . . . . . 65 Leu CB . 19336 1 287 . 1 1 66 66 LEU N N 15 121.528 . . . . . . . . 65 Leu N . 19336 1 288 . 1 1 67 67 SER H H 1 7.837 . . . . . . . . 66 Ser H . 19336 1 289 . 1 1 67 67 SER C C 13 174.246 . . . . . . . . 66 Ser C . 19336 1 290 . 1 1 67 67 SER CA C 13 58.662 . . . . . . . . 66 Ser CA . 19336 1 291 . 1 1 67 67 SER CB C 13 64.138 . . . . . . . . 66 Ser CB . 19336 1 292 . 1 1 67 67 SER N N 15 113.399 . . . . . . . . 66 Ser N . 19336 1 293 . 1 1 68 68 MET H H 1 8.037 . . . . . . . . 67 Met H . 19336 1 294 . 1 1 68 68 MET C C 13 175.268 . . . . . . . . 67 Met C . 19336 1 295 . 1 1 68 68 MET CA C 13 55.697 . . . . . . . . 67 Met CA . 19336 1 296 . 1 1 68 68 MET CB C 13 33.552 . . . . . . . . 67 Met CB . 19336 1 297 . 1 1 68 68 MET N N 15 120.895 . . . . . . . . 67 Met N . 19336 1 298 . 1 1 69 69 SER H H 1 7.848 . . . . . . . . 68 Ser H . 19336 1 299 . 1 1 69 69 SER CA C 13 59.397 . . . . . . . . 68 Ser CA . 19336 1 300 . 1 1 69 69 SER CB C 13 64.859 . . . . . . . . 68 Ser CB . 19336 1 301 . 1 1 69 69 SER N N 15 119.147 . . . . . . . . 68 Ser N . 19336 1 stop_ save_